Henry F. Schaefer III
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American chemist
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Chemistry
Henry F. Schaefer III's Degrees
- PhD Chemistry Stanford University
Why Is Henry F. Schaefer III Influential?
(Suggest an Edit or Addition)According to Wikipedia, Henry Frederick "Fritz" Schaefer III is a computational and theoretical chemist. He is one of the most highly cited chemists in the world, with a Thomson Reuters H-Index of 121 as of 2020. He is the Graham Perdue Professor of Chemistry and Director of the Center for Computational Chemistry at the University of Georgia. Before becoming professor at Georgia he was professor at University of California, Berkeley and in 2004, he became Professor of Chemistry Emeritus, at UC Berkeley
Henry F. Schaefer III's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
- Advances in methods and algorithms in a modern quantum chemistry program package. (2006) (2045)
- Methods of Electronic Structure Theory (1977) (1740)
- An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations (1988) (1272)
- Atomic and molecular electron affinities: photoelectron experiments and theoretical computations. (2002) (918)
- Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD) (1989) (851)
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. (2017) (846)
- Psi4: an open‐source ab initio electronic structure program (2012) (818)
- Encyclopedia of computational chemistry (1998) (738)
- On the evaluation of analytic energy derivatives for correlated wave functions (1984) (729)
- A Stable Silicon(0) Compound with a Si=Si Double Bond (2008) (562)
- In pursuit of the ab initio limit for conformational energy prototypes (1998) (547)
- Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2 (1986) (533)
- A new implementation of the full CCSDT model for molecular electronic structure (1988) (504)
- An Introduction to Coupled Cluster Theory for Computational Chemists (2007) (500)
- The C2H5 + O2 Reaction Mechanism: High-Level ab Initio Characterizations (2000) (418)
- A stable, neutral diborene containing a B=B double bond. (2007) (402)
- The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects (1986) (356)
- Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application (1987) (331)
- The Configuration Interaction Method: Advances in Highly Correlated Approaches (1999) (321)
- The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications (1979) (313)
- Carbene-stabilized diphosphorus. (2008) (299)
- Analytic Raman intensities from molecular electronic wave functions (1986) (283)
- Psi4 1.4: Open-source software for high-throughput quantum chemistry. (2020) (282)
- The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results (1987) (268)
- Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion (1972) (258)
- Predicting molecules--more realism, please! (2008) (256)
- A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules (1990) (255)
- Applications of electronic structure theory (1977) (254)
- Electronic structure of homoleptic transition metal hydrides: TiH4, VH4, CrH4, MnH4, FeH4, CoH4, and NiH4 (1979) (252)
- Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers. (2004) (249)
- Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach (1980) (243)
- Analytic evaluation and basis set dependence of intensities of infrared spectra (1986) (242)
- Systematic study of molecular anions within the self‐consistent‐field approximation: OH−, CN−, C2H−, NH−2, and CH−3 (1985) (235)
- Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. (2007) (229)
- Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses (2002) (220)
- Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization (1989) (213)
- Concerning zero‐point vibrational energy corrections to electronic energies (1991) (209)
- The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule (1986) (208)
- The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule (1982) (207)
- Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications (1990) (207)
- Homonuclear 3d transition-metal diatomics: A systematic density functional theory study (2000) (198)
- High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. (2006) (196)
- Popular theoretical methods predict benzene and arenes to be nonplanar. (2006) (194)
- Mechanisms for CO production from CO2 using reduced rhenium tricarbonyl catalysts. (2012) (192)
- Planar, twisted, and trans-bent: conformational flexibility of neutral diborenes. (2008) (192)
- Transition structures for the interchange of hydrogen atoms within the water dimer (1990) (191)
- Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations (2007) (184)
- Methylene: A Paradigm for Computational Quantum Chemistry (1986) (180)
- Glycine conformational analysis (1993) (178)
- Gradient techniques for open‐shell restricted Hartree–Fock and multiconfiguration self‐consistent‐field methods (1979) (176)
- Carbene stabilization of diarsenic: from hypervalency to allotropy. (2010) (172)
- The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results (1972) (169)
- Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments. (2012) (169)
- A viable anionic N-heterocyclic dicarbene. (2010) (167)
- Concerning the precision of standard density functional programs : Gaussian, molpro, nwchem, Q-chem, and gamess (2006) (166)
- Potential energy surface for the model unimolecular reaction HNC → HCN (1975) (165)
- The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities (1993) (164)
- The photodissociation of formaldehyde: Potential energy surface features (1979) (163)
- Remarkable aspects of unsaturation in trinuclear metal carbonyl clusters: the triiron species Fe3(CO)n (n = 12, 11, 10, 9). (2006) (162)
- Electron affinities of the DNA and RNA bases. (2001) (161)
- Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions (1982) (161)
- Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions. (2011) (160)
- A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules (1980) (157)
- COMMUNICATIONS Concerning the applicability of density functional methods to atomic and molecular negative ions (1996) (150)
- Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions (1982) (147)
- Vinylidene: Potential energy surface and unimolecular reaction dynamics (1984) (142)
- Systematic Investigation of Electronic and Molecular Structures for the First Transition Metal Series Metallocenes M(C5H5)2 (M = V, Cr, Mn, Fe, Co, and Ni) (2003) (141)
- Design of a Catalytic Active Site for Electrochemical CO2 Reduction with Mn(I)-Tricarbonyl Species. (2015) (140)
- Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method (1986) (140)
- Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HCl (1970) (134)
- The automated solution of second quantization equations with applications to the coupled cluster approach (1991) (133)
- Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory? (2002) (131)
- The optimization of molecular orbitals for coupled cluster wavefunctions (1987) (131)
- Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface (1972) (130)
- The torsional conformations of butane: Definitive energetics from ab initio methods (1997) (130)
- Is Mo/ller–Plesset perturbation theory a convergent ab initio method? (2000) (129)
- Potential energy surface for the Li+HF. -->. LiF+H reaction (1980) (128)
- CH+5: The never‐ending story or the final word? (1993) (127)
- Ab Initio Calculations on 62 Low‐Lying States of the O2 Molecule (1968) (126)
- The protonated water dimer: Extensive theoretical studies of H5O+2 (1994) (125)
- Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1–5 (1998) (124)
- Towards graphite: magnetic properties of large polybenzenoid hydrocarbons. (2003) (124)
- Geometrical structures, force constants, and vibrational spectra of SiH, SiH2, SiH3, and SiH4 (1986) (124)
- The weakly exothermic rearrangement of methoxy radical (CH3O⋅) to the hydroxymethyl radical (CH2OH⋅) (1983) (122)
- Molecular Autoionization Lifetimes and Cross Sections for Penning Ionization: Numerical Results for He* (1s2s 3S) + H(1s 2S) (1972) (122)
- Interaction potential between two rigid HF molecules (1974) (120)
- Vinylidene: The final chapter (1990) (118)
- The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species (1979) (117)
- A theory of self‐consistent electron pairs. Computational methods and preliminary applications (1976) (116)
- Conformers of Gaseous Cysteine. (2009) (115)
- Potential Energy Surface Including Electron Correlation for the Chemical F + H2 → FH + H I. Preliminary Surface (1972) (115)
- Theoretical Treatment of Penning Ionization—He(1s2s 1S, 3S) + H(1s 2S) (1970) (115)
- Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. (2008) (112)
- Ab Initio Potential Curve for the X 3Σg− State of O2 (1971) (112)
- NHC-containing manganese(I) electrocatalysts for the two-electron reduction of CO2. (2014) (111)
- Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions (1997) (111)
- An energetically low‐lying silacyclopropyne isomer of SiC2 (1984) (110)
- The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation (1985) (109)
- Disilyne (Si2H2) revisited (1990) (109)
- Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer (1984) (108)
- Infrared cavity ringdown spectroscopy of methanol clusters: Single donor hydrogen bonding (1999) (108)
- Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene (1977) (107)
- Electron correlation in small metal clusters. Application of a theory of self‐consistent electron pairs to the Be4 system (1976) (107)
- Carbene-Stabilized Parent Phosphinidene† (2010) (106)
- An analysis of the infrared and Raman spectra of the formic acid dimer (HCOOH)2 (1987) (106)
- Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4). (2006) (106)
- Detailed study of the water trimer potential energy surface (1995) (106)
- Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory (1982) (106)
- The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation (1980) (105)
- Sudden polarization: pyramidalization of twisted ethylene (1979) (104)
- Vinylidene: a very shallow minimum on the C2H2 potential energy surface (1981) (104)
- Model studies of chemisorption. Interaction between atomic hydrogen and beryllium clusters (1975) (103)
- Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations (1983) (102)
- Aromaticity: the alternating C--C bond length structures of [14]-, [18]-, and [22]annulene. (2004) (101)
- Valence-Excited States of Carbon Monoxide (1970) (101)
- Reaction path Hamiltonian: Tunneling effects in the unimolecular isomerization HNC→HCN (1980) (101)
- The lithium superoxide radical: Symmetry breaking phenomena and potential energy surfaces (1989) (99)
- Features of the H2CO potential energy hypersurface pertinent to formaldehyde photodissociation (1981) (98)
- The vinylidene-acetylene rearrangement. A self-consistent electron pairs study of a model unimolecular reaction (1978) (98)
- Interatomic correlation energy and the van der Waals attraction between two helium atoms (1971) (97)
- Non-innocent additives in a palladium(II)-catalyzed C-H bond activation reaction: insights into multimetallic active catalysts. (2014) (96)
- Electron Affinities of Polycyclic Aromatic Hydrocarbons (2001) (96)
- Cyclogallanes and Metalloaromaticity. Synthesis and Molecular Structure of Dipotassium Tris((2,6-dimesitylphenyl)cyclogallene), K2[(Mes2C6H3)Ga]3 (Mes = 2,4,6-Me3C6H2): A Structural and Theoretical Examination (1996) (96)
- Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions. (2016) (95)
- Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy (2000) (94)
- Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5 (2005) (94)
- The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene (1987) (93)
- A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method (1988) (93)
- The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO (1989) (93)
- Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory. (2011) (93)
- Toward the laboratory identification of cyclopropenylidene (1985) (93)
- Perturbative triples corrections in state-specific multireference coupled cluster theory. (2010) (92)
- Electron affinity of the guanine-cytosine base pair and structural perturbations upon anion formation. (2002) (92)
- Triplet electronic states of acetylene: cis and trans structures and energetics (1978) (91)
- Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B,C,N,O, and F (1969) (90)
- Theoretical Potential Energy Curves for OH, HF+, HF, HF−, NeH+, and NeH (1972) (89)
- The Nature of the Gallium−Gallium Triple Bond (1998) (89)
- F + H/sub 2/ potential energy surface: the ecstasy and the agony (1985) (89)
- Oxidation of carbene-stabilized diarsenic: diarsene dications and diarsenic radical cations. (2013) (88)
- Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. (2018) (88)
- One- and two-configuration Hartree-Fock limit predictions for the singlet-triplet separation in methylene and silylene (1976) (88)
- The remarkable monobridged structure of Si2H2 (1992) (88)
- Mechanism of the C2H5+O2 reaction (1997) (87)
- Avoided intersection of potential energy surfaces: The (H+ + H2, H + H2+) system (1973) (87)
- The ground state of Si3, two near degenerate isomers (1985) (86)
- To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers (2008) (85)
- Theoretical Study of SO2 Molecular Properties (1970) (85)
- Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2) (2001) (85)
- Analytic energy second derivatives for general MCSCF wave functions (1984) (83)
- Analytic second derivatives for Renner–Teller potential energy surfaces. Examples of the five distinct cases (1984) (83)
- Cleavage of carbene-stabilized disilicon. (2011) (83)
- Model study in chemisorption: molecular orbital cluster theory for atomic hydrogen on be(0001) (1978) (83)
- Multiple d‐type basis functions for molecules containing second row atoms (1985) (83)
- Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open-shell molecular wave functions (1981) (82)
- Calculation of the Attractive He Pair Potential (1970) (82)
- PREDICTING ELECTRON AFFINITIES WITH DENSITY FUNCTIONAL THEORY: SOME POSITIVE RESULTS FOR NEGATIVE IONS (1997) (81)
- C2υ Potential Energy Surfaces for Seven Low‐Lying States of CH2 (1971) (81)
- High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities (2002) (81)
- Stabilization of elusive silicon oxides. (2015) (80)
- The decarboxylation and dehydration reactions of monomeric formic acid (1992) (80)
- Negative Ion Thermochemistry: The Sulfur Fluorides SFn/SFn- (n = 1−7) (1996) (79)
- Role of the Terminal Atoms in the Donor−Acceptor Complexes MX3−D (M = Al, Ga, In; X = F, Cl, Br, I; D = YH3, YX3, X-; Y = N, P, As) (1999) (79)
- Electronic Splitting between the 2B1 and 2A1 States of the NH2 Radical (1971) (78)
- The Adenine−Thymine Base Pair Radical Anion: Adding an Electron Results in a Major Structural Change (2003) (78)
- Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis (1998) (78)
- An efficient computational approach for the evaluation of substituent constants. (2006) (77)
- Is there a transition state for the unimolecular dissociation of cyclotetraoxygen (O4) (1992) (77)
- Analytic third derivatives for self‐consistent‐field wave functions (1984) (77)
- X̃ 1A1, ã 3B1, and à 1B1 electronic state of silylenes. Structures and vibrational frequencies of SiH2, and SiHF, and SiF2 (1983) (76)
- New theoretical evidence for the nonlinearity of the triplet ground state of methylene (1970) (76)
- A new zinc–zinc-bonded compound with a dianionic α-diimine ligand: synthesis and structure of [Na(THF)2]2·[LZn–ZnL] (L = [(2,6-iPr2C6H3)N(Me)C]22−) (2007) (75)
- Relativistic and correlation effects in CuH, AgH, and AuH: Comparison of various relativistic methods (1995) (75)
- Potential energy surfaces related to the ion‐molecule reaction C+ + H2 (1974) (75)
- Geometrical structures and vibrational frequencies of the energetically low‐lying isomers of SiC3 (1990) (75)
- The H+5 potential energy hypersurface: Characterization of ten distinct energetically low‐lying stationary points (1987) (75)
- Thermochemistry of CHn, SiHn (n=0–4), and the cations SiH+, SiH2+, and SiH3+: A converged quantum mechanical approach (1992) (75)
- Diatomic sulfur: Low lying bound molecular electronic states of S2 (1979) (74)
- Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc. (2018) (74)
- New variations in two-electron integral evaluation in the context of direct SCF procedures (1991) (74)
- Electronic structure of the N4+ molecular ion (1981) (73)
- The existence of secondary orbital interactions (2007) (73)
- Curve Crossing of the B 3Σu− and 3Π u States of O2 and Its Relation to Predissociation in the Schumann—Runge Bands (1971) (73)
- A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates (1986) (73)
- Electronic Structures and Potential Energy Curves for the Low‐Lying States of the CN Radical (1971) (73)
- Abinitio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces (1984) (72)
- Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (C6H5CN; X 1A1) and perdeutero cyanobenzene (C6D5CN; X 1A1) formation from reaction of CN(X 2Σ+) with benzene C6H6(X 1A1g), and d6-benzene C6D6(X 1A1g) (1999) (72)
- Hydrogen bonding between the water molecule and the hydroxyl radical (H2O.HO) : the global minimum (1993) (72)
- Binuclear cyclopentadienylcobalt carbonyls: comparison with binuclear iron carbonyls. (2005) (72)
- The protonated water dimer: Brueckner methods remove the spurious C1 symmetry minimum (1998) (72)
- The silicon-carbon double bond: a healthy rivalry between theory and experiment (1982) (71)
- N8: A Structure Analogous to Pentalene, and Other High-Energy Density Minima (1995) (71)
- Methane as a Numerical Experiment for Polarization Basis Function Selection (1971) (71)
- A combined crossed molecular beam and ab initio investigation of C2 and C3 elementary reactions with unsaturated hydrocarbons--pathways to hydrogen deficient hydrocarbon radicals in combustion flames. (2001) (71)
- Near 0 eV electrons attach to nucleotides. (2006) (71)
- Ionization thresholds of small carbon clusters: tunable VUV experiments and theory. (2007) (70)
- The dimers of carbon monoxide and carbon monosulfide. Chemically bound triplet electronic ground states (1983) (70)
- Interpretation of excited state Hartree–Fock analytic derivative anomalies for NO2 and HCO2 using the molecular orbital Hessian (1991) (70)
- Theoretical Studies of the Potential Energy Surfaces and Compositions of the d-Aldo- and d-Ketohexoses (1998) (70)
- The barrier to linearity of water (1999) (69)
- Triplet electronic ground state of trimethylenemethane (1974) (68)
- Geometries of the excited electronic states of HCN (1974) (68)
- Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation Theory (1999) (68)
- Tunneling in the unimolecular decomposition of formaldehyde: a more quantitative study (1981) (68)
- Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. (2009) (68)
- Use of 2h and 3h - p-like coupled-cluster Tamm-Dancoff approaches for the equilibrium properties of ozone (2003) (68)
- Direct Near-Hartree-Fok Calculations on the 1 s Hole States of NO+ (1971) (67)
- Computational study of the aminolysis of esters. The reaction of methylformate with ammonia. (2003) (67)
- Re(I) NHC Complexes for Electrocatalytic Conversion of CO2. (2016) (67)
- Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures. (2010) (67)
- Additions and Corrections - Structure and Tunneling Dynamics of Malonaldehyde. A Theoretical Study. (1983) (67)
- Electron attachment to DNA single strands: gas phase and aqueous solution (2007) (66)
- Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications (1988) (66)
- A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled‐cluster [CCSD(T)] method (1993) (65)
- Electrocatalytic Reduction of Carbon Dioxide by Mn(CN)(2,2'-bipyridine)(CO)3: CN Coordination Alters Mechanism. (2015) (65)
- On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies (2003) (65)
- Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)5, Fe2(CO)9, and Fe3(CO)12 (1998) (65)
- Generalization of the direct configuration interaction method to the Hartree–Fock interacting space for doublets, quartets, and open‐shell singlets. Applications to NO2 and NO2− (1979) (64)
- Hetero-substituted cyclopolysilanes: unusual structures and a new model of bonding in 1,3-disubstituted four-membered rings (1987) (64)
- Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene (1972) (64)
- Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies (1986) (64)
- Glycosidic bond cleavage of pyrimidine nucleosides by low-energy electrons: a theoretical rationale. (2005) (63)
- THE CHEMICAL VAPOR DEPOSITION OF ALUMINUM NITRIDE : UNUSUAL CLUSTER FORMATION IN THE GAS PHASE (1997) (63)
- A critical test of semiempirical FH2 potential energy sufaces: The barrier height for H + FH → HF + H (1975) (63)
- The silicon analog of benzene–hexasilabenzene (Si6H6) (1986) (63)
- Molecular clustering about a positive ion. Structures, energetics, and vibrational frequencies of the protonated hydrogen clusters H+3, H+5, H+7, and H+9 (1983) (63)
- Phenylnitrene: energetics, vibrational frequencies, and molecular structures (1992) (62)
- Model identity SN2 reactions CH3X + X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed. (2005) (62)
- The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method (1990) (62)
- Carbon clusters: The structure of C10 studied with configuration interaction methods (1990) (62)
- Unimolecular thermal fragmentation of ortho-benzyne. (2007) (62)
- Theoretical studies of oxygen rings: Cyclotetraoxygen, O4 (1988) (62)
- 2-Pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study. (2002) (62)
- Origin of the SN2 benzylic effect. (2008) (61)
- POTENTIAL ENERGY CURVES FOR DIATOMIC ZINC AND CADMIUM (1979) (61)
- Three-membered rings of carbon, silicon, and germanium. An analysis of thermodynamic stability to fragmentation (1992) (61)
- Germasilene, (H2Ge:SiH2) and its isomers silylgermylene and germylsilylene: bond dissociation energies, .pi.-bond energies, and predictions of isomeric stability (1990) (61)
- Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions (1970) (61)
- The convergence of the cluster model for the study of chemisorption: Be36H (1983) (61)
- A companion perturbation theory for state-specific multireference coupled cluster methods. (2009) (61)
- Bending Frequency of the C3 Molecule (1972) (60)
- Palladium–Silver Cooperativity in an Aryl Amination Reaction through C–H Functionalization (2016) (60)
- Electron Affinities of Silicon Hydrides: SiHn (n = 0−4) and Si2Hn (n = 0−6) (2000) (60)
- ATOMIC HYPERFINE STRUCTURE. I. POLARIZATION WAVE FUNCTIONS FOR THE GROUND STATES OF B, C, N, O, AND F. (1968) (60)
- Synthesis, Spectroscopy, and Electrochemistry of (α-Diimine)M(CO)3Br, M = Mn, Re, Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction. (2015) (60)
- Penning and associative ionization of triplet metastable helium atoms (1973) (59)
- Analytic energy second derivatives for general correlated wavefunctions, including a solution of the first-order coupled-perturbed configuration-interaction equations (1983) (59)
- Applied Quantum Chemistry (1986) (59)
- Generalization of analytic energy third derivatives for the RHF closed‐shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants (1986) (58)
- The dodecahedral N20 molecule. Some theoretical predictions (1992) (58)
- Carbene-stabilized beryllium borohydride. (2012) (58)
- Molecular structures of the two most stable conformers of free glycine (2007) (58)
- Proton affinities of lysine and histidine : a theoretical consideration of the discrepancy between experimental results from the kinetic and bracketing methods (1993) (57)
- The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods. (2012) (57)
- On the H+F2→HF+F reaction. An ab initio potential energy surface (1973) (57)
- Self-consistent-field wave functions, energies, multipole moments, diamagnetic susceptibility and shielding tensors, and electric field gradient tensors for nitrogen dioxide and ozone (1971) (57)
- Large multiconfiguration self-consistent-field wave functions for the ozone molecule (1981) (57)
- Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory (1984) (57)
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- Conrotatory and disrotatory stationary points for the electrocyclic isomerization of cyclobutene to cis-butadiene (1984) (57)
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- Reactions of ethynyl radicals as a source of C4 and C5 hydrocarbons in Titan's atmosphere (2002) (54)
- Anionic N-Heterocyclic Dicarbene−Borane Binuclear Complexes (2011) (54)
- Reaction paths for the dissociation ã 3A‘ CH2CO→X̃ 3B1 CH2 + X̃ 1Σ+ CO (1988) (54)
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- Equilibrium geometry of the HCCN triplet ground state: Carbene or allene? An open‐shell coupled cluster study including connected triple excitations (1992) (53)
- Cobalt−Cobalt Multiple Bonds in Homoleptic Carbonyls? Co2(CO)x (x = 5−8) Structures, Energetics, and Vibrational Spectra (2001) (53)
- The structure and stability of BH5. Does correlation make it a stable molecule? Qualitative changes at high levels of theory (1994) (53)
- The electron affinities of the silicon fluorides SiFn (n=1–5) (1996) (53)
- In search of triplet silylenes (1991) (53)
- The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. (2005) (52)
- Theoretical study of the H+O3?OH+O2? O+HO2 system (1986) (52)
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- The anharmonic force fields of HOF and F2O (1988) (52)
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- Elementary lesions in DNA subunits: electron, hydrogen atom, proton, and hydride transfers. (2009) (52)
- The uncoupled symmetric stretching frequency of H3 (1978) (51)
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- Infrared intensities of H3O+, H2DO+, HD2O+, and D3O+ (1983) (51)
- Linear Symmetric H4 (1972) (51)
- A unimolecular reaction ABC→A+B+C involving three product molecules and a single transition state. Photodissociation of glyoxal: HCOHCO→H2+CO+CO (1981) (51)
- Dinuclear versus Mononuclear Zinc Compounds from Reduction of LZnCl2 (L = α-Diimine Ligands): Effects of the Ligand Substituent, Reducing Agent, and Solvent (2008) (51)
- Mindless chemistry. (2006) (51)
- Hydrogen bonding between the nitrate anion (conventional and peroxy forms) and the water molecule (1990) (51)
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- Anharmonic force field, vibrational energies, and barrier to inversion of SiH3− (2000) (51)
- First-order wavefunctions, orbital correlation energies, and electron affinities of first-row atoms (1969) (51)
- Electronic structure of Li–H2O and related neutral molecular complexes, including Al–H2O (1978) (50)
- Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima (1991) (50)
- Microsolvation effects on the electron capturing ability of thymine: thymine-water clusters. (2006) (50)
- Toward resolution of the silicon dicarbide (SiC2) saga: Ab initio excursions in the web of polytopism (1997) (50)
- Crossed beams reaction of atomic carbon, C(3Pj), with d6-benzene, C6D6(X 1A1g): Observation of the per-deutero-1,2-didehydro- cycloheptatrienyl radical, C7D5(X 2B2) (1999) (50)
- Thermochemistry of disputed soot formation intermediates C4H3 and C4H5. (2004) (50)
- COMPARISON BETWEEN THE s-CIS AND GAUCHE CONFORMERS OF 1,3-BUTADIENE. (1984) (50)
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- Chemisorption and the properties of metal clusters (1976) (50)
- Ab initio SCF-MO study of cyclopentadienylberyllium hydride and of beryllocene (1978) (49)
- Reaction of phenyl radicals with propyne. (2002) (49)
- ARE CYCLOGALLENES M2(GAH)3 (M = LI, NA, K) AROMATIC ? (1996) (49)
- The second-order Mo/ller–Plesset limit for the barrier to linearity of water (2001) (49)
- Internal rotation barrier and transition state for glyoxal (1981) (48)
- A [10]Annulene isomer may be aromatic, after all (1995) (48)
- Geometry and electronic structure of the hydroperoxyl radical (1971) (48)
- Thermochemistry of key soot formation intermediates: C3H3 isomers. (2007) (48)
- Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application. (2012) (48)
- Cyclic D6h hexaazabenzene - a relative minimum on the hexaazabenzene potential energy hypersurface? (1983) (48)
- Theoretical Description of Molecular Rydberg States: B 1Σ+ and Lowest 3Σ+ States of BH (1971) (48)
- Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene (1981) (48)
- The alkaline earth dimer cations (Be2 +, Mg2 +, Ca2 +, Sr2 +, and Ba2 +). Coupled cluster and full configuration interaction studies† (2013) (47)
- Saddle point geometry and barrier height for H + F2 → HF + F (1974) (47)
- Chemical dynamics of d1-methyldiacetylene (CH3CCCCD;X 1A1) and d1-ethynylallene (H2CCCH(C2D);X 1A′) formation from reaction of C2D(X 2Σ+) with methylacetylene, CH3CCH(X 1A1) (2001) (47)
- Electronic structures of linear C4, C6, C8, and C10 carbon clusters and a symmetry breaking phenomenon (1990) (47)
- Investigating the Effects of Basis Set on Metal-Metal and Metal-Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals. (2013) (47)
- Reaction of acetylene with fulminic acid. The prototype 1,3-dipolar cycloaddition (1980) (47)
- A possible role for triplet H2CN+ isomers in the formation of HCN and HNC in interstellar clouds (1980) (47)
- Electron Correlation in the Lowest 1Σ+ State of Beryllium Oxide (1971) (47)
- Is there an absence of threefold symmetry at the equilibrium geometry of the ground electronic state for NO3 (1989) (47)
- [5]Paracyclophane: an important example of ring strain and aromaticity in hydrocarbon compounds (1987) (47)
- Electrophile affinity: a reactivity measure for aromatic substitution. (2009) (47)
- Binuclear Homoleptic Nickel Carbonyls: Incorporation of Ni−Ni Single, Double, and Triple Bonds, Ni2(CO)x (x = 5, 6, 7) (2000) (47)
- The classical and nonclassical forms of protonated acetylene, C2H+3. Structures, vibrational frequencies, and infrared intensities from explicitly correlated wave functions (1986) (47)
- Spectroscopic constants and potential energy surfaces for the possible interstellar molecules A1NC and A1CN (1995) (46)
- The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH (1986) (46)
- Splitting molecular oxygen en route to a stable molecule containing diphosphorus tetroxide. (2013) (46)
- Analytic force constants for post‐Hartree–Fock wave functions: The simplest case (1983) (46)
- Collisional Quenching of Metastable Hydrogen Atoms (1971) (46)
- GENERATION OF FREE RADICALS AND ELECTROCHEMILUMINESCENCE AT PULSE-POLARIZED OXIDE-COVERED SILICON ELECTRODES IN AQUEOUS SOLUTIONS (1997) (45)
- Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices (2001) (45)
- The ~X1A1 and ~a3B2 states of o-benzyne: a theoretical characterization of equilibrium geometries, harmonic vibrational frequencies, and the singlet-triplet energy gap (1989) (45)
- The X̃ 3B1, ã 1A1, b̃ 1B1, and c̃ 1A1 Electronic States of CH2 (1996) (45)
- Structures, Stabilities, and Ionization Potentials of Dodecahedrane Endohedral Complexes (2002) (45)
- Sulfur oxide: Low-lying bound molecular electronic states of SO (1979) (45)
- A SYSTEMATIC APPLICATION OF DENSITY FUNCTIONAL THEORY TO SOME CARBON-CONTAINING MOLECULES AND THEIR ANIONS (1999) (45)
- Cyclopolysilanes: structure, strain, and the form of the singly occupied molecular orbital in their radical anions (1987) (44)
- Is the oxywater radical cation more stable than neutral oxywater (1996) (44)
- Binding energies of small lithium clusters (Li(n)) and hydrogenated lithium clusters (Li(n)H). (2004) (44)
- Carbene stabilization by aryl substituents. Is bigger better? (2007) (44)
- Mn-NHC Electrocatalysts: Increasing π Acidity Lowers the Reduction Potential and Increases the Turnover Frequency for CO2 Reduction. (2016) (44)
- Ab initio studies of the low-lying electronic states of ketene (1986) (44)
- THE FUZZY INTERFACE BETWEEN SURFACE CHEMISTRY, HETEROGENEOUS CATALYSIS, AND ORGANOMETALLIC CHEMISTRY (1977) (44)
- Ground (2A1) and first excited (2B1(II)) states of CH2+ and BH2 (1971) (44)
- An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald. (2014) (43)
- Theory and applications of spin-restricted open-shell Møller-Plesset theory (1993) (43)
- Further theoretical examination of the F + H2 entrance channel barrier (1985) (43)
- Germanium-germanium multiple bonds: The singlet electronic ground state of Ge2H2 (1990) (43)
- Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies (1994) (43)
- The ab initio limit quartic force field of BH3 (2005) (43)
- The infrared spectrum of the hydrogen bifluoride anion: unprecedented variation with level of theory (1986) (43)
- The monochlorine fluorides (ClFn) and their anions (ClFn-) n = 1-7: structures and energetics (1996) (42)
- Finite Td symmetry models for diamond: from adamantane to super-adamantane (C35H36) (1992) (42)
- Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions (1996) (42)
- Aspects of the reaction mechanism of ethane combustion. 2. Nature of the intramolecular hydrogen transfer (1994) (42)
- The valence isoelectronic molecules CCO, CNN, SiCO, and SiNN in their triplet ground states: Theoretical predictions of structures and infrared spectra (1988) (42)
- Molecular Electronic Structure Theory: 1972-1975 (1976) (42)
- Electron attachment to nucleotides in aqueous solution. (2006) (42)
- The known and unknown group 13 hydride molecules M2H6: Diborane(6), dialane(6), and digallane(6) (1992) (42)
- Structure and energetics of C2H4Br+: ethylenebromonium ion vs. bromoethyl cations (1990) (42)
- RING OPENING OF CYCLOPROPYLIDENE AND INTERNAL ROTATION OF ALLENE (1996) (42)
- Molecular properties of the triatomic difluorides beryllium difluoride, boron difluoride, difluoromethylene, nitrogen difluoride and oxygen difluoride (1973) (41)
- Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide (1985) (41)
- Aspects of the Reaction Mechanism of Ethane Combustion. Conformations of the Ethylperoxy Radical (1992) (41)
- Triplet methylnitrene: an indefinitely stable species in the absence of collisions (1980) (41)
- Oxirene. To be or not to be (1994) (41)
- Absence of an energetically viable pathway for triplet 1,2 hydrogen shifts. A theoretical study of the vinylidene-acetylene isomerization (1978) (41)
- Properties of Small Group IIIA Hydrides Including the Cyclic and Pentacoordinate Structures of Trialane (Al3H9) and Trigallane (Ga3H9): Can Dialane Be Isolated? (1991) (41)
- Infrared spectrum of F.hivin..cntdot.H2O (1988) (40)
- Thermochemistry of the HOSO radical, a key intermediate in fossil fuel combustion. (2009) (40)
- Formulation of the direct configuration interaction method for triplet spin states. Applications to glyoxal (1978) (40)
- Ge2H2: a germanium-containing molecule with a low-lying monobridged equilibrium geometry (1993) (40)
- An examination of the 2 1A1 states of formaldehyde and ketene including analytic configuration interaction energy first derivatives for singlet excited electronic states of the same symmetry as the ground state (1987) (40)
- Energy separation between the open (C2v) and closed (D3h) forms of ozone (1977) (40)
- Crossed beam reaction of cyano radicals with hydrocarbon molecules. II. Chemical dynamics of 1-cyano-1-methylallene (CNCH3CCCH2; X 1A′) formation from reaction of CN(X 2Σ+) with dimethylacetylene CH3CCCH3 (X 1A1′) (1999) (40)
- High level ab initio study on the ground state potential energy hypersurface of the HCO+–COH+ system (1994) (40)
- Use of the molecular orbital Hessian for self-consistent-field (SCF) wavefunctions (1990) (40)
- New Approach to Electronic Structure Calculations for Diatomic Molecules: Application to F2 and Cl2 (1970) (40)
- Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene (1998) (40)
- Establishment of the C(2)H(5)+O(2) reaction mechanism: a combustion archetype. (2008) (40)
- A novel class of molecular complexes: lithium-ammonia, lithium-water, lithium-hydrofluoric acid, lithium-hydrogen sulfide, sodium-water, and sodium-hydrofluoric acid (1977) (39)
- DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 1. Thermodynamics of Elimination Reactions (2001) (39)
- Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction (1975) (39)
- Is there a potential minimum corresponding to singlet methylnitrene? A study of the CH3N to CH2NH rearrangement on the lowest singlet state potential energy hypersurface (1994) (39)
- Hexalithiobenzene: a D6h equilibrium geometry with six lithium atoms in bridging positions (1991) (39)
- Anchoring the Absolute Proton Affinity Scale. (2008) (39)
- Microhydration of cytosine and its radical anion: cytosine.(H2O)n (n=1-5). (2007) (39)
- Radicals Derived from Adenine: Prediction of Large Electron Affinities with a Considerable Spread (2004) (39)
- Exploring the effects of H-bonding in synthetic analogues of nickel superoxide dismutase (Ni-SOD): experimental and theoretical implications for protection of the Ni-SCys bond. (2010) (39)
- Reactions of carbynes. Potential energy surfaces for the doublet and quartet methylidyne (CH) reactions with molecular hydrogen (1977) (38)
- Evaluation of two-electron integrals for explicit r12 theories (2000) (38)
- Theoretical investigation of the electron affinity of CO2 (1981) (38)
- The small planarization barriers for the amino group in the nucleic acid bases. (2006) (38)
- Geometries of the methoxy radical (X 2E and A 2A1 states) and the methoxide ion (1974) (38)
- Characterization of the bifurcated structure of the water dimer (1991) (38)
- Hydroxyl radical reactions with adenine: reactant complexes, transition states, and product complexes. (2010) (38)
- Oxywater (water oxide): new evidence for the existence of a structural isomer of hydrogen peroxide (1992) (38)
- The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods (1989) (38)
- SN2 reaction at neutral nitrogen: transition state geometries and intrinsic barriers. (1993) (38)
- New Isomers of N 8 without Double Bonds (1997) (38)
- Vibrational frequencies of the HF dimer from the coupled cluster method including all single and double excitations plus perturbative connected triple excitations (1995) (38)
- Binuclear homoleptic manganese carbonyls: Mn2(CO)x (x = 10, 9, 8, 7). (2003) (38)
- Homonuclear transition-metal trimers. (2005) (37)
- GEOMETRIES OF THE METHOXY RADICAL (X(2)E AND A(2)A1 STATES) AND THE METHOXIDE ION (1974) (37)
- Mechanism of the photodissociation of s-tetrazine: a unimolecular triple dissociation (1986) (37)
- Molecular properties of excited electronic states: The ã 3A″ and à 1A″ states of formaldehyde (1974) (37)
- Electrophilic aromatic sulfonation with SO3: concerted or classic S(E)Ar mechanism? (2011) (37)
- Abinitio SCF and CI studies of three states of NH2 (1977) (37)
- Unsaturation in binuclear cyclopentadienyliron carbonyls. (2006) (37)
- Electronic structure of dicarbonyls. The ground state of glyoxal (1975) (37)
- The singlet–triplet separation in dichlorocarbene: A surprising difference between theory and experiment (2000) (37)
- Methylsilylene, silaethylene, and silylmethylene: energies, structures, and unimolecular reactivities (1980) (37)
- Mechanisms of electrophilic substitutions of aliphatic hydrocarbons: methane + nitrosonium cation (1993) (37)
- Closs's diradical: some surprises on the potential energy hypersurface (1992) (36)
- Vibrational frequencies of the HCCN molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries (1983) (36)
- A multiconfiguration self‐consistent‐field (MCSCF) study of the bent and linear conformations of HCCN (1987) (36)
- X 3A2, a 1E, and b 1A1 electronic states of methylnitrene (1974) (36)
- The reaction of benzene with a ground state carbon atom, C(3Pj) (2000) (36)
- Ordering of the O-O stretching vibrational frequencies in ozone (1989) (36)
- Vibrational frequencies and infrared intensities for H2CN+, protonated HCN (1984) (36)
- Energy Difference between the Classical and the Nonclassical 2-Norbornyl Cation in Solution. A Combined ab Initio-Monte Carlo Aqueous Solution Study (1995) (36)
- Analysis of the origin of through-space proton NMR deshielding by selected organic functional groups. (2001) (36)
- Effects of microsolvation on uracil and its radical anion: uracil(H2O)n (n = 1-5). (2006) (36)
- Exploring the boundary between aromatic and olefinic character: Bad news for second-order perturbation theory and density functional schemes (1996) (36)
- Krypton Monofluoride and Its Positive Ion (1971) (36)
- Diborane(4) (B2H4): the boron hydride analog of ethylene (1981) (36)
- The simplest metallocene: cyclopentadienyllithium (1976) (36)
- Donor−Acceptor Sandwiches of Main-Group Elements (2005) (36)
- Structures and energies of singlet silacyclopropenylidene and 14 higher lying C2SiH2 isomers. (1986) (36)
- Metal--carbene complexes and the possible role of hydroxycarbene in formaldehyde laser photochemistry (1978) (36)
- Covalent hypercoordination: can carbon bind five methyl ligands? (2014) (36)
- Open (C2v) and closed (D3h) forms of the S3 molecule, thiozone (1977) (35)
- Sodium and Magnesium Complexes with Dianionic α-Diimine Ligands (2008) (35)
- The Electronic Structure and Vibrational Spectrum of trans-HNOO (2004) (35)
- Benchmark configuration interaction spectroscopic constants for X 1Σg+ C2 and X 1Σ+ CN+ (1998) (35)
- Highly Aromatic Planar all-cis-[10]Annulene Derivatives (1996) (35)
- On the viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, AND X@C16H16. (2003) (35)
- The structures, electron affinities, and energetic stabilities of TiOn and TiOn− (n=1–3) (1999) (35)
- The infrared spectrum of the acetylene radical cation C2H+2. A theoretical study using SCF, MCSCF, and CI methods (1987) (35)
- NO2 radical spectroscopy: Vibrational frequencies, dipole moment, and the energy difference between the bent and linear stationary points on the ground state potential surface (1989) (35)
- Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine (1999) (35)
- Electronic structure of dicarbonyls. Glyoxal excited states (1975) (35)
- Vibrational frequencies for silaacetylene and its silylidene and vinylidene isomers (1983) (35)
- Short intramolecular hydrogen bonds: derivatives of malonaldehyde with symmetrical substituents. (2008) (34)
- The anharmonic force fields of silyl fluoride and silyl chloride (1988) (34)
- Infrared spectra of the unknown dialane (Al2H6) and recently observed digallane (Ga2H6) molecules (1989) (34)
- Enthalpy of formation and anharmonic force field of diacetylene. (2009) (34)
- Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor (1987) (34)
- 7Σ+ and 7Π states of manganese hydride (1973) (34)
- Potential Curves for the Valence‐Excited States of Silicon Monoxide. A Theoretical Study (1972) (34)
- Effects of electron correlation on the energies of 2-norbornyl cation structures: evaluation of the nonclassical stabilization energy (1983) (34)
- Additions and Corrections - Structures and Energetics of Planar and Tetrahedral Dilithiomethane. A Near Degeneracy of Singlet and Triplet Electronic States. (1978) (34)
- Natural orbitals from single and double excitation configuration interaction wave functions: their use in second‐order configuration interaction and wave functions incorporating limited triple and quadruple excitations (1992) (34)
- Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects (1981) (34)
- Structures, thermochemistry, and electron affinities of the germanium fluorides, GeFn/GeFn−(n=1–5) (1999) (34)
- The effects of triple and quadruple excitations in configuration interaction procedures for the quantum mechanical prediction of molecular properties (1988) (33)
- Configuration Interaction Study of the X 3Σ−, a 1Δ, and b 1Σ+ States of NH (1971) (33)
- Electron attachment induced proton transfer in a DNA nucleoside pair: 2'-deoxyguanosine-2'-deoxycytidine. (2007) (33)
- Why the Classical and Nonclassical Norbornyl Cations Do Not Resemble the 2-endo- and 2-exo-Norbornyl Solvolysis Transition States(1)(,). (1997) (33)
- Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeH n− (n = 0–4) and Ge2Hn/Ge2H n− (n = 0–6) (2002) (33)
- The radical anions and the electron affinities of perfluorinated benzene, naphthalene and anthracene. (2003) (33)
- On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde (2000) (33)
- Structural and energetic characterization of a DNA nucleoside pair and its anion: deoxyriboadenosine (dA)-deoxyribothymidine (dT). (2005) (33)
- Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting. (2014) (33)
- From Charge Transfer Complexes to Nanorods (2008) (33)
- Gallium Clusters Gan (n = 1−6): Structures, Thermochemistry, and Electron Affinities (2004) (33)
- A Hartree–Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He) (1975) (33)
- Characterizing the mechanism of the double proton transfer in the formamide dimer. (2011) (33)
- Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition. (2004) (33)
- Excited electronic states of ketene (1976) (33)
- STRUCTURE AND ENERGETICS OF ISOMERS OF THE INTERSTELLAR MOLECULE C5H (1999) (33)
- Analytic energy third derivatives for open-shell self-consistent-field wavefunctions (1986) (32)
- The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2). (2010) (32)
- THEORETICAL REACTION COORDINATE FOR THE METHYL ISOCYANIDE ISOMERIZATION (1972) (32)
- Excited singlet electronic states of acetylene: cis and trans structures and energetics (1980) (32)
- Infrared photodissociation spectroscopy of Si+(CO2)n and Si+(CO2)nAr complexes Evidence for unanticipated intracluster reactions (2004) (32)
- The sodium superoxide radical: X~2A2 and 2B2 potential energy surfaces (1991) (32)
- Dimethylcarbene: A Singlet Ground State? (1995) (32)
- Spectroscopic detection and theoretical confirmation of the role of Cr2(CO)5(C5R5)2 and .Cr(CO)2(ketene)(C5R5) as intermediates in carbonylation of N=N=CHSiMe3 to O=C=CHSiMe3 by .Cr(CO)3(C5R5) (R = H, CH3). (2007) (32)
- Probable nonexistence of xenon monofluoride as a chemically bound species in the gas phase (1973) (32)
- An ab initio study of the vibrational spectrum of bicyclo[1.1.0]but-1(3)-ene (1987) (32)
- The deprotonated guanine-cytosine base pair (2006) (32)
- Theoretical studies of borylphosphine, its conjugate base, and the lithium salt of its conjugate base. The use of orbital kinetic energies to determine the origin of the driving force for changes in molecular geometry (1990) (32)
- CARBONYL-WATER HYDROGEN BONDING : THE H2CO-H2O PROTOTYPE (1994) (32)
- Molecular geometry and vibrational frequencies of ozone from compact variational wave functions explicitly including triple and quadruple substitutions (1997) (32)
- The unimolecular dissociation of H2CO on the lowest triplet potential-energy surface (1998) (32)
- Geometrical structure and energetics of Closs's diradical: 1,3-cyclopentadiyl (1979) (32)
- A Stable Anionic Dithiolene Radical. (2017) (32)
- Formyl fluoride photodissociation: Potential energy surface features of singlet HFCO (1990) (32)
- Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)3 COOH with CO2. (2012) (31)
- Singlet–triplet energy separation for silaethylene (1978) (31)
- Molecular structure of the chlorine difluoride and chlorine tetrafluoride radicals. A theoretical study (1976) (31)
- Energetics and Structures of Adamantane and the 1- and 2-Adamantyl Radicals, Cations, and Anions (2003) (31)
- Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents. (2016) (31)
- Dodecahedral and smaller arsenic clusters: Asn, n=2, 4, 12, 20 (1994) (31)
- Pair Correlations and the Electronic Structure of Neon (1970) (31)
- The role of σ and π stabilization in benzene, allyl cation and allyl anion. A canonical orbital energy derivative study (1995) (31)
- Isomerization reactions on the lowest potential energy hypersurface of triplet vinylidene and triplet acetylene (1993) (31)
- Tetradehydrobenzenes: Singlet−Triplet Energy Separations and Vibrational Frequencies (1999) (31)
- Experimental and ab initio study of the infrared spectra of ionic species derived from PF5, PF3, and F3PO and trapped in solid neon (1998) (31)
- Difluorodioxirane: An Unusual Cyclic Peroxide (1996) (31)
- Role of different isomers of the H2CN+ ion in the formation of interstellar HCN and HNC (1978) (31)
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- HNC molecule in interstellar space. Some pertinent theoretical calculations (1973) (31)
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- Efficient use of Jacobi rotations for orbital optimization and localization (1993) (30)
- The infrared spectrum of the nitric oxide dimer cation: Problems for density functional theory and a muddled relationship to experiment (1999) (30)
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- Concerted non-least-motion pathway for the singlet methylene insertion reaction CH/sub 2/(/sup 1/A/sub 1/) + H/sub 2/. -->. CH/sub 4/ (1977) (29)
- Relation between electronic structure and the chemiluminescence arising from collisions between alkaline earth atoms and halogen molecules (1973) (29)
- DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes (2001) (29)
- The gallium–gallium triple bond in a realistic model. A density functional theory study of Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2] (2000) (29)
- What is the nature of polyacetylene neutral and anionic chains HC(2n)H and HC(2n)H(-) (n = 6-12) that have recently been observed? (2002) (29)
- The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions. (2012) (29)
- Substituted Oxirenes (X2C2O, X = BH2, CH3, NH2, OH, F): Can They Be Made? (1994) (29)
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- A combined crossed-beam, ab initio, and Rice–Ramsperger–Kassel– Marcus investigation of the reaction of carbon atoms C(3Pj) with benzene, C6H6(X 1A1g) and d6-benzene, C6D6(X 1A1g) (2002) (29)
- Ground and excited state properties of photoactive platinum(IV) diazido complexes: theoretical considerations. (2011) (29)
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- The nature of the boron-carbon double bond in 2,4-diboramethylenecyclopropane (1984) (29)
- Can oxywater be made (1996) (29)
- Toward functional Ni-SOD biomimetics: achieving a structural/electronic correlation with redox dynamics. (2011) (28)
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- Structure of the boronic acid dimer and the relative stabilities of its conformers. (2006) (28)
- Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. (2018) (28)
- A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment. (2017) (28)
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- Barrier Height for the Exchange Reaction F + HF --> FH + F. (1974) (28)
- Toward the observation of silanone (H2SiO) and hydroxysilylene (HSiOH) via microwave spectroscopy (1994) (28)
- Atomic and molecular hydrogen elimination in the crossed beam reaction of d1-ethinyl radicals C2D(X 2Σ+) with acetylene, C2H2(X 1Σg+): Dynamics of d1-diacetylene (HCCCCD) and d1-butadiynyl (DCCCC) formationPresented at the XIX International Symposium on Molecular Beams, Rome, 3–8 June, 2001. (2002) (28)
- Tungsten hexahydride (WH6) - An equilibrium geometry far from octahedral (1993) (28)
- Cyclic isomers of singlet Si4H4 related to tetrasilacyclobutadiene (1988) (28)
- Correlation diagram for He + He → Be (1974) (28)
- Low-lying triplet electronic states of acetylene:cis3B2 and3A2,trans3Bu and3Au (1993) (28)
- The nearly octahedral hexamethylsulfur and hexamethylselenium molecules: lighter counterparts to the recently synthesized hexamethyltellurium (1993) (28)
- Application of the Energy Derivative Analysis Method to the Cis Monobridged Equilibrium Structures Al2H2, Si2H2, Ga2H2, and Ge2H2 and the Comparable Stationary Points of B2H2 and C2H2 (1994) (28)
- Open-chain and cyclic protonated ozone : the ground-state potential-energy hypersurface (1991) (27)
- Simplest halogen atom plus alkali dimer potential surface: F+Li2→LiF+Li (1973) (27)
- Second-order coupled perturbed hartree—fock equations for closed-shell and open-shell self-consistent-field wavefunctions (1986) (27)
- Spontaneous gas-phase generation of needle-shaped clusters which violate the isolated square rule: a facile road to GaN nanorods? (2004) (27)
- Classical and nonclassical forms of the vinyl cation: A coupled cluster study (1990) (27)
- Cyclopropyne and Silacyclopropyne: A World of Difference (1996) (27)
- Striking similarities between elementary silicon and aluminum compounds: monobridged, dibridged, trans-bent, and vinylidene isomers of aluminum hydride (Al2H2) (1993) (27)
- Mechanistics, structural, and vibrational aspects of the dimerization of silaethylene (1992) (27)
- The attractive quartet potential energy surface for the CH(a 4.SIGMA.-) + CO reaction: a role for the a 4A'' state of the ketenyl radical in combustion? (1993) (27)
- The Electron Affinities of C3O and C4O (2000) (27)
- Metal-Metal Quintuple and Sextuple Bonding in Bent Dimetallocenes of the Third Row Transition Metals. (2010) (27)
- Theoretical Support for the Assignment of X-ogen to the HCO+ Molecular Ion (1973) (27)
- Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD) (1990) (27)
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- The Naphthylcarbene Potential Energy Hypersurface (1997) (26)
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- Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN (1980) (26)
- Orbital-optimized density cumulant functional theory. (2013) (26)
- PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces. (2019) (26)
- The electronic spectrum of s‐tetrazine: Structures and vibrational frequencies of the ground and excited electronic states (1987) (26)
- The thymine radicals and their respective anions: molecular structures and electron affinities (2003) (26)
- A new spin-restricted triple excitation correction for coupled cluster theory (1997) (26)
- Fluorine peroxide (FOOF): A continuing problem for normally reliable theoretical methods (1987) (26)
- Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules. I. Chemical dynamics of phenylmethylacetylene (C6H5CCCH3;X 1A′) formation from reaction of C6H5(X 2A1) with methylacetylene, CH3CCH(X 1A1) (2000) (26)
- Role of Electron Correlation in a Priori Predictions of the Electronic Ground State of BeO (1972) (26)
- The Arsenic Fluorides AsFn(n= 1-6) and Their Anions: Structures, Thermochemistry, and Electron Affinities (2003) (26)
- The gas-phase acidity of H3PO4 (1997) (26)
- A multiconfiguration self‐consistent‐field formalism utilizing the two‐particle density matrix and the unitary group approach (1980) (26)
- Are Heterocyclic 2π-Electron Aromatic Systems HC−Ga(H)−CH, M[HGa−C(H)−GaH], [HGa−C(H)−GaH]-, HSi−Ga(H)−SiH, M[HGa−Si(H)−GaH] (M = Li, Na, and K), and [HGa−Si(H)−GaH]- Stable? (1998) (26)
- The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane‐h4 and ‐d4 and cis‐ and trans‐1,2‐dideuteriothiirane: Ab initio theoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives (1986) (25)
- Effects of electron correlation on the geometrical structure of cyanomethylene (1979) (25)
- X̃3B1, ã1A1, b̃1B1, and c̃1Electronic States of (1998) (25)
- Dipole-supported states. A very low lying excited state of acetaldehyde enolate anion (1980) (25)
- The benzene+OH potential energy surface: intermediates and transition states. (2011) (25)
- The microwave and infrared spectroscopy of benzaldehyde: conflict between theory and experimental deductions. (2004) (25)
- Bis(cycloheptatrienyl) Derivatives of the First-Row Transition Metals : Variable Hapticity of the Cycloheptatrienyl Ring (2008) (25)
- Flat Potential Energy Surface of the Saturated Binuclear Homoleptic Chromium Carbonyl Cr2(CO)11 with One, Two, and Three Bridging Carbonyls: Comparison with the Well-Known [HCr2(CO)10]- Anion and the Related [(μ-H)2Cr2(CO)9]2- and [(μ-H)2Cr2(CO)8]2- Dianions (2001) (25)
- Conformational preferences and electronic structures of Ni(C/sub 2/H/sub 4/)/sub 2/ and Ni(C/sub 2/H/sub 4/)/sub 3/ (1979) (25)
- Isomerization of the interstellar molecule silicon cyanide to silicon isocyanide through two transition states (2003) (25)
- Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions (1997) (25)
- A NEW CONFIGURATION OF 12-CROWN-4 (1991) (25)
- The C̃ 2A2 excited state of NO2: Evidence for a Cs equilibrium structure and a failure of some spin-restricted reference wavefunctions (1997) (25)
- Methylcarbene: The Singlet-Triplet Energy Separation (1992) (25)
- Some properties of H$sub 2$CN$sup +$: A potentially important interstellar species (1974) (25)
- Charge-transfer complexes. NH3O3, NH3SO2, and N(CH3)3SO2 (1976) (25)
- THE NITROSYL AZIDE POTENTIAL ENERGY HYPERSURFACE : A HIGH-ENERGY-DENSITY BOOM OR BUST ? (1996) (25)
- Theoretical investigation of the dimerization of ketene: does the 2S + 2A cycloaddition reaction exist? (1991) (25)
- Density cumulant functional theory: first implementation and benchmark results for the DCFT-06 model. (2010) (25)
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- The Electron Affinities of the Selenium Fluorides SeFn (n = 1−7) (1999) (25)
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- The least-motion insertion reaction methylene(1A1) + molecular hydrogen .fwdarw. methane. Theoretical study of a process forbidden by orbital symmetry (1976) (25)
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- Electron Affinities of the Bromine Fluorides, BrFn (n = 1−7) (1998) (24)
- Some Features of the CH3NC→CH3CN Potential Surface (1972) (24)
- The à 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the à state (1996) (24)
- On the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitals (1996) (24)
- An Experimentally Established Key Intermediate in Benzene Nitration with Mixed Acid. (2015) (24)
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- Bonding of seven carbonyl groups to a single metal atom: theoretical study of M(CO)n (M = Ti, Zr, Hf; n = 7, 6, 5, 4). (2008) (24)
- Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions (1978) (24)
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- C5H4: Pyramidane and Its Low-Lying Isomers (2001) (24)
- Structure, Strain Energy, and Magnetic Susceptibility of [4]Paracyclophane and the Activation Energy for Its Interconversion with 1,4-Tetramethylene Dewar Benzene (1995) (24)
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- (G-H)*-C and G-(C-H)* radicals derived from the guanine.cytosine base pair cause DNA subunit lesions. (2005) (23)
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- Silaketene: A product of the reaction between silylene and carbon monoxide? (1989) (23)
- Interrelationship between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide (1994) (23)
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- Theoretical dipole moment function of the X1Σ+ state of HI (1977) (22)
- Rearrangement barriers in doubly bonded germanium compounds (1992) (22)
- .pi. Electron Delocalization and Compression in Acyclic Acetylenic Precursors to Multidimensional Carbon Networks: Comparison with Experiment for the Recently Synthesized Tris(trimethylsilyl)-Substituted Tetraethynylmethane. Structures, Thermochemistry, Infrared Spectra, Polarizabilities, and Hyperp (1994) (22)
- Model organometallic systems. The interaction of 2S beryllium(1+) ion, 1S beryllium, and 3P beryllium atoms with acetylene and ethylene (1976) (22)
- Molecular and electronic structure of phosphonium cyclopropylide: a theoretical study (1983) (22)
- COMPLETE THEORETICAL STRUCTURES FOR THE CLASSICAL AND NONCLASSICAL FORMS OF THE 2-NORBORNYL CATION AND FOR EDGE-PROTONATED NORTRICYCLENE (1982) (22)
- Why the energetic minimum aluminum vinylidene is not observed in low-temperature aluminum + acetylene reactions (1985) (22)
- The cyanate and 2-phosphaethynolate anion congeners ECO- (E = N, P, As, Sb, Bi): prelude to experimental characterization. (2014) (22)
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- Electron correlation and the reality of xenon difluoride (1975) (22)
- trans-Dimethyldisilyne (Si2(CH3)2): an achievable synthetic target (1991) (22)
- Chlorogallanes (GaClH2, GaCl2H, and GaCl3) and Their Dimer Isomers (1991) (22)
- Equilibrium geometry of trimethylenemethane and the absence of an adjacent secondary minimum on the triplet potential energy surface (1978) (22)
- The ClO4 radical: Experiment versus theory (1997) (22)
- Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid (2002) (22)
- cyclo-Dodecaoxygen, O12: comparison with the experimentally characterized S12 molecule (1989) (22)
- The ν5 vibrational frequency of the vinyl radical: Conflict between theory and experiment (2002) (22)
- THERMAL STEREOMUTATIONS OF CYCLOPROPANE AND OF ISOTOPICALLY LABELED CYCLOPROPANES ASSESSED THROUGH AB INITIO COMPUTATIONAL METHODS AND KINETIC ISOTOPE EFFECT CALCULATIONS (1994) (22)
- The hydroperoxyl radical dimer: Triplet ring or singlet string? (1997) (22)
- Binuclear homoleptic copper carbonyls Cu(2)(CO)(x) (x = 1-6): remarkable structures contrasting metal-metal multiple bonding with low-dimensional copper bonding manifolds. (2001) (22)
- Analytic energy second derivatives for paired-excited multi-configuration self-consistent-field wavefunctions. Application of the PE MCSCF model to H2O, CH2, HCN, HCCH, H2CO, NH3, CH4, and C2H4 (1988) (22)
- Analytic energy second derivatives for paired-excited multi-configuration self-consistent-field wavefunctions. Application of the PE MCSCF model to H2O, CH2, HCN, HCCH, H2CO, NH3, CH4, and C2H4 (1988) (22)
- Prospects for making organometallic compounds with BF ligands: fluoroborylene iron carbonyls. (2010) (22)
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- Combustion chemistry: important features of the C3H5 potential energy surface, including allyl radical, propargyl + H2, allene + H, and eight transition states. (2011) (22)
- Transition states for the abstraction reactions of triplet methylene with hydrogen and methane (1976) (22)
- Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde (1988) (22)
- Subtle basis set effects on hydrogen bonded systems (1999) (21)
- Molecular structures and energetics for the lowest triplet states of glyoxal (1985) (21)
- Unsaturated Binuclear Cyclopentadienylmanganese Carbonyl Derivatives Related to Cymantrene (2008) (21)
- THE GAS PHASE STRUCTURE OF TRANSITION METAL DIHYDRIDES (1980) (21)
- Dynamic complexation of copper(I) chloride by carbene-stabilized disilicon. (2014) (21)
- The silaformyl radical HSiO and its energetically lower‐lying isomer SiOH (1985) (21)
- Geometrical structure and vibrational frequencies for the oxygen analogue of hexasulfur (1988) (21)
- Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+ (1986) (21)
- Planar 3A2' - orthogonal 1B1 energy separation for trimethylenemethane (1978) (21)
- Quantum chemistry in the 21st century (Special topic article) (2000) (21)
- 1-Silavinylidene: The First Unsaturated Silylene (1995) (21)
- Electrophile affinity: quantifying reactivity for the bromination of arenes. (2010) (21)
- Electron affinities of the radicals derived from cytosine. (2005) (21)
- A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions. (2014) (21)
- A comparison between hydrogen and halogen bonding: the hypohalous acid-water dimers, HOXH2O (X = F, Cl, Br). (2019) (21)
- Tetrasilacyclobutadiylidene: the lowest energy cyclic isomer of singlet Si4H4? (1989) (21)
- The global minimum structure of SiC3: The controversy continues (2002) (21)
- The Beryllium tetramer: profiling an elusive molecule. (2011) (21)
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- Abnormal carbene-silicon halide complexes. (2016) (21)
- Ionization potentials of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH). (2005) (21)
- Theoretical studies of metal-phosphate interactions: interaction of Li+, Na+, K+, Be++, Mg++, and Ca++ with H2PO4- and (CH3O)2PO2-: implications for nucleic acid solvation. (1975) (21)
- Ga2H2: planar dibridged, vinylidene-like, monobridged, and trans equilibrium geometries (1993) (21)
- Structure and dissociation energy of the weakly bound complex, hydrogen-methonium ion, CH5+(H2) (1993) (21)
- Electronic structure and properties of krypton difluoride (1972) (21)
- Quantum mechanical frequencies and matrix assignments to Al2H2 (1997) (21)
- Acetylene: Synergy between theory and experiment (1993) (21)
- A theoretical approach to the single-source precursor concept: quantum chemical modeling of gas-phase reactions (2001) (21)
- Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): structures and energetics of monomeric and dimeric compounds (n = 1, 2). (2008) (21)
- A search for interstellar silicon nitride (1984) (21)
- Scratching the surface of the water dication (1999) (21)
- Electron correlation effects on the excitation energies of the lowest triplet states of glyoxal (1977) (21)
- PYROPHOSPHATE STRUCTURES AND REACTIONS : EVALUATION OF ELECTROSTATIC EFFECTS ON THE PYROPHOSPHATES WITH AND WITHOUT ALKALI CATIONS (1994) (20)
- Some new structures of C28 (1999) (20)
- Conformational Stability of 3-Fluoropropene: A Challenging Problem for Both Theory and Experiment (2002) (20)
- Cyclopentadienylidene in interstellar space (1990) (20)
- Analytic configuration interaction gradient studies of SH4, sulfurane (1981) (20)
- Weak attraction between water and methane. [Water-methane model] (1974) (20)
- Methylnitrene; theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine (1989) (20)
- Quantification of Aromaticity Based on Interaction Coordinates: A New Proposal. (2016) (20)
- The triphosphorus anion (P3−) : a near degeneracy between equilateral triplet and linear singlet electronic states (1990) (20)
- Mechanism of the H+O3 reaction (1981) (20)
- The [C6H10]•+ Hypersurface: the Parent Radical Cation Diels−Alder Reaction (1999) (20)
- NF5Viable or Not (1998) (20)
- The HO+2 molecular ion. Geometrical structure and vibrational frequencies (1984) (20)
- Comparative energy derivative analyses of the HBO–BOH and AlOH–HAlO potential energy hypersurfaces (1994) (20)
- Spectroscopic constants and potential energy surfaces for silanone (H2SiO), hydroxysilylene (HSiOH), the hydroxysilylene dimer, and the disilynyl radical (Si2H) (1996) (20)
- (1,2)-hydrogen shift in monovalent carbon compounds: The methylcarbyne-vinyl radical isomerization (1992) (20)
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- Fascinating transformations of donor-acceptor complexes of group 13 metal (Al, Ga, In) derivatives with nitriles and isonitriles: from monomeric cyanides to rings and cages. (2003) (20)
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- Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene. (2018) (19)
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- RING OPENING OF SUBSTITUTED CYCLOPROPYLIDENES TO CYCLIC ALLENES (1997) (19)
- Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy (2011) (19)
- Electron attachment to PCl3 and POCl3, 296–552 K (1998) (19)
- 3Σ− and 3Π states of GeC and GeSi: The problematic dissociation energy of GeC (2003) (19)
- The X̃ AlOH–X̃ HAlO isomerization potential energy hypersurface (1993) (19)
- Magnetic Hyperfine Structure of NO2 (1971) (19)
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- SIGN OF THE DIPOLE MOMENT AND OTHER PROPERTIES OF METHYLSILANE (1972) (19)
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- The Electrophilic Reactions of Aliphatic Hydrocarbons: Substitution and Cleavage of Ethane by NO+ (1995) (19)
- Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm (1987) (19)
- An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting effects of zero-point vibration, scalar relativity, and core–valence correlation (2002) (19)
- Structural isomerization of cyclopropane: a new mechanism through propylidene (1999) (19)
- The unknown unsubstituted tetrazines: 1,2,3,4-tetrazine and 1,2,3,5-tetrazine (1991) (19)
- The dissociation mechanism of triplet formaldehyde (1990) (19)
- Fragmentation surface of triplet ketene (1998) (19)
- Re-examining ammonia addition to the Criegee intermediate: converging to chemical accuracy. (2018) (19)
- Boronyl ligand as a member of the isoelectronic series BO(-) → CO → NO(+): viable cobalt carbonyl boronyl derivatives? (2010) (19)
- Molecular geometries of disilane, silylgermane and digermane. Is there a discrepancy between experiment and theory? (1995) (19)
- Reappraisal of the disrotatory transition state for the ring opening of cyclopropane (1991) (19)
- Unsaturated trinuclear ruthenium carbonyls: large structural differences between analogous carbonyl derivatives of the first, second, and third row transition metals. (2008) (19)
- [10]Annulene: The Wealth of Energetically Low-Lying Structural Isomers of the Same (CH)10 Connectivity (1994) (19)
- High-spin electronic states of the experimentally observed molecular ions methylenemanganese (MnCH2+) and methylenechromium (CrCH2+) (1982) (19)
- Sodium Pentaphosphacyclopentadienide (NaP5) and the Pentaphosphacyclopentadienide Ion (P 5⊖) : Theoretical Predictions of Molecular Structures, Infrared and Raman Spectra (1989) (18)
- Naked organosulfur clusters: The infrared spectrum of the C2S molecule (1992) (18)
- Analytic gradients for density cumulant functional theory: the DCFT-06 model. (2012) (18)
- Walsh diagram for zinc difluoride (1972) (18)
- Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals (2001) (18)
- Stable Hexacoordinated Neutral Complexes between Silyl Halides and Two Water or Two Ammonia Molecules: SiX4Y2(X = H, F, Cl; Y = H2O, NH3) (2001) (18)
- The Symmetric Exchange Reaction OH + H2O → H2O + OH: Convergent Quantum Mechanical Predictions. (2016) (18)
- Chromium-chromium multiple bonding in Cr2(CO)9 (2003) (18)
- Aquated metaphosphate (PO3-.cntdot.(H2O)n) clusters. Molecular anion structures, energetics, and vibrational frequencies (1993) (18)
- Model systems for probing metal cation hydration: the V+(H2O) and ArV+(H2O) complexes. (2007) (18)
- Investigation of XNO and XON (where X=Cl or Br) and their protonated isomers (1992) (18)
- The anharmonic force fields of PH3, PHF2, PF3, PH5, and H3PO (1990) (18)
- Relative Energies of Silaethylene and Methylsilylene (1988) (18)
- Exploring mechanisms of a tropospheric archetype: CH3O2 + NO. (2015) (18)
- What is the lowest energy structure of the NS2 molecule (1990) (18)
- Seven isomers of protonated nitrosyl fluoride (1990) (18)
- Large scale scientific computation via minicomputer (1977) (18)
- Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates. (2018) (18)
- The open chain or chemically bonded structure of H2O4: The hydroperoxyl radical dimer (1985) (18)
- Molecular structure and infrared spectrum of protonated nitrous oxide (1986) (18)
- Bowlane: towards planar tetracoordinate carbon (1992) (18)
- Singlet cyclobutyne: a relative minimum on the C/sub 4/H/sub 4/ potential energy hypersurface (1983) (18)
- Electron attachment to the guanine-cytosine nucleic acid base pair and the effects of monohydration and proton transfer. (2012) (18)
- Violation of the isolated square rule for group 13-15 oligomers: theoretical prediction of a new class of inorganic polymers. (2005) (18)
- Benchmarking the Electron Affinity of Uracil. (2014) (18)
- Dinitrogen sulfide (N2S) and its protonated isomers (1991) (18)
- The limits of stability of multiply charged monocyclic aromatic cations: C3H3+, C4H42+, C5H53+, C6H64+, C7H7+, C8H82+, C9H93+ (1977) (18)
- Multi-fidelity Gaussian process modeling for chemical energy surfaces (2019) (18)
- A contribution to the understanding of the structure of xenon hexafluoride (1995) (18)
- Sulfur clusters: structure, infrared, and Raman spectra of cyclo-S6 and comparison with the hypothetical cyclo-O6 molecule (1992) (18)
- REACTION PATHWAYS FOR THE TRIPLET METHYLENE ABSTRACTION CH2((3)B1)+H2-CH3+H (1973) (18)
- A model transition metal-carbene system MnCH2 (1977) (17)
- Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA. (2014) (17)
- The puzzling infrared spectra of the nitric oxide dimer radical cation: a systematic application of Brueckner methods (2000) (17)
- Self-consistent-field potential energy surface in three dimensions for the Cl + H2 → ClH + H chemical reaction (1971) (17)
- [5]Paracyclophane: molecular structure and implications for aromaticity (1986) (17)
- Isomerization of PO3-.(H2O)n clusters to H2PO4-.(H2O)n-1: transition states and barrier heights (1993) (17)
- Correlated wavefunctions for the water molecule (1978) (17)
- Radicals Derived from Guanine: Structures and Energetics (2005) (17)
- Benchmark studies of electron correlation in six-electron systems (1994) (17)
- Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2→FH+H (1988) (17)
- F + (H2O)2 reaction: the second water removes the barrier. (2013) (17)
- Unsaturated binuclear homoleptic metal carbonyls M2(CO)x (M = Fe, Co, Ni; x = 5, 6, 7, 8). Are multiple bonds between transition metals possible for these molecules? (2001) (17)
- Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with α-Diimine Ligands: A Computational Study (2011) (17)
- Structural isomerization of the gas-phase 2-norbornyl cation revealed with infrared spectroscopy and computational chemistry. (2014) (17)
- Relationship between the energy of donor–acceptor bond and the reorganization energy in molecular complexes (2002) (17)
- Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities (1990) (17)
- Vibrational frequencies and geometries for the open HF trimer (1986) (17)
- Structures and stabilities of isomeric [10]annulenes (1981) (17)
- Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis (2020) (17)
- Molecular Structures and Energetics Associated with Hydrogen Atom Addition to the Guanine-Cytosine Base Pair. (2007) (17)
- The SF6− enigma for density functional theory: is the KMLYP functional a reasonable solution for this problematic anion? (2003) (17)
- The X̃ 2Π and à 2Σ+ electronic states of the HCSi radical: Characterization of the Renner–Teller effect in the ground state (2001) (17)
- Repulsive 3∑− and low-lying (⩾ 1.9 eV) 3∑+ states of BeO☆ (1971) (17)
- Photodissociation of Cerium Oxide Nanocluster Cations. (2016) (17)
- Structure and energetics of the lowest 1A1 and 1B1 states of dichlorocarbene (1991) (17)
- Easy chairs: the conformational preferences of polyfluorocyclohexanes (2013) (17)
- Do the vinyl isomers of C2H2Cl+ and C2H2Br+ exist ? (1991) (17)
- Equilibrium structures and vibrational frequencies for diatomic molecules. An assessment of the CCSDT-1 method, incorporating coupled-cluster single, double, and linearized triple excitations (1988) (17)
- Periodane: A wealth of structural possibilities revealed by the Kick procedure (2007) (17)
- Three isomers of the nitrite ion (1974) (17)
- Is silver a mere terminal oxidant in palladium catalyzed C–H bond activation reactions?† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc04540f (2019) (16)
- The peculiar trend of cyclic perfluoroalkane electron affinities with increasing ring size. (2005) (16)
- Tetraphenyldihydrocyclobutaarenes—what causes the extremely long 1.72 Å C–C single bond? (1998) (16)
- Benzyne : higher-level theoretical evidence for the weak triple bond (1991) (16)
- Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga). (2003) (16)
- Possibilities for titanium-titanium multiple bonding in binuclear cyclopentadienyltitanium carbonyls: 16-electron metal configurations and four-electron donor bridging carbonyl groups as alternatives. (2010) (16)
- Bis(cyclobutadiene)nickel: geometrical and electronic structure (1981) (16)
- Three isomers of the aluminum-acetylene system (1979) (16)
- Periodic Trends for Transition Metal Dihydrides MH2, Dihydride Dihydrogen Complexes MH2·H2, and Tetrahydrides MH4 (M = Ti, V, and Cr) (1996) (16)
- Germylene energetics: electron affinities and singlet-triplet gaps of GeX(2) and GeXY species (X, Y = H, CH(3), SiH(3), GeH(3), F, Cl, Br, I). (2009) (16)
- Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self‐consistent field study of the cyclopropenyl radical C3H3 (1984) (16)
- Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie (1987) (16)
- Full configuration interaction benchmarks for the states of methylene (1997) (16)
- Singlet C2H2Li2: Acetylenic and 1,2-Dilithioethene Isomers. A Remarkably Congested Potential Energy Hypersurface for a Simple Organometallic System (1994) (16)
- Coupling of Fluoroborylene Ligands To Give a Viable Cyclopentadienyliron Carbonyl Complex of Difluorodiborene (FB═BF) (2011) (16)
- Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst. (2018) (16)
- Electron attachment to the hydrogenated Watson-Crick guanine cytosine base pair (GC+H): conventional and proton-transferred structures. (2008) (16)
- Unsaturation in Binuclear Cyclobutadiene Iron Carbonyls: Triplet Structures, Four-Electron Bridging Carbonyl Groups, and Perpendicular Structures (2008) (16)
- Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix. (2013) (16)
- Analytic energy derivative methods for excited singlet states of the same symmetry as the electronic ground state (1985) (16)
- Aluminum−Phosphorus Compounds with Low Coordination Numbers: Structures, Energies, and Vibrational Frequencies of the AlPH2, AlPH3, and AlPH4 Isomers and the H3Al−PH3 Adduct (1997) (16)
- Stable Boron Dithiolene Radicals. (2018) (16)
- PATHWAYS FOR THE REACTION OF THE BUTADIENE RADICAL CATION, C4H6.+, WITH ETHYLENE (1999) (16)
- The structures, energies, vibrational, and rotational frequencies, and dissociation energy of GeH+5 (1994) (16)
- Hydrogen-bonded double-proton transfer in five guanine-cytosine base pairs after hydrogen atom addition. (2012) (16)
- Energetics of the low-lying isomers of HCCO (2004) (15)
- The infrared spectrum of difluorovinylidene, F2C=C: (1990) (15)
- Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region. (2016) (15)
- Geometry of the LiO2 radical (1973) (15)
- Spin-orbit corrected potential energy surface features for the I ((2)P(3/2)) + H2O → HI + OH forward and reverse reactions. (2014) (15)
- BERKELEY: An “open ended” Configuration Interaction (CI) program designed for minicomputers (1978) (15)
- Analyses of the ScO− and ScO2− photoelectron spectra (2000) (15)
- Guanine nucleotides: base-centered and phosphate-centered valence-bound radical anions in aqueous solution. (2010) (15)
- ALUMINUM MONOCARBONYL AND ALUMINUM ISOCARBONYL (1996) (15)
- Potential curves and inelastic cross sections for low energy collisions of O+ and He (1973) (15)
- Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene. (2006) (15)
- MEDIUM RING COMPOUNDS AND THEIR ANIONS : A SYSTEMATIC DENSITY FUNCTIONAL THEORY STUDY (1998) (15)
- Successive attachment of electrons to protonated Guanine: (G+H)* radicals and (G+H)- anions. (2006) (15)
- The bitetrahedral molecule C8H6: The shortest possible CC bond distance for a saturated hydrocarbon? (1989) (15)
- Equilibrium geometries for triplet trimethylene, .bul.CH2CH2CH2.bul. (1984) (15)
- Where to look for the electronic spectrum of hydrogen isocyanide, HNC (1984) (15)
- The alkylethynyl radicals, CCCnH2n + 1 (n = 1−4), and their anions (2005) (15)
- An abinitio study on the ground state HBO–BOH system (1995) (15)
- CO2 Reduction Pathways on MnBr(N-C)(CO)3 Electrocatalysts (2018) (15)
- Brillouin-Wigner coupled cluster theory: Fock-space approach (2002) (15)
- Confirmation of the discrepancy between theory and experiment for the B̃1A″ state of HCN (1975) (15)
- Structures and electronic properties of AUn-1Cu and AUn (n ≤ 9) clusters (2007) (15)
- Dimethyldisilyne: a fleetingly observed species incorporating a triple bond? (1987) (15)
- Triplet states of cyclopropenylidene and its isomers. (2010) (15)
- Dicyanocarbene. Triplet and singlet structures and energetics (1976) (15)
- THE RING AND SUPEROXIDE ISOMERS OF SO2 (1995) (15)
- Unsaturated trinuclear osmium carbonyls: comparison with their iron analogues. (2007) (15)
- Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021) (15)
- The molecular structures and energetics of [7]paracyclophane and [8]paracyclophane. an investigation of the boundaries of aromaticity (1988) (15)
- The SiOH+–HSiO+ system: A high level ab initio quantum mechanical study (1995) (14)
- Approaching the Hartree-Fock limit for organotransition metal complexes (1981) (14)
- When might silylenes behave more like carbenes (1985) (14)
- The equilibrium geometry of F2 + in its ground electronic state. A simple example of the effects of symmetry breaking on an observable molecular property (1986) (14)
- Mixed Sandwich Compounds C5H5MC8H8 of the First-Row Transition Metals: Variable Hapticity of the Eight-Membered Ring (2010) (14)
- Nucleophilic Influences and Origin of the SN 2 Allylic Effect. (2018) (14)
- 1,1-dilithioethylene. A ground-state triplet olefin with nearly free rotation about the double bond (1979) (14)
- Iron carbonyl thiocarbonyls: effect of substituting a thiocarbonyl group for a carbonyl group in mononuclear and binuclear iron carbonyl derivatives. (2009) (14)
- The à 1A‘ state of isocyanogen (CNCN) (1994) (14)
- Walsh's Rules and the Small Bond Angle States of Triatomic Dihydride Molecules (1980) (14)
- Theoretical challenge to the experimentally determined geometrical structure of dimethylsilaethylene (1981) (14)
- Stabilizing a different cyclooctatetraene stereoisomer (2017) (14)
- Metallocene versus metallabenzene isomers of nickel, palladium, and platinum (2014) (14)
- Synthesis and molecular structure of an unusual –Ga–Ga–Ga– linked organometallic (2000) (14)
- Stannylenes: structures, electron affinities, ionization energies, and singlet-triplet gaps of SnX2/SnXY and XSnR/SnR2/RSnR′ species (X; Y = H, F, Cl, Br, I, and R; R' = CH3, SiH3, GeH3, SnH3). (2012) (14)
- Cyclopentadienylideneketene: theoretical consideration of an infrared spectrum frequently mistaken for that of benzyne (1992) (14)
- Structure and Conformations of Cyclopentasilane, Si5H10 (1999) (14)
- Structures, thermochemistry, vibrational frequencies and integrated infrared intensities of SF5CF3 and SF5 , with implications for global temperature patterns (2004) (14)
- THE QUEST FOR A METAPHOSPHATE INTERMEDIATE. THE MECHANISMS FOR HYDROLYSIS OF PYROPHOSPHATES WITH AND WITHOUT CATALYSIS (1995) (14)
- Group 13-group 16 heterocubanes [RM(μ3-E)]4 (R = H, CH3; M = Al, Ga, In; E = O, S, Se, Te) and group 13 cubanes [RM(μ3-M)]4 (R = f, cl, CH3, NO2; M = Al, Ga, in): A structural study (2002) (14)
- The structures and vibrational frequencies of the NNO analogs NPO and PNO and their protonated forms (1990) (14)
- The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions (1987) (14)
- The Quest for Metal-Metal Quadruple and Quintuple Bonds in Metal Carbonyl Derivatives: Nb2(CO)9 and Nb2(CO)8. (2012) (14)
- Binuclear iron boronyl carbonyls isoelectronic with the well-known decacarbonyldimanganese (2012) (14)
- SASS: a symmetry adapted stochastic search algorithm exploiting site symmetry. (2007) (14)
- Cyanovinylidene: An observable unsaturated carbene and a possible interstellar molecule (1993) (14)
- The Vinyl Radical and Fluorinated Vinyl Radicals, C2H3-nFn (n = 0−3), and Corresponding Anions: Comparison with the Isoelectronic Complexes [X···YC≡CZ]- (2004) (14)
- Face-fused dicubane (C12H8) and its dicubene isomer : achievable synthetic targets ? (1991) (14)
- Naphthalenyl, Anthracenyl, Tetracenyl, and Pentacenyl Radicals and Their Anions (2003) (14)
- Reduction of Dinitrogen via 2,3'-Bipyridine-Mediated Tetraboration. (2020) (14)
- Concerted unimolecular triple dissociation of s-tetrazine: Transition-state structural optimizations using configuration interaction and coupled cluster methods (1990) (14)
- Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+). (2014) (14)
- Cyclopentadienylidenecarbene : a stable isomer of o-benzyne ? (1991) (14)
- The cyclic, two‐hydrogen bond form of the HO2 dimer (1984) (14)
- In search of definitive signatures of the elusive NCCO radical. (2007) (14)
- Vertical electronic spectrum of NO3: 2A’2, 2E‘(2A2,2B1), and 2E’ states (1988) (14)
- Does oxirene exist? A theoretical inquiry involving the coupled-cluster method (1991) (14)
- Perfluorinated polycyclic aromatic hydrocarbons: anthracene, phenanthrene, pyrene, tetracene, chrysene, and triphenylene. (2009) (14)
- Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking forms (2009) (14)
- Generalization of analytic energy derivatives for configuration interaction wave functions (1987) (14)
- How “Stable” Is Cyclobutyne? The Activation Energy for the Unimolecular Rearrangement to Butatriene (1992) (14)
- Is there an entrance complex for the F+NH3 reaction? (2011) (14)
- Electron attachment to hydrated oligonucleotide dimers: guanylyl-3',5'-cytidine and cytidylyl-3',5'-guanosine. (2010) (14)
- C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. (2017) (14)
- Hydrogen bond–aromaticity cooperativity in self‐assembling 4‐pyridone chains (2016) (14)
- Excited electronic states of HNC, hydrogen isocyanide (1975) (14)
- X̃ 1A1, ã 3B1, Ã 1B1, and B̃ 1A1 Electronic States of (1997) (14)
- Optimization of MCSCF excited states using directions of negative curvature (2002) (14)
- MOLECULAR STRUCTURE and PROPERTIES OF CH3BeF and CH3MgF (1976) (13)
- The infrared spectrum of trimethylenemethane. Predictions of in-plane vibrational frequencies from correlated wave functions (1990) (13)
- Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics. (2014) (13)
- Use of canonical orbital energy derivatives for closed‐shell self‐consistent‐field wave functions (1993) (13)
- First and second energy derivative analyses of the vinylidene and acetylene triplet state potential energy hypersurfaces (1994) (13)
- EXCITED ELECTRONIC STATES OF CARBON DISULPHIDE (1999) (13)
- The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation. (2006) (13)
- Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane (2020) (13)
- Some features of the potential energy surfaces for the F++H2 ion–molecule reaction (1978) (13)
- The protonated guanine-cytosine base pair. (2010) (13)
- Conformational preferences of gas-phase helices: experiment and theory struggle to agree: the seven-residue peptide Ac-Phe-(Ala)5-Lys-H+. (2012) (13)
- The silicon–carbon symmetric stretching fundamental ν1 of Si2C: Nonintuitive theoretical behavior (1992) (13)
- High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction. (2018) (13)
- HYDROXYCARBENE (HCOH) AND PROTONATED FORMALDEHYDE: TWO POTENTIALLY OBSERVABLE INTERSTELLAR MOLECULES (1981) (13)
- The barrier height for decomposition of HN2 (1998) (13)
- Unsaturation in Binuclear (Cyclobutadiene)cobalt Carbonyls with Axial and Perpendicular Structures: Comparison with Isoelectronic Binuclear Cyclopentadienyliron Carbonyls (2007) (13)
- Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory (2011) (13)
- The photohydration of N-alkylpyridinium salts: theory and experiment. (2001) (13)
- Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory1 (2015) (13)
- A new type of sandwich compound: homoleptic bis(trimethylenemethane) complexes of the first row transition metals (2013) (13)
- Isomeric structures of CH2LiF, the prototype carbenoid (1982) (13)
- Is Pd(II)-promoted σ-bond metathesis mechanism operative for the Pd-PEPPSI complex-catalyzed amination of chlorobenzene with aniline? Experiment and theory. (2015) (13)
- Role of Hexacoordinated Silicon Intermediates in the Hydrolysis and Racemization Reactions of Silyl Halides (2001) (13)
- Molecular mechanics (MM4) study of fluorinated hydrocarbons. (2006) (13)
- Characterization of the three lowest-lying singlet electronic states of AlOH (2003) (13)
- Protonated carbonyl sulfide: prospects for the spectroscopic observation of the elusive HSCO+ isomer. (2006) (13)
- Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion (1998) (13)
- Isomer‐dependent reaction mechanisms of cyclic ether intermediates:cis‐2,3‐dimethyloxirane andtrans‐2,3‐dimethyloxirane (2020) (13)
- Diatomic silylynes, germylynes, stannylynes, and plumbylynes: structures, dipole moments, dissociation energies, and quartet-doublet gaps of EH and EX (E = Si, Ge, Sn, Pb; X = F, Cl, Br, I). (2013) (13)
- The long range intermolecular potential of H2-H2 (1972) (13)
- Diatomic molecule symmetry eigenfunctions by direct diagonalization (1970) (13)
- Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2 (2015) (13)
- Analogues of the Lavallo-Grubbs compound Fe3(C8H8)3: equilateral, isosceles, and scalene metal triangles in trinuclear cyclooctatetraene complexes M3(C8H8)3 of the first row transition metals (M = Ti, V, Cr, Mn, Fe, Co, and Ni). (2011) (13)
- Dihydrogen and methane elimination from adducts formed by the interaction of carbenium and silylium cations with nucleophiles. (2004) (13)
- The GaOH–HGaO potential energy hypersurface and the necessity of correlating the 3d electrons (1996) (13)
- Radiative decay lifetimes of CH−2 (1987) (13)
- Vinylidene radical cation: a sizable barrier to unimolecular rearrangement to the acetylene radical cation (1989) (13)
- The silaketenylidene (SiCO) molecule: Characterization of the X̃ 3Σ− and à 3Π states (2000) (13)
- Molecular Structures and Electron Affinities for the Chlorine Oxides ClOO, ClOOO, and ClO3 (C3v) (2002) (13)
- Applying a Smolyak collocation method to Cl2CO (2017) (13)
- The rule breaking Cr2(CO)10. A 17 electron Cr system or a Cr=Cr double bond? (2003) (13)
- Hydrogen bridging in the compounds X2H (X=Al,Si,P,S). (2006) (13)
- Theoretical studies of diphosphene and diphosphinylidene. 2. Some unusual features of the radical cations and anions (1990) (13)
- .pi.-Bonded complex between aluminum and ethylene (1989) (13)
- Ionic excited states of Ne2F (1978) (13)
- The 3A2, 1A2, 3B2, and 1B2 electronic states of CH2: Small bond angle states (1997) (13)
- Unsaturation and Variable Hapticity in Binuclear Azulene Iron Carbonyl Complexes (2010) (13)
- Singlet Methylcarbene: An Elusive Intermediate of the Thermal Decomposition of Diazoethane and Methyldiazirine (1995) (13)
- The silaformyl radical HSiO and its SiOH isomer (1990) (13)
- A theoretical study, using ab initio methods, of tautomerism in 3-amino-1,2,4-triazole in the gas phase and in aqueous solution (1992) (13)
- Aluminirene (HAlC2H2) and aluminirane (HAlC2H4): aluminum-substituted counterparts of cyclopropene and cyclopropane (1990) (13)
- On the convergence of Z-averaged perturbation theory. (2008) (13)
- Bond distance inversion in the equilibrium geometry of the coupled tricyclo[3.1.0.02,6]hexyl molecule C12H14. A puzzling problem in molecular structure (1990) (12)
- Open chain versus cyclic 14-electron triatomics: molecular structures and vibrational frequencies of P2Si, P2C, SiN2 and Si2S (1996) (12)
- THE INFRARED SPECTRUM OF SILACYCLOPROPENYLIDENE (1991) (12)
- Reassignment of the structure of silicon dicarbonyl based on theoretically predicted IR spectra (1989) (12)
- Can the Radical Anion of Alkyl-2-cyanoacrylates Initiate Anionic Polymerization of These Instant Adhesive Monomers? (2002) (12)
- Structures, thermochemistry, and electron affinities of the disilicon fluorides, Si2F n /Si2F− n (n = 1–6) (2001) (12)
- Methylphosphinidene (CH3P) and its rearrangement to phosphaethylene (CH2PH): toward the observation of ground-state triplet CH3P (1993) (12)
- Trifluorosulfane ligand as an analogue of the nitrosyl ligand: highly exothermic fluorine transfer reactions from sulfur to metal in the chemistry of SF3 metal carbonyls of the first row transition metals. (2011) (12)
- Addition–Elimination versus Direct Substitution Mechanisms for Arene Chlorination (2014) (12)
- The characterization of simple organoaluminum fragments: AlCH, AlCH2, and AlCH3 (1990) (12)
- Binuclear Cyclopentadienylmetal Carbonyl Derivatives of the Oxophilic Metal Niobium (2009) (12)
- Chemistry as a function of the fine-structure constant and the electron-proton mass ratio (2010) (12)
- Extreme metal carbonyl back bonding in cyclopentadienylthorium carbonyls generates bridging C2O2 ligands by carbonyl coupling. (2013) (12)
- Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH3O2, and related isotopologues 13CH3OO, CH3 18O18O, and CD3OO (2012) (12)
- Reaction barrier for the methyldiazenyl radical decomposition (CH3N2→CH3+N2) (1994) (12)
- The subtleties of explicitly correlated Z-averaged perturbation theory: choosing an R12 method for high-spin open-shell molecules. (2009) (12)
- Electronic structure of iron trifluoride (1973) (12)
- Energetics and transition-state dynamics of the F + HOCH3 → HF + OCH3 reaction. (2016) (12)
- Isomerization pathway of the aluminum monocarbonyl/isocarbonyl pair, AlCO/AlOC: Evidence of a cyclic minimum (1998) (12)
- The Mechanism of the Thermal Decomposition and the (n-.pi.*) Excited States of Azomethane (1995) (12)
- The ethylenedione anion: Elucidation of the intricate potential energy hypersurface (1995) (12)
- Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case (1973) (12)
- Triple-decker-sandwich versus rice-ball structures for tris(benzene)dimetal derivatives of the first-row transition metals. (2011) (12)
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- Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics (2001) (12)
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- The road to 13-15 nano structures: structures and energetics of (MYH(2))(4) tetramers (M = B, Al, Ga; Y = N, P, As). (2010) (12)
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- The hydroxyethynyl radical (CCOH): an accessible isomer of the ketenyl radical (HCCO)? (1998) (11)
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- Cyclic perfluorocarbon radicals and anions having high global warming potentials (GWPs): structures, electron affinities, and vibrational frequencies. (2004) (11)
- Toward Understanding the Decomposition of Carbonyl Diazide (N3)2C═O and Formation of Diazirinone cycl-N2CO: Experiment and Computations. (2015) (11)
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- Manganese carbonyl nitrosyls: comparison with isoelectronic iron carbonyl derivatives. (2006) (11)
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- Why metalloid-substituted unsaturated compounds are colored (1989) (11)
- Coaxial versus perpendicular structures for a range of binuclear cyclopentadienylpalladium derivatives (2013) (11)
- Self‐consistent‐field wavefunctions using a symmetry‐restricted annihilation of single‐excitations procedure (1976) (11)
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- The equilibrium structure of the ammonium radical Rydberg ground state (2001) (10)
- Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit. (2019) (10)
- Triple-decker sandwiches and related compounds of the first-row transition metals containing cyclopentadienyl and benzene rings. (2010) (10)
- Equilibrium geometry of isocyanomethylene (HCNC) and comparison to the troublesome isomer cyanomethylene (HCCN) (1994) (10)
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- Concerted non-least-motion pathway for the singlet methylene insertion reaction CH2(1A1) + H2 .fwdarw. CH4 (1976) (10)
- Three Lowest-Lying Electronic States of NH2 (1999) (10)
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- Can density cumulant functional theory describe static correlation effects? (2015) (10)
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- The almost bottleable triplet carbene: 2,6-dibromo-4-tert-butyl-2',6'-bis(trifluoromethyl)-4'-isopropyldiphenylcarbene. (2001) (10)
- The 2-Silaketenylidene (CSiO) Radical: Electronic Structure of the X̃ 3Σ- and à 3Π States† (2000) (10)
- Diketene and its cyclic C4H4O2 isomers 1,3-cyclobutanedione and 2,4-dimethylene-1,3-dioxetane (1990) (10)
- The wealth of energetically low-lying isomers for very simple organometallic systems. The aluminum-acetylene (AlC2H2) system (1990) (10)
- Chromium–Chromium Bonding in Binuclear Azulene Chromium Carbonyl Complexes (2010) (10)
- Binuclear cobalt thiocarbonyl carbonyl derivatives: comparison with homoleptic binuclear cobalt carbonyls. (2009) (10)
- X̃ 3Σ- and à 3Π Electronic States of Ketenylidene (CCO): Analysis of the Renner Effect in the Upper State† (2000) (10)
- Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+ System. The Proton Affinity of HSO (2000) (10)
- High-level ab initio calculation of the rotation-vibration energies in the c {sup 1}A{sub 1} state of methylene, CH{sub 2} (1996) (10)
- A peroxy isomer of nitrogen dioxide (1976) (10)
- Protonation of carbene-stabilized diphosphorus: complexation of HP2(+). (2016) (10)
- Calculation of the Electron Affinity of Boron (1968) (10)
- A genealogical electronic coupling procedure incorporating the Hartree–Fock interacting space and suitable for degenerate point groups. Application to excited states of BH3 (1980) (10)
- Molybdenum-molybdenum multiple bonding in homoleptic molybdenum carbonyls: comparison with their chromium analogues. (2012) (10)
- The infrared spectrum of silaethylene (1986) (10)
- Diphosphene and diphosphinylidene. (2009) (10)
- V(CO)7+: A capped octahedral structure completes the 18-electron rule (2008) (10)
- Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering. (2020) (10)
- Isoguanine formation from adenine. (2012) (10)
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- Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction (2014) (10)
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- The silanoic acid dimer (HSiOOH)2: a simple molecular system incorporating two very strong hydrogen bonds (1989) (10)
- Aluminum foils: the contrasting characters of hyperconjugation and steric repulsion in aluminum dimetallocenes. (2011) (10)
- The vibrational frequencies of borane (BH3) : a comparison of high level theoretical results (1993) (10)
- The diazocarbene (CNN) molecule: Characterization of the X̃ 3Σ− and à 3Π electronic states (2004) (10)
- Trifluorophosphine as a bridging ligand in homoleptic binuclear nickel complexes. (2010) (10)
- Structures and Energetics of Adenosine Radicals: (2‘-dAdo − H)• (2004) (10)
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- Structure, Infrared Spectrum, and Dissociation Energy of SiH7+ (1994) (9)
- Quantum-Chemical Study of the Adducts of Silicon Halides with Nitrogen-containing Donors: I. Adducts with Ammonia (2002) (9)
- Spin-Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations. (2018) (9)
- Coupled cluster study of the X̃ 2Π and à 2Σ+ electronic states of the HCGe radical: Renner–Teller splitting and the effects of relativistic corrections (2001) (9)
- The titane molecule (TiH4): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride (1992) (9)
- The singlet electronic ground state isomers of dialuminum monoxide: AlOAl, AlAlO, and the transition state connecting them. (2005) (9)
- Substitution effects on the properties of unsaturated carbenes: fluorovinylidene (HFC:C:) (1993) (9)
- Monofluorinated hydrogen sulfide (HFS): A definitive theoretical prediction of the infrared spectrum (1992) (9)
- Can AlH5 exist (1995) (9)
- Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2O-n (n = 1-4) (2003) (9)
- Intricate internal rotation surface and fundamental infrared transitions of the n-propyl radical. (2015) (9)
- Advancing the Search for Cyclopropenylidenecarbene, the Exocyclic Ring Isomer of Diacetylene (1992) (9)
- DOES SINGLET 1,1-DILITHIOETHENE REALLY PREFER A PERPENDICULAR STRUCTURE ? (1995) (9)
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- Analytic mc scf infrared intensities: application to formaldehyde (1987) (9)
- Structures and energies of C2NH+2 isomers (1989) (9)
- Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylidyne plus Hydrogen Reaction SiH + H2 (1993) (9)
- Gas phase complexes MX3.4,4'Bpy.M'X3(M, M' = Al, Ga; X = Cl, Br): Experiment and theory (2004) (9)
- Effects of Fluorination on Methylene Insertion Reactions (1997) (9)
- The anomalous behavior of the Zeeman anticrossing spectra of à 1Au acetylene: Theoretical considerations (1996) (9)
- Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne. (2006) (9)
- Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state. (2015) (9)
- Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies (2018) (9)
- Hydrogen-atom abstraction from the adenine-uracil base pair. (2007) (9)
- The Binuclear Cyclopentadienylvanadium Carbonyls (η5-C5H5)2V2(CO)7 and (η5-C5H5)2V2(CO)6: Comparison with Homoleptic Chromium Carbonyls (2007) (9)
- THE STRANGE CASE OF THE ETHANE RADICAL CATION (1997) (9)
- Structures and energetics of the deprotonated adenine-uracil base pair, including proton-transferred systems. (2008) (9)
- The pentacyanocyclopentadienyl system: structures and energetics. (2005) (9)
- Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond. (2017) (9)
- Rotational constants for the C̃ 2A2 state of NO2 (1993) (9)
- Vanadium Carbonyl Nitrosyl Compounds: The Carbonyl Nitrosyl Chemistry of an Oxophilic Early Transition Metal (2009) (9)
- Chromium carbonyl nitrosyls: comparison with isoelectronic manganese carbonyl derivatives. (2007) (9)
- Dinickelametallocenes: Sandwich Compounds of the First-Row Transition Metals (M = Fe, Co, Ni) with Two Pentahapto Planar Nickelacycle Ligands (2014) (9)
- Binuclear iron carbonyl nitrosyls: bridging nitrosyls versus bridging carbonyls. (2008) (9)
- Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study. (2019) (9)
- Does the metal–metal sextuple bond exist in the bimetallic sandwich compounds Cr2(C6H6)2, Mo2(C6H6)2, and W2(C6H6)2?† (2013) (9)
- Major difference between the isoelectronic fluoroborylene and carbonyl ligands: triply bridging fluoroborylene ligands in Fe3(BF)3(CO)9 isoelectronic with Fe3(CO)12. (2010) (9)
- Trinuclear iron carbonyl thiocarbonyls: the preference for four- and six-electron donor bridging thiocarbonyl groups over metal-metal multiple bonding, while satisfying the 18-electron rule. (2009) (9)
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- Elusive electron affinity of ClF (2003) (8)
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- Formation of a four-electron donor carbonyl group in the decarbonylation of the unsaturated H2C2Fe2(CO)6 tetrahedrane as an alternative to an iron–iron triple bond (2010) (8)
- The mixed sandwich compounds C5H5MC7H7 of the first row transition metals: variable hapticity of the seven-membered ring (2010) (8)
- Substantial Dissociation Energies for the Recently Synthesized NC-Ag-NH3 and Br-Ag-NH3 Molecules and Their Isovalent Family Members M(CN)XY3 and M(Br)XY3 (M = Cu, Ag, Au; X = N, P; Y = H, F). (2011) (8)
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- Barrier to linearity and anharmonic force field of the ketenyl radical. (2009) (8)
- Mononuclear bis(pentalene) sandwich compounds of the first-row transition metals: variable hapticity of the pentalene rings and intramolecular coupling reactions (2011) (8)
- Stabilization of binuclear chromium carbonyls by substitution of thiocarbonyl groups for carbonyl groups: nearly linear structures for Cr(2)(CS)(2)(CO)(9). (2010) (8)
- Molecular Mechanics (MM4) Studies on Unusually Long Carbon-Carbon Bond Distances in Hydrocarbons. (2016) (8)
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- Bromine Halides: The Neutral Molecules BrClFn (n = 1− 5) and Their Anions Structures, Energetics, and Electron Affinities (1999) (8)
- The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium (2000) (8)
- Structure and energetics of realistic carbynes: (carbohydroxy)carbyne (HOCOC.tplbond.) (1982) (8)
- Computers and molecular quantum mechanics: 1965–2001, a personal perspective (2001) (8)
- Stabilization of three-membered rings by protonation. The cyclic global minium of HP2O+, the protonated phosphorus analogue of nitrous oxide (1991) (8)
- The H2O2-NO2− and H2NO4− isomers of the nitrate anion-water complex (1991) (8)
- Analytic energy second derivatives for open-shell two-configuration self-consistent-field wave functions: application to carbyne and silyne least-motion insertion reactions (1988) (8)
- The Highly Unsaturated Binuclear Chromium Carbonyl Cr2(CO)8 (2004) (8)
- The HO2 + ion: A comparison of theoretical methods for the prediction of anharmonic vibrational frequencies (1989) (8)
- The ability of silylenes to bind excess electrons: electron affinities of SiX(2), and SiXY species (X,Y=H,CH(3),SiH(3),F,Cl,Br). (2004) (8)
- The 3d Rydberg (3A2) electronic state observed by Herzberg and Shoosmith for methylene (1997) (8)
- Excitation energies of the n → π* 3A″ and π → π* 3A′ states of acrolein (1977) (8)
- Cycloheptatrienylidene singlet-triplet energetics: theory responds (1987) (8)
- Some unexpected relationships between first, second and third derivative electron repulsion integrals for diatomic and triatomic molecules (1983) (8)
- (Acetylene)dicobalt Carbonyl Derivatives: Decarbonylation of the H2C2Co2(CO)6 Tetrahedrane (2009) (8)
- A Systematic Study of the X̃ 2B1, Ã 2A1, and B̃ 2B2 States of the Neutral Radical PH2 (2001) (8)
- Open chains versus closed rings: comparison of binuclear butadiene iron carbonyls with their cyclobutadiene analogues (2011) (8)
- Rovibrational energy levels for the electronic ground state of AlOH (2006) (8)
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- Mononuclear homoleptic allyl complexes of the first row transition metals: species with unusual metal electronic configurations. (2011) (8)
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- Molecular structure of the methyl anion CH - 3 . An investigation of the effects of electron correlation using the theory of self-consistent electron pairs (SCEP) (1999) (7)
- The addition of methanol to Criegee intermediates. (2019) (7)
- The exothermic HCl + OH·(H2O) reaction: removal of the HCl + OH barrier by a single water molecule. (2014) (7)
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- The BERKELEY system. III. General configuration‐interaction methods for open‐shell molecular electronic states (1978) (7)
- Characterizing radiation-induced oxidation of DNA by way of the monohydrated guanine-cytosine radical cation. (2009) (7)
- Characterization of the X̃2A1 and ã4A2 electronic states of CH2 (2002) (7)
- Journey through the potential energy surfaces for the isomerization and decomposition reactions of the telluroformaldehyde analogues: H2A═Te and HFA═Te (A = C, Si, and Ge). (2013) (7)
- Binuclear manganese carbonyl thiocarbonyls: metal–metal multiple bonds versus four-electron donor thiocarbonyl groups (2010) (7)
- Homoleptic binuclear chromium carbonyls: why haven’t they been synthesized as stable molecules? ☆ (2005) (7)
- Mononuclear and binuclear manganese carbonyl hydrides: the preference for bridging hydrogens over bridging carbonyls. (2009) (7)
- Molecules for materials: structures, thermochemistry, and electron affinities of the digermanium fluorides Ge2Fn/Ge2Fn- (n = 1-6): a wealth of unusual structures. (2002) (7)
- Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules. (2008) (7)
- The bending frequency δNS of dinitrogen sulfide (N2S): A theoretical analysis demonstrating the importance of Coriolis coupling terms (1993) (7)
- Revision of the experimental electron affinity of BO (1997) (7)
- The boron—carbon triple bond (B̄C): Some theoretical predictions (1990) (7)
- Definitive Ab Initio Studies of Model SN 2 Reactions (2003) (7)
- Correspondence between higher order energy derivative formalisms for restricted Hartree-Fock and correlated wavefunctions (1987) (7)
- A mechanistic study of the ring-opening reaction of singlet oxirane (1993) (7)
- Dispersion Effects in Stabilizing Organometallic Compounds: The Tetra-1-Norbornyl Derivatives of the First Row Transition Metals as Exceptional Examples. (2019) (7)
- Coordination Properties of Bridging Diazene Ligands in Unusual Diiron Complexes (2010) (7)
- Ring structure of the NO dimer radical cation: A possible new assignment of the mysterious IR absorption at 1424 cm−1 (2002) (7)
- 1,3,5-Trisilabenzene: has it been synthesized? (1995) (7)
- Reaction Energetics for the Abstraction Process C2H3 + H2 → C2H4 + H (2011) (7)
- Homoleptic mononuclear and binuclear osmium carbonyls Os(CO)n(n = 3-5) and Os2(CO)n (n = 8, 9): comparison with the iron analogues. (2008) (7)
- Ge2H2: A Molecule with a Low-Lying Monobridged Equilibrium Geometry. (1993) (7)
- Thermodynamics of thermal decomposition of group 13 metal trihalide adducts with piperidine: A combined theoretical and experimental study (2006) (7)
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- The lowest triplet electronic states of polyacenes and perfluoropolyacenes (2007) (7)
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- Monobridged Si2H4. (2006) (7)
- NMR chemical shielding surface of N‐Acetyl‐N′‐Methylalaninamide: A density functional study (1997) (7)
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- Unsaturation in Binuclear Benzene Manganese Carbonyls: Comparison with Isoelectronic Cyclopentadienyliron and Cyclobutadienecobalt Derivatives (2008) (7)
- The conjunction of aromaticity and hypervalency: the C5H5SF3 molecule 1,1,1-trifluorothiabenzene (1991) (7)
- A Carbonyl Group Bridging Four Metal Atoms in a Homoleptic Carbonylmetal Cluster: The Remarkable Case of Co4(CO)11 (2008) (7)
- Quantum-Chemical Study of Adducts of Silicon Halides with Nitrogen-containing Donors: IV. Adducts with Pyridine (2003) (7)
- Novel Interhalogen Molecules: Structures, Thermochemistry, and Electron Affinities of Dibromine Fluorides Br2Fn/Br2Fn- (n = 1−6) (2004) (7)
- SiLiF: The competition between electronic effects favoring singlet and triplet ground states. A case study (1985) (7)
- The silyl anion (SiH−3): Harmonic vibrational frequencies and infrared intensities predicted at the SCF, CISD, and CCSD levels of theory with substantial basis sets (1990) (7)
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- Hydration of the Lowest Triplet States of the DNA/RNA Pyrimidines. (2010) (7)
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- Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked (2009) (7)
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- Kinetic and Thermodynamic Studies of the Reactivity of (Trimethylsilyl)diazomethane with HMo(CO)3(C5R5) (R = H, Me). Estimation of the Mo−N2CH2SiMe3 Bond Strength and Experimental Determination of the Enthalpy of Formation of (Trimethylsilyl)diazomethane (2008) (3)
- Structural and Thermodynamic Characteristics of Compounds X2MYH2 (M = Al, Ga, In; X = F, Cl, Br, I; Y = N, P, As) Formed by Hydrogen Halide Elimination from Donor-Acceptor Complexes X3MYH3 (2001) (3)
- Remarkable hydrogen bonding in the radical anions of guanine–cytosine and adenine–thymine (2012) (3)
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- Singlet-triplet splitting of carbohydroxycarbene (1996) (3)
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- Prototypical Transition-Metal Carbenes, (CO)5Cr═CH2, (CO)4Fe═CH2, (CO)3Ni═CH2, (CO)5Mo═CH2, (CO)4Ru═CH2, (CO)3Pd═CH2, (CO)5W═CH2, (CO)4Os═CH2, and (CO)3Pt═CH2: Challenge to Experiment. (2018) (3)
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- Generalization of the direct configuration interaction method to the hartree‐fock interacting space for doublets, quartets, and open‐shell singlets (2009) (0)
- Radicals derived from acetaldehyde and vinyl alcohol. (2017) (0)
- TRANSITION STATE VIBRATIONAL ANALYSIS FOR THE METHYL ISOCYANIDE REARRANGEMENT, CH3NC → CH3CN (1980) (0)
- Aluminirene (HAlC2H2) and Aluminirane (HAlC2H4): Aluminum-Substituted Counterparts of Cyclopropene and Cyclopropane. (1990) (0)
- RELATIVISTIC CONTRIBUTIONS TO THE SINGLET-TRIPLET SEPARATION IN METHYLENE (1981) (0)
- ELECTRONIC STRUCTURE OF NITRENES: LiN, THE SIMPLEST IONIC SPECIES (1975) (0)
- Characterization of the X2A1, A2B1, and X2Pi electronic states of the Ga2H molecule and the X2A' and A 2A" isomerization transition states connecting the three minima. (2006) (0)
- ClF2: Structure and Infrared Spectra of a Weakly Bound Triatomic Molecule. (2010) (0)
- Palladium Catalysis Is PdII-Promoted s-Bond Metathesis Mechanism Operative for the Pd PEPPSI Complex-Catalyzed Amination of Chlorobenzene with Aniline ? Experiment and Theory (2015) (0)
- Tribute to David R. Yarkony. (2014) (0)
- Effect of metal complexation on the equilibrium between methylphosphepine and methylphosphanorcaradiene and their benzo analogues (2016) (0)
- STRUCTURES AND STABILITIES OF ISOMERIC (10)ANNULENES (1981) (0)
- Publisher’s Note: “The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH)” [J. Chem. Phys. 123, 014313 (2005)] (2006) (0)
- THE SILAFORMYL RADICAL HSIO AND ITS ENERGETICALLY LOWER-LYING ISOMER SIOH (1985) (0)
- Computational Studies of Phosphate Derivatives (2010) (0)
- A Cationic Magnesium-Based Dithiolene Radical (2022) (0)
- Distortion of atomic orbitals within molecules (1974) (0)
- CONFORMATIONAL PREFERENCES AND ELECTRONIC STRUCTURES OF BIS (η2-ETHENE)NICKEL(0) AND TRIS(η2-ETHENE)NICKEL(0) (1980) (0)
- Table of Contents, Volume 37, Issue 2. (2016) (0)
- Metal–metal bonding in biscycloheptatrienyl dimetal compounds of the second‐row transition metals (2017) (0)
- Do the Vinyl Isomers of C2H2Cl+ and C2H2Br+ Exist? (1991) (0)
- Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde. (1988) (0)
- YUAN T. LEE - 1986 NOBEL PRIZE IN CHEMISTRY (1987) (0)
- Prototypical metal–oxo bonds: the reactions of Cr(PF3)6, Fe(PF3)5, and Ni(PF3)4 with oxygen (2015) (0)
- Concordant Mode Approach for Molecular Vibrations. (2022) (0)
- Copper formal oxidation states above +1 in organometallic chemistry: the possibility of synthesizing cyclopentadienylcopper chlorides by oxidative addition reactions (2011) (0)
- CALIFORNIA Materials & Molecular Research (2010) (0)
- Activation of Ammonia by a Carbene-Stabilized Dithiolene Zwitterion. (2022) (0)
- The interplay between metal–metal bonds, four‐electron donor carbonyl groups, and five‐electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls (2009) (0)
- The noncovalent interaction between water and the 3P ground state of the oxygen atom* (2022) (0)
- TERT-BUTYL PEROXY RADICAL:GROUND AND FIRST EXCITED STATE ENERGETICS AND FUNDAMENTAL FREQUENCIES (2020) (0)
- Unsaturation in Binuclear First Row Cyclopentadienylmetal Carbonyls as Studied by Density Functional Theory (2010) (0)
- HO/sup +//sub 2/ molecular ion. Geometrical structure and vibrational frequencies (1984) (0)
- Substitution Effects on the Properties of Unsaturated Carbenes: Fluorovinylidene (HFC=C:) (1993) (0)
- TUNABLE VACUUM ULTRAVIOLET PHOTOIONIZATION MEASUREMENTS OF CARBON CLUSTERS (2006) (0)
- Biography of Barbara J. Garrison (2010) (0)
- AB INITIO QUANTUM-CHEMICAL STUDY OF MX4- ANIONS (M = AL, GA, IN; X = F, CL, BR, I) IN THE GAS PHASE (1998) (0)
- POTENTIAL ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR THE CHEMICAL REACTION F + H u> FH + H (1971) (0)
- Appreciation to Brian Howard (1995) (0)
- The highly exothermic hydrogen abstraction reaction H2Te + OH → H2O + TeH: comparison with analogous reactions for H2Se and H2S. (2023) (0)
- Metaphosphate and Tris(methylene)metaphosphate (P(CH2)‐ 3) Anions. Do They Have Three Double Bonds to Phosphorus? (1987) (0)
- EQUILIBRIUM GEOMETRIES FOR TRIPLET TRIMETHYLENE, ·CH2CH2CH2· (1984) (0)
- Fundamental Studies of Ions and Ionic Processes (1998) (0)
- Phenylnitrene: Energetics, Vibrational Frequencies, and Molecular Structures. (1992) (0)
- The Known and Unknown Group 13 Hydride Molecules M2H6: Diborane(6), Dialane(6), and Digallane(6). (1992) (0)
- Editorial for Bartlett special issue (2005) (0)
- Mini-Review on Structure–Reactivity Relationship for Aromatic Molecules: Recent Advances (2022) (0)
- Theoretical studies of hydrocarbon combustion chemistry. Annual progress report (1994) (0)
- THE INSERTION REACTION OF SINGLET METHYLENE WITH MOLECULAR HYDROGEN (1976) (0)
- Rotational constants for the C ̃ 2 A 2 state of NO 2 (2019) (0)
- Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H2CN). (2018) (0)
- Enthalpies of formation for Criegee intermediates: A correlation energy convergence study. (2022) (0)
- Low-Lying Open-Shell Singlet and Triplet States , and Transition States . Search for a Stable Bridged Structuret (2001) (0)
- Vertical electronic spectrum of N0 3 : 2A~, 2£"{2A 2 ,2B 1 ), and 2£' states (2011) (0)
- GROUND AND EXCITED ELECTRONIC STATES OF NEON HYDRIDE (1971) (0)
- Metastability of the super 1 D state of the nitrogen negative ion. (1968) (0)
- Uncoupled symmetric stretching frequency of H/sub 3//sup +/ (1978) (0)
- THREE ISOMERS OF THE NO2(-) ION (1974) (0)
- An Undergraduate Chemistry Lab Exploring Computational Cost and Accuracy: Methane Combustion Energy (2022) (0)
- PROBABLE NONEXISTENCE OF XENON MONOFLUORIDE AS A CHEMICALLY BOUND SPEZIES IN THE GAS PHASE (1973) (0)
- Electronic structure of the N/sub 4//sup +/ molecular ion (1981) (0)
- Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (CâHâCN; X¹Aâ) and perdeutero cyanobenzene (CâDâCN; X¹Aâ) formation from reaction of CN(X¹) (1999) (0)
- The Experimental Vibrational Spectra, Vibrational Assignment, and Normal Coordinate Analysis of Thiirane‐h4 and ‐d4 and cis‐ and trans‐1,2‐Dideuteriothiirane: Ab initio Theoretical IR Spectra of Thiirane, Thiirene, and Isotopically Substituted Derivatives. (1986) (0)
- MULTICONFIGURATION WAVEFUNCTIONS FOR THE $\Pi$-ELECTRON STATES OF ETHYLENE (1972) (0)
- The 2-silaketenyl radical (HCSiO): Ground and first excited electronic states (2000) (0)
- Vinylidene: The Final Chapter? (1991) (0)
- Tuning effects for some cyclic aromatic carbenes bearing remote amino groups. (2014) (0)
- Analytic evaluation of infrared intensities and polarizabilities by two-configuration field wave functions (1986) (0)
- Binuclear cyclopentadienylcobalt sulfur and phosphinidene complexes Cp2Co2E2 (E = S, PX): Comparison with their Iron carbonyl analogues (2010) (0)
- Profile Photo (2009) (0)
- Adiabatic Electron Detachment Energies, Reaction Barriers, Chemical Balance, and Ligand Effects on the Nucleophilicities of Metal Carbonyl Monoanions (2022) (0)
- HIGH SPIN ELECTRONIC STATES OF THE EXPERIMENTALLY OBSERVED MOLECULAR IONS MnCH2+ AND CrCH2+ (1982) (0)
- is published as part of a PCCP Themed (2009) (0)
- The Coupled Cluster Method and the Properties of Energetic Materials (1988) (0)
- Carbene‐Stabilized Dithiolene (L0) Zwitterions (2021) (0)
- Theoretical Studies of Diphosphene and Diphosphinylidene in Their Closed-Shell States, Low-Lying Open-Shell Singlet and Triplet States, and Transition States. Search for a Stable Bridged Structure (1987) (0)
- MOLECULAR PROPERTIES OF EXCITED ELECTRONIC STATES, THE A (3)A′′ AND A (1)A′′ STATES OF FORMALDEHYDE (1975) (0)
- The Thermodynamic Stabilities of Tricyclic Tetraene C12H12 Hydrocarbons. (2000) (0)
- The excited state of NO2: Evidence for a equilibrium structure and a failure of some spin-restricted reference wavefunctions (2019) (0)
- GeH5+ - Structures, Energies, Vibrational Frequencies, and Rotational Constants. (1994) (0)
- Fundamental Studies of Oxygen Rings and Other High Energy Density Molecular Systems. (1994) (0)
- ACETYL CATION AND ITS GEOMETRICAL ISOMERS (1976) (0)
- An ab initio Study of the Vibrational Spectrum of Bicyclo(1.1.0)but-1(3)-ene (1987) (0)
- Tris(Butadiene) Compounds versus Butadiene Oligomerization in Second-Row Transition Metal Chemistry: Effects of Increased Ligand Fields (2021) (0)
- Energetics and kinetics of various cyano radical hydrogen abstractions. (2021) (0)
- Analytic Evaluation of IR Intensities and Polarizabilities by Two-Configuration SCF Wave Functions (1986) (0)
- The Open Chain or Chemically Bonded Structure of H2O4: The Hydroperoxyl Radical Dimer. (1986) (0)
- Theoretical studies of elementary hydrocarbon species and their reactions. Final report, February 15, 1994--February 14, 1997 (1998) (0)
- COMPARATIVE ANALYSIS OF THE RENNER EFFECT IN THE $\tilde{A}^{3}\Pi$ STATE OF CCO, CSiO, SiCO, AND SiSiO WITH EQUATION OF MOTION COUPLED CLUSTER THEORY (EOM-CCSD) (2000) (0)
- Quenching of the Spin − Orbit Interaction Signi fi cantly Diminishes (2014) (0)
- Synthesis of Methanesulfonic Acid Directly from Methane: The Cation Mechanism or the Radical Mechanism? (2021) (0)
- THE HYDROPEROXO (HO2+) MOLECULAR ION. GEOMETRICAL STRUCTURE AND VIBRATIONAL FREQUENCIES (1984) (0)
- MODEL STUDIES OF THE HYDROPHOBIC INTERACTION: WATER-METHANE (1974) (0)
- Potential energy surfaces for chemical reactions. Progress report, March 15, 1988--1989 (1995) (0)
- Characterization of the [Xtilde] 1Σ+ à 3Π and à 1Π electronic states of BBO (2003) (0)
- Counterfactual Quantum Chemistry of Water (2010) (0)
- Butterfly, Vinylidene‐Like, Monobridged and Trans Structures of Si 2 H 2 + : Comparison to the Well‐Characterized Neutral Si 2 H 2 (2023) (0)
- A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide (2014) (0)
- Germasilene (H2Ge=SiH2) and Its Isomers Silylgermylene and Germylsilylene: Bond Dissociation Energies, π‐Bond Energies, and Predictions of Isomeric Stability (1991) (0)
- Methylene Geometry (1986) (0)
- Cumulants as the variables of density cumulant theory: A path to Hermitian triples. (2021) (0)
- Three Lowest‐Lying Electronic States of NH2. (1999) (0)
- FOUR NEW BOUND, LOW-LYING STATES OF CYANOGEN: $sup 4$$Sigma$$sup +$, $sup 4$$Sigma$$sup -$, $sup 4$PI, $sup 4$DE. (1971) (0)
- Toward the Observation of the Tin and Lead Analogs of Formaldehyde. (2022) (0)
- Cyclic, two-hydrogen bond form of the HO/sub 2/ dimer (1984) (0)
- The IR Spectrum of Silacyclopropenylidene. (1991) (0)
- DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. Part 2. Structures of the Oligomers and Thermodynamics of the Association Processes. (2001) (0)
- The Cis Monobridged Equilibrium Geometries of Si2H2, Ge2H2, Al2H2, and Ga2H2: A Fundamentally New Type of Molecular Structure (1993) (0)
- The X1A1 and a3B2 States of o-Benzyne: A Theoretical Characterization of Equilibrium Geometries, Harmonic Vibrational Frequencies, and the Singlet-Triplet Energy Gap. (1989) (0)
- Lawrence Berkeley National Laboratory Recent Work Title THE SHAPE-DRIVEN GRAPHICAL UNITARY GROUP APPROACH TO THE ELECTRON CORRELATION PROBLEM . APPLICATION TO THE ETHYLENE MOLECULE Permalink (2012) (0)
- Elementary constituents of microdevices: the Ge2H fragment. (2006) (0)
- ELECTRON CORRELATION AND THE REALITY OF XeF2 (1975) (0)
- Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory (2022) (0)
- STRUCTURE AND ENERGETICS OF REALISTIC CARBYNES: (CARBOHYDROXY)CARBYNE (HOCOC) (1982) (0)
- INOR 898-Comparison of isoelectronic binuclear benzenemanganese, cyclopentadienyliron, and cyclobutadienecobalt carbonyls (2008) (0)
- Energetically low-lying silacyclopropyne isomer of SiC/sub 2/ (1984) (0)
- ELECTRONIC SYMMETRY BREAKING IN POLYATOMIC MOLECULES. MULTICONFIGURATION SELF-CONSISTENT FIELD STUDY OF THE CYCLOPROPENYL RADICAL C3H3 (1984) (0)
- The attractive quartet potential energy surface for the CH(a{sup 4}{sigma}{sup {minus}}) + CO reaction: A role for the a {sup 4}A`` state of the ketenyl radical in combustion? (1993) (0)
- John A. Pople Special Issue (1996) (0)
- Application to the Ethylene Molecule (2012) (0)
- High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions. (2023) (0)
- Energy separation between the open (C/sub 2//sub v/) and closed (D/sub 3//sub h/) forms of ozone (1977) (0)
- MOLECULAR STRUCTURE AND PROPERTIES OF METHYLBERYLLIUM FLUORIDE AND METHYLMAGNESIUM FLUORIDE (1976) (0)
- Easy chairs: the conformational preferences of polyfluorocyclohexanes3 (2013) (0)
- The HOX···SO2 (X = F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry. (2020) (0)
- Theoretical Investigation of the Dimerization of Ketene: Does the (2S + 2A) Cycloaddition Reaction Exist? (1991) (0)
- The diazocarbene (CNN) molecule: characterization of the X 3Sigma- and A 3Pi electronic states. (2004) (0)
- Agostic Hydrogens in 1‐Norbornyl Metal Cyclopentadienyl Structures (2020) (0)
- Methylnitrene: Theoretical Predictions of Its Molecular Structure and Comparison with the Conventional C-N Single Bond in Methylamine. (1989) (0)
- Cyclopentadienylidenecarbene: A Stable Isomer of o-Benzyne? (1991) (0)
- Nonplanarity at Tri‐Coordinated Aluminum and Gallium: Cyclic Structures for X3Hnm (X: B, Al, Ga) (2004) (0)
- VIBRATIONAL-TORSIONAL COUPLING REVEALED IN THE INFRARED SPECTRUM OF HE-SOLVATED n-PROPYL RADICAL (2015) (0)
- The Electron Affinities of the Selenium Fluorides SeFn (n = 1—7) (2010) (0)
- Hetero‐Substituted Cyclopolysilanes: Unusual Structures and a New Model of Bonding in 1,3‐Disubstituted Four‐Membered Rings (1988) (0)
- The Arsenic Fluorides AsFn (n = 1—6) and Their Anions: Structures, Thermochemistry, and Electron Affinities. (2003) (0)
- INFRARED SPECTRA OF MOLECULAR IONS FORMED FROM $PF_{3}$ AND $PF_{5}$ AND TRAPPED IN A NEON MATRIX (1997) (0)
- Glycine Conformational Analysis. (1993) (0)
- Reaction paths for the dissociation a-italic-tilde /sup 3/A'' CH/sub 2/CO. -->. X /sup 3/B/sub 1/ CH/sub 2/ + X /sup 1/. sigma. /sup +/ CO (1988) (0)
- Definitive ab initio structure for the radical and resolution of the P–O stretching mode assignment (2019) (0)
- Potential energy surfaces for all-trans P5H6(+) and P5Me6(+) may be less complicated than anticipated. (2008) (0)
- The silaketenylidene „ SiCO ... molecule : Characterization of the X̃ 3 S À and à 3 P states (2015) (0)
- Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands (2022) (0)
- ABSENCE OF AN ENERGETICALLY VIABLE PATHWAY FOR TRIPLET 1,2 HYDROGEN SHIFTS. A THEORETICAL STUDY OF THE VINYLIDENE‐ACETYLENE ISOMERIZATION (1979) (0)
- Ring, Chain, and Cluster Compounds in the Cl—Ga—N—H System. (2002) (0)
- Structure, Spectra, and Reaction Energies of the Aluminum—Nitrogen (HAl-NH)2 and (H2Al-NH2)2 Rings and the (HAl-NH)4 Cluster. (1998) (0)
- Infrared spectrum of the acetylene radical cation C/sub 2/H/sup +//sub 2/. A theoretical study using SCF, MCSCF, and CI methods (1987) (0)
- The World Association of Theoretically Oriented Chemists (WATOC) 1996–1999 (1997) (0)
- Characterization of the X̃ 2 Π and à 2 Σ + Electronic States of the Phospaethyne cation (HCP + ) (2005) (0)
- A new zinc-zinc-bonded compound with a dianionic alpha-diimine ligand: synthesis and structure of [Na(THF)2]2 x [LZn-ZnL] (L = [(2,6-(i)Pr2C6H3)N(Me)C]2(2-)). (2007) (0)
- Peroxy and Cyclic Isomers of NO2 and NO- 2. (1991) (0)
- Comparison Between the s-Cis and Gauche Conformers of 1,3-Butadiene (SCF- und CI-Berechnungen mit DZ- und DZ + P-Basissätzen). (1985) (0)
- John A. Pople — Computational Chemistry Pioneer (1993) (0)
- Instructional approach to molecular electronic structure theory (1977) (0)
- Binuclear Alkyne Manganese Carbonyls: Their Rearrangements to Allene, Allyl, and Vinylcarbene Derivatives by Hydrogen Migration from Methyl Substituents (2021) (0)
- Vibrational Frequencies for the Classical und Nonclassical Forms of Protonated Acetylene-C2H3+ (1985) (0)
- The UV Spectrum of Dimethylsilylene. (1987) (0)
- DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. Part 1. Thermodynamics of Elimination Reactions. (2010) (0)
- Structure and Energetics of the Lowest 1A1 and 1B1 States of Dichlorocarbene. (1991) (0)
- Potential energy surfaces for ion-molecule reactions. Intersection of the /sup 3/A/sub 2/ and /sup 2/B/sub 1/ surfaces of NH/sup +//sub 2/ (1976) (0)
- Aluminum-Phosphorus Compounds with Low Coordination Numbers: Structures, Energies, and Vibrational Frequencies of the AlPH2, AlPH3, and AlPH4 Isomers and the H3Al-PH3 Adduct. (1997) (0)
- Model Studies on the Electrophilic Substitution of Methane with Various Electrophiles E (E = NO2 +, F+, Cl+, Cl3 +, HBr2 +, HCO+, OH+, H2O-OH+, AND Li+) (2003) (0)
- Prototype aluminum--carbon single, double, and triple bonds: Al--CH/sub 3/, Al=CH/sub 2/, and AlequivalentCH (1980) (0)
- Materials and Molecular Research Division annual report 1975. [Summaries of research activities at Lawrence Berkeley Laboratory, University of California] (1975) (0)
- Structure of the Boronic Acid Dimer and the Relative Stabilities of Its Conformers (2006) (0)
- Spin-extended and configuration-interaction studies of first-row atoms (2009) (0)
- VIBRATIONAL FREQUENCIES OF THE CYANOCARBENE (HCCN) MOLECULE. A NEAR DEGENERACY BETWEEN BENT CYANOCARBENE AND LINEAR ALLENE-RELATED GEOMETRIES (1983) (0)
- Correction: The methylsulfinyl radical CH3SO examined. (2017) (0)
- Radiative decay lifetimes of CH/sup -//sub 2/ (1987) (0)
- FIRST EXCITED STATES OF THE METHYL RADICAL (1972) (0)
- THE AB INITIO STUDY OF IRON CYANIDE AND IRON ISOCYANIDE, AND ITS SURPRISING RESULTS (2003) (0)
- APPLICATIONS OF MOLECULAR QUANTUM MECHANICS TO PROBLEMS IN CHEMISTRY (1983) (0)
- Unusual Structures of the Parent Molecules Diarsene, Distibene, and Dibismuthene. Toward Their Observation. (2020) (0)
- OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES (1981) (0)
- Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger (1996) (0)
- Applied quantum chemistry : proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry in honor of G. Herzberg, R.S. Mulliken, K. Fukui, W. Lipscomb, and R. Hoffman, Honolulu, HI, 16-21 December 1984 (1986) (0)
- PO‐ 3×(H2O)n Clusters. Molecular Anion Structures, Energetics, and Vibrational Frequencies. (1993) (0)
- Cover Picture: Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals / The Pentamethylcyclopentadienylsilicon(II) Cation: Synthesis, Characterization, and Reactivity / Enantioselective Construction of Quaternary Stereogenic Carbon Atoms b (2014) (0)
- A Reflection on Norman Louis Allinger. (2021) (0)
- Carbene-mediated synthesis of a germanium tris(dithiolene)dianion. (2021) (0)
- Fundamental Studies of Carbon, NH, and Oxygen Rings and Other High Energy Density Molecular Systems (1991) (0)
- Simple Mixed Hydrides of Boron, Aluminum, and Gallium: AlBH6, AlGaH6, and BGaH6. (1991) (0)
- Higher spin states in some low-energy bis(tetramethyl-1,2-diaza-3,5-diborolyl) sandwich compounds of the first row transition metals: boraza analogues of the metallocenes (2019) (0)
- The S2+ 3 Dication: The First 16-Valence-Electron Triatomic with an Equilateral Triangle Triplet Ground State? (2010) (0)
- FOUR NEW BOUND, LOW-LYING STATES OF CN: 1*~, 2."", 4A. (1970) (0)
- SOME FEATURES OF THE CH 3 NC -» CH 3 CN POTENTIAL SURFACE* (2013) (0)
- Violation of the Isolated Square Rule for Group 13—15 Oligomers: Theoretical Prediction of a New Class of Inorganic Polymers. (2005) (0)
- Anharmonic force fields of HOF and F/sub 2/O (1988) (0)
- MOLECULAR ORBITAL STUDY OF THE DISSOCIATIVE RECOMBINATION; $HC_{3}NH^{+} + e^{-}$. IS IT POSSIBLE TO PRODUCE ALL OF ISOMERS OF CYANOACETYLENE? (1998) (0)
- How “Stable” Is Cyclobutyne? The Activation Energy for the Unimolecular Rearrangement to Butatriene. (1992) (0)
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Other Resources About Henry F. Schaefer III
What Schools Are Affiliated With Henry F. Schaefer III?
Henry F. Schaefer III is affiliated with the following schools:
- University of California, Berkeley
- University of Sydney
- ETH Zurich
- University of Georgia
- Syracuse University
- University of Pannonia
- Southwest Jiaotong University
- University of Hyderabad
- Saint Petersburg State University
- Scuola Normale Superiore di Pisa
- University of Erlangen–Nuremberg
- South China Normal University
- Beijing Institute of Technology
- Imperial College London
- Beijing Normal University
- University of Mauritius
- Sichuan University
- Stanford University
- Massachusetts Institute of Technology
- University of Georgia
- Fudan University
