Ernest R. Davidson
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American chemist
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Chemistry
Ernest R. Davidson's Degrees
- PhD Chemistry University of California, Berkeley
Why Is Ernest R. Davidson Influential?
(Suggest an Edit or Addition)According to Wikipedia, Ernest R. Davidson, born October 12, 1936, in Terre Haute, Indiana, is a former professor of chemistry, University of Washington and Indiana University-Bloomington . He graduated from Wiley High School, Terre Haute and Rose Polytechnic Institute , Terre Haute, and Indiana University , Bloomington, Indiana.
Ernest R. Davidson'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
- Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule (1965) (2276)
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices (1975) (2137)
- Configuration interaction calculations on the nitrogen molecule (1974) (2126)
- Ligand spin polarization and antiferromagnetic coupling in transition metal dimers (1986) (717)
- Basis Set Selection for Molecular Calculations (1986) (707)
- One- and two-electron integrals over cartesian gaussian functions (1978) (514)
- Size consistency in the dilute helium gas electronic structure (1977) (497)
- Effects of electron repulsion in conjugated hydrocarbon diradicals (1977) (435)
- Comment on ``Comment on Dunning's correlation-consistent basis sets'' (1996) (306)
- Studies in Configuration Interaction: The First-Row Diatomic Hydrides (1969) (288)
- Electronic Population Analysis of Molecular Wavefunctions (1967) (283)
- A test of the Hirshfeld definition of atomic charges and moments (1992) (248)
- Symmetry breaking in polyatomic molecules: real and artifactual (1983) (228)
- Application of the method of rank annihilation to quantitative analyses of multicomponent fluorescence data from the video fluorometer (1978) (225)
- Asymptotic behavior of atomic and molecular wave functions. (1980) (213)
- One‐electron properties of several small molecules using near Hartree–Fock limit basis sets (1987) (212)
- Modern Electronic Structure Theory (1997) (211)
- Strategies for analyzing data from video fluorometric monitoring of liquid chromatographic effluents (1981) (209)
- Porphyrins XXVIII. Extended Hückel calculations on metal phthalocyanines and tetrazaporphins (1973) (195)
- Analysis of multicomponent fluorescence data (1977) (187)
- The two lowest energy 2A′ states of NO2 (1976) (184)
- An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential (1981) (172)
- Properties and Uses of Natural Orbitals (1972) (168)
- Reduced Density Matrices in Quantum Chemistry (2012) (163)
- Distribution of effectively unpaired electrons (2000) (161)
- Considerations in constructing a multireference second‐order perturbation theory (1994) (159)
- Application of the method of rank annihilation to fluorescent multicomponent mixtures of polynuclear aromatic hydrocarbons (1980) (156)
- Electron momentum spectroscopy of the valence orbitals of H2O and D2O: Quantitative comparisons using Hartree—Fock limit and correlated wavefunctions (1987) (153)
- Is the Hydrogen Bond in Water Dimer and Ice Covalent (2000) (147)
- Ab initio configuration interaction calculations of the hyperfine structure in small radicals (1984) (147)
- Monster Matrices: Their Eigenvalues and Eigenvectors (1993) (147)
- Optimized effective potentials yielding Hartree-Fock energies and densities. (2006) (145)
- An analysis of the hydrogen bond in ice (1990) (143)
- Super-matrix methods (1989) (141)
- Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory (1972) (134)
- An ab initio potential‐energy surface study of several electronic states of NO2 (1976) (130)
- NATURE OF THE CONFIGURATION-INTERACTION METHOD IN AB INITIO CALCULATIONS. I. Ne GROUND STATE. (1970) (125)
- Matrix Eigenvector Methods (1983) (124)
- The Importance of Including Dynamic Electron Correlation in ab initio Calculations (1996) (122)
- Global topology of triatomic potential surfaces (1977) (121)
- Improved Algorithms for the Lowest Few Eigenvalues and Associated Eigenvectors of Large Matrices (1992) (120)
- Perturbation theory for open shell systems (1991) (119)
- Spin-restricted open-shell self-consistent-field theory (1973) (119)
- Nature of ground and electronic excited states of higher acenes (2016) (113)
- Large spin differences in structurally related Fe6 molecular clusters and their magnetostructural explanation. (2004) (109)
- An SCF method for hole states (1976) (109)
- Experimental evidence for a C2v (2B1) ground-state structure of the methane cation radical: ESR and ab initio CI investigations of methane cation radicals (CH4+ and CD2H2+) in neon matrixes at 4 K (1984) (107)
- Configuration interaction calculations on the planar 1(π,π*) state of ethylene (1977) (106)
- Large ground-state entropy changes for hydrogen atom transfer reactions of iron complexes. (2007) (106)
- Electronic structure of the sodium trimer (1978) (105)
- Computational transition metal chemistry. (2000) (105)
- Theoretical Calculation of the Potential Curves of the Be2 Molecule (1967) (103)
- Single-molecule magnets: two-electron reduced version of a Mn12 complex and environmental influences on the magnetization relaxation of (PPh4)(2)[Mn(12)O(12)(O(2)CCHCl2)(16)(H2O)4]. (2003) (101)
- Extended x-ray-absorption fine-structure amplitudes—Wave-function relaxation and chemical effects (1978) (101)
- First Excited 1Sg+ State of the Hydrogen Molecule (1961) (99)
- CONFIGURATION INTERACTION DESCRIPTION OF ELECTRON CORRELATION (1974) (98)
- Natural Expansion of Exact Wavefunctions. II. The Hydrogen‐Molecule Ground State (1962) (95)
- Theoretical studies of diradicals containing four .pi. electrons (1981) (94)
- Single‐Configuration Calculations on Excited States of Helium. II (1964) (94)
- Zero kinetic energy photoelectron spectra of jet‐cooled aniline (1993) (94)
- A theoretical study on the potential surfaces of the lower electronic states of HCO (1979) (93)
- Potential energy surfaces of CH+4 (1988) (92)
- Diradical Character of the Cope Rearrangement Transition State (2000) (92)
- Refinement of the Asymptotic Z Expansion for the Ground-State Correlation Energies of Atomic Ions (1996) (90)
- A possible definition of basis set superposition error (1994) (90)
- Structure of ice Ih. Ab initio two- and three-body water-water potentials and geometry optimization (1985) (85)
- The potential surfaces for the lowest singlet and triplet states of cyclobutadiene (2002) (83)
- Natural Orbitals for Hydrogen‐Molecule Excited States (1966) (83)
- Quantitative analyses of multicomponent fluorescence data by the methods of least squares and non-negative least sum of errors (1977) (83)
- Simultaneous multicomponent rank annihilation and applications to multicomponent fluorescent data acquired by the video fluorometer (1981) (82)
- THE TRANSITION METAL-CARBONYL BOND (1993) (79)
- MCSCF/CI investigation of the low-lying potential energy surfaces of the formyloxyl radical, HCO2.cntdot. (1983) (79)
- A multireference CI determination of the isotropic hyperfine constants for first row atoms B–F (1988) (77)
- A theoretical investigation of some low-lying singlet states of 1,3-butadiene (1987) (76)
- Theoretical Study of the LiH Molecule (1968) (73)
- ESR and ab initio theoretical studies of the cation radicals 14N+4 and 15N+4: The trapping of ion–neutral reaction products in neon matrices at 4 K (1987) (73)
- Abinitio evaluation of the fine structure and radiative lifetime of the 3A2(n→π*) state of formaldehyde (1976) (73)
- A perturbation theory calculation on the 1ππ* state of formamide (1978) (73)
- Correlation Energy and Molecular Properties of Hydrogen Fluoride (1967) (72)
- Difficulties inab initio CI calculations of the hyperfine structure of small radicals (1985) (72)
- Applicability of self‐consistent field techniques based on the complex coordinate method to metastable electronic states (1980) (72)
- Potential surfaces for the planar cyclopentadienyl radical and cation (1979) (71)
- The Cope Rearrangement Revisited with Multireference Perturbation Theory (1995) (71)
- Quasidegenerate Variational Perturbation Theory and the Calculation of First‐Order Properties from Variational Perturbation Theory Wave Functions (1988) (70)
- A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene (1973) (68)
- Effective local potentials for orbital-dependent density functionals. (2006) (67)
- Rotationally resolved laser photoelectron spectra of gas-phase NO: rotational propensity rules in photoionization (1986) (67)
- CALCULATION OF INTEGRALS OVER AB INITIO PSEUDOPOTENTIALS (1981) (66)
- Local spin II (2002) (66)
- Zero point corrections to vertical excitation energies (1998) (63)
- The water dimer: correlation energy calculations (1993) (63)
- Different forms of perturbation theory for the calculation of the correlation energy (1992) (63)
- Fluorescence Analysis: A New Approach (1975) (62)
- Some Triplet States of the Hydrogen Molecule (1965) (62)
- Validity of first-order perturbation theory for relativistic energy corrections (1981) (62)
- Linear Inequalities for Density Matrices (1969) (62)
- Population analyses that utilize projection operators (2003) (61)
- Multicomponent analysis in clinical chemistry by use of rapid scanning fluorescence spectroscopy. (1976) (60)
- Löwdin population analysis with and without rotational invariance (2006) (59)
- Singlet-Triplet Energy Separations in Some Hydrocarbon Diradicals (1979) (59)
- Electronic Structure of the B2 Molecule (1967) (59)
- Ab initio studies of [1.1.1]- and [2.2.2]propellane (1987) (58)
- A third isolated oxidation state for the Mn12 family of single-molecule magnets (2000) (57)
- Theory of the Hyperfine Splittings of Pi‐Electron Free Radicals. II. Nonempirical Calculations of Methyl Radical (Planar) (1970) (57)
- Some aspects of the potential surface for singlet trimethylenemethane (1977) (57)
- Evaluation of a characteristic atomic radius by an ab initio method (1997) (56)
- Energy partitioning of the self‐consistent field interaction energy of ScCO (1989) (56)
- Strategies for attaining superresolution using spectroscopic data as constraints. (1985) (56)
- Molecular properties of water (1984) (55)
- Transition Regions in the Cope Rearrangement of 1,5-Hexadiene and Its Cyano Derivatives (2000) (55)
- Interaction Energy of Two Ground‐State Helium Atoms at Small Internuclear Distances (1967) (55)
- The cope rearrangement revisited (1991) (55)
- Ab initio study of m-benzoquinodimethane (1983) (54)
- Crystal and molecular structure of hexakis(tert-butoxo)dialuminum. Comments on the extent of M-O .pi. bonding in Group 6 and Group 13 alkoxides (1991) (54)
- Structure of the exact wave function. II. Iterative configuration interaction method (2001) (54)
- How robust is present‐day DFT? (1998) (54)
- The Rayleigh—Schrödinger BK method applied to the lower electronic states of pyrrole (1983) (53)
- The electron affinity of oxygen: A systematic configuration interaction approach (1989) (52)
- Electron spin resonance investigations of 11B12C, 11B13C, and 10B12C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results (1989) (52)
- Natural Expansions of Exact Wavefunctions. III. The Helium-Atom Ground State (1963) (52)
- N-representability of the electron pair density (1995) (52)
- Singlet Rydberg states of ethylene (1977) (52)
- Test of a new multi-reference Møller-Plesset perturbation theory (1994) (52)
- Correlation energy of the neon atom (1969) (52)
- Laser sputtering generation of B2 for ESR matrix isolation studies: comparison with ab initio CI theoretical calculations (1987) (51)
- Theoretical intensities for the X1Σg+-np1Πu transitions of H2. A study of the Franck-Condon principle (1967) (51)
- A proposed antiferroelectric structure for proton ordered ice Ih (1984) (51)
- The generation and trapping of the high-temperature oxosilyliumyl cation radicals (28SiO+ and 29SiO+) in neon matrixes at 4 K; an ESR and ab initio CI theoretical investigation (1985) (50)
- Zero field splitting of the triplet state of porphyrins. II (1975) (49)
- Theoretical investigation of several low-lying states of trans, trans-1, 3,5-hexatriene (1988) (48)
- Use of double cosets in constructing integrals over symmetry orbitals (1975) (48)
- Electron correlation contribution to the hydrogen bond in hydrogen fluoride dimer (1993) (48)
- Ab initio multireference CI determinations of the electron affinity of carbon and oxygen (1985) (48)
- Calculation of hyperfine coupling constants (1987) (48)
- First Excited 1Σg+ State of H2. A Double‐Minimum Problem (1960) (48)
- The Spatial Extent of the V State of Ethylene and Its Relation to Dynamic Correlation in the Cope Rearrangement (1996) (47)
- A study of the ground state wave function of carbon monoxide (1970) (47)
- Perturbation theory for multiconfiguration reference states (1978) (47)
- Theoretical investigations of the electronic states of porphyrins. II: Normal and hyper phosphorus porphyrins (1984) (46)
- Non-vertical excitation energies for low-lying singlet states of butadiene and hexatriene (1988) (46)
- Analysis of wave functions for open-shell molecules. (2007) (46)
- Coordinated carbenes from electron-rich olefins on RuHCl(PPr3i)2 (2000) (45)
- The potential surface for planar cyclopropenyl radical and anion (1977) (45)
- The valence orbital momentum distributions and binding energy spectra of methane by electron momentum spectroscopy: Quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions (1990) (45)
- Construction of open shell perturbation theory invariant with respect to orbital degeneracy (1994) (45)
- The BK method: Application to methylene (1981) (44)
- Local Spin III: Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne (2002) (44)
- RHF and two-configuration SCF calculations are inappropriate for conjugated diradicals (1982) (44)
- ESR and ab initio theoretical studies of the cation radicals 12C2 16O+2, 12,13C2 16O+2, 13C2 16O+2, 12C2 16,17O+2, 12C2 17O+2, and 12,13C2 16,17O+2 isolated in neon matrices at 4 K. The use of matrix isolation for trapping ion–neutral reaction products (1984) (44)
- Stereomutation of cyclopropane revisited. An ab initio investigation of the potential surface and calculation of secondary isotope effects (1992) (44)
- Methanolysis and phenolysis routes to Fe6, Fe8, and Fe1) complexes and their magnetic properties: a new type of Fe8 ferric wheel. (2003) (44)
- Ab initio theory of the polarizability and polarizability derivatives in H2S (1979) (43)
- IN THE WORLD OF QUANTUM CHEMISTRY (1974) (43)
- A theoretical study of the acetaldehyde-derived radical (1982) (43)
- An electronic structure study of acetone by electron momentum spectroscopy: a comparison with SCF, MRSD-CI and density functional theory (1994) (43)
- Valence electron momentum distributions of ethylene; comparison of EMS measurements with near Hartree-Fock limit, configuration interaction and density functional theory calculations (1995) (42)
- Allylic resonance - when is it unimportant? (1984) (42)
- Potential surface for the methylenecyclopropane rearrangement (1982) (42)
- Relativistic corrections for methylene (1980) (41)
- Thermal rearrangements of norcaradiene (1999) (40)
- Ab initio calculation of the transition state for the Cope rearrangement (1984) (40)
- Polynuclear manganese complexes with the dicarboxylate ligand m-phenylenedipropionate: a hexanuclear mixed-valence (3Mn(III), 3Mn(IV)) complex. (2004) (40)
- Molecular electron density distributions in position and momentum space (1985) (40)
- Ab initio studies of the 3nπ* states of glyoxal and methyl glyoxal (1978) (40)
- UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes. (2001) (40)
- Hydrogen‐Molecule Excited States: 1Πu (1966) (40)
- Hylleraas variational perturbation theory: Application to correlation problems in molecular systems (1988) (40)
- The non-crossing rule: triply degenerate ground-state geometries of CH4+ (1980) (39)
- Effect of carbon atom pyramidalization on the bonding in ethylene (1979) (39)
- An Ab Initio calculation of the spin dipole‐dipole parameters for methylene (1973) (39)
- Spin polarization and annihilation for radicals and diradicals (2005) (39)
- Theoretical Study of Several Electronic States of the Hydrogen Fluoride Molecule (1968) (39)
- The valence orbitals of NH3 by electron momentum spectroscopy: Quantitative comparisons using Hartree-Fock limit and correlated wavefunctions (1988) (39)
- High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals (2006) (38)
- Theory of the Hyperfine Splittings of Pi‐Electron Free Radicals. III. Methyl Radical in a Pyramidal Configuration: Temperature Dependence of the Hyperfine Splittings (1970) (38)
- Dependence of the singlet-triplet splitting in heterosubstituted carbenes on the heteroatom electronegativity and conformation (1980) (38)
- Koopmans' theorem in the restricted open-shell Hartree-Fock method. 1. A variational approach. (2009) (38)
- The singlet and triplet state rotational potential surfaces for dihydroxycarbene (1979) (38)
- Halogen atomic and diatomic1shole states (1977) (38)
- Neon matrix ESR and CI theoretical investigation of AlF+; photoionization of AlF from thermal and laser sputtering generation methods (1986) (38)
- Necessary conditions for the N-representability of pair distribution functions (2006) (37)
- Correlation states of ethylene (1995) (37)
- Modern Electronic Structure Theory And Applications In Organic Chemistry (1997) (37)
- ESR investigation of matrix isolated B 16O and B 17O radicals: Comparison of nuclear hyperfine struc (1982) (37)
- Theoretical Study of the BeH Molecule (1968) (37)
- Selection of Proper Canonical Orbitals. II. Water (1972) (37)
- Correlation states in the valence XPS spectrum of ethylene (1977) (36)
- Orbital imaging and assessment of different orbital models for the valence shell of methanol: Comparison of electron momentum spectroscopy measurements with near-Hartree–Fock limit, MRSD-CI, localized valence bond and density functional theory (1999) (36)
- A theoretical determination of the electron affinity of methylene (1982) (36)
- The Cope rearrangement in theoretical retrospect (2001) (35)
- Ab initio calculations on urea (1974) (35)
- Calculational Evidence for Lack of Intermediates in the Thermal Unimolecular Vinylcyclopropane to Cyclopentene 1,3-Sigmatropic Shift (1997) (35)
- The potential surface for the cyclobutadiene radical cation (1981) (35)
- An ab initio study of formamide (1977) (34)
- The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques. (2007) (34)
- A theoretical investigation of some low‐lying electronic states of imidazole (1992) (34)
- A configuration interaction study of the ground state molecular properties of NO2 (1975) (33)
- AB INITIO CALCULATION OF SOME VERTICAL EXCITATION ENERGIES OF N-METHYLACETAMIDE (1978) (33)
- Dimerization paths of CH2 and SiH2 fragments to ethylene, disilene, and silaethylene: MCSCF and MRCI study of least- and non-least-motion paths (1985) (33)
- The x‐ray photoelectron spectrum of atomic sodium (1978) (33)
- Ab initio study of the zero‐field splitting parameters of 3B1u benzene (1975) (33)
- Molecular Mechanics and Modeling: Overview (1993) (32)
- Correlation Energy Calculations and Unitary Transformations for LiH (1968) (32)
- Imaging of the HOMO electron density in Cr(CO)6, Mo(CO)6 and W(CO)6 by electron momentum spectroscopy: a comparison with Hartree-Fock and DFT calculations (1997) (32)
- Electron spin resonance matrix isolation studies of 27Al16,17O, 69,71Ga16,17O and 115In16,17O: Observed hyperfine interactions compared with ab initio theoretical results (1997) (32)
- An ICSCF investigation of Walsh's rules (1973) (32)
- Density functional theory calculations for F (1999) (32)
- Hyperpolarizability: Calibration of theoretical methods for chloroform, water, acetonitrile, and p-nitroaniline (2006) (32)
- Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation. (2015) (31)
- Vibrational spectroscopy of hydrogen cyanide clusters (1988) (31)
- CARBENE COMPLEXES FROM OLEFINS, USING RUHCL(PIPR3)2. INFLUENCE OF THE OLEFIN SUBSTITUENT (1998) (31)
- Semiempirical local spin: Theory and implementation of the ZILSH method for predicting Heisenberg exchange constants of polynuclear transition metal complexes (2003) (31)
- Electron momentum spectroscopy of the valence orbitals of acetylene: Quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions (1992) (30)
- Vertical excitation energy to the lowest 1.pi..pi.* state of acrolein (1979) (30)
- Electron spin resonance studies of 45Sc17O, 89Y17O, and 139La17O in rare gas matrices: Comparison with ab initio electronic structure and nuclear hyperfine calculations (1999) (30)
- Error estimates for complex eigenvalues of dilated Schroedinger operators (1983) (30)
- A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques. (2014) (30)
- IN METHODS IN COMPUTATIONAL MOLECULAR PHYSICS (1983) (30)
- Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II) (1985) (30)
- Three-dimensional rank annihilation for multi-component determinations (1983) (30)
- The reduced model space method in multireference second-order perturbation theory (1998) (30)
- ELECTRON SPIN RESONANCE MATRIX ISOLATION AND AB INITIO THEORETICAL INVESTIGATIONS OF 69,71GAH2, 69,71GAD2, H69,71GACH3, AND D69,71GACD3 (1996) (29)
- Two new hexanuclear iron(III) complexes with S = 5 ground states (2002) (29)
- Calculation of zero field splitting parameters for trimethylenemethane (1981) (29)
- Neon matrix ESR and CI theoretical investigation of 10BF+ and 11BF+: Photoionization of BF from reactive laser sputtering and high temperature sources (1986) (29)
- Charge densities for singlet and triplet electron pairs (2000) (28)
- Model Molecular Magnets (2002) (28)
- Energetics and Electronic Structure of Chromium Hexacarbonyl (1992) (28)
- Theoretical Interpretation of the Photoelectron Spectra of Al3O2- and Al3O3- (1999) (28)
- Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals (2004) (28)
- Theoretical and electron spin resonance studies of the H⋯H, H⋯D, and D⋯D spin-pair radicals in rare gas matrices: A case of extreme singlet–triplet mixing (1998) (28)
- Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions (2007) (27)
- Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine (1996) (27)
- Theoretical Study of the MgH Molecule (1970) (27)
- Calculation of Natural Orbitals and Wavefunctions by Perturbation Theory (1968) (27)
- Theoretical study of .alpha.-lactone, acetoxyl diradical, and the gas-phase dissociation of the chloracetate anion (1988) (27)
- CORRELATION SPLITTING IN THE HYDROGEN MOLECULE (1962) (27)
- Natural Expansions of Exact Wave Functions. I. Method (1962) (26)
- Matrix elements for spin‐adapted configurations (1974) (26)
- Linear inequalities for density matrices: III (2003) (26)
- Ligand-assisted reduction of osmium tetroxide with molecular hydrogen via a [3+2] mechanism. (2005) (26)
- Core expansion and electronic structure of the porphyrin in the neutral pH form of copper cytochrome c (1984) (26)
- Uncertainty Principle for Ensembles (1970) (26)
- Unitary Transformations and Pair Energies. III. Relation to Perturbation Theory (1972) (25)
- Momentum profiles for open shell molecules: studies of the HOMOs of NO, O2 and NO2 by electron momentum spectroscopy and SCF, post-Hartree-Fock and DFT calculations (1995) (25)
- GROUND-STATE ENERGIES OF ISOELECTRONIC ATOMIC SERIES FROM DENSITY-FUNCTIONAL THEORY : EXPLORING THE ACCURACY OF DENSITY FUNCTIONALS (1998) (25)
- Ab initio diradical/zwitterionic polarizabilities and hyperpolarizabilities in twisted double bonds. (2006) (25)
- Ab Initio Investigation of Several Low-lying States of All-trans Octatetraene (1988) (25)
- Comments on the Kalamboukis tests of the Davidson algorithm (1980) (24)
- A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene (1980) (24)
- The 1A1 -->* state of formaldehyde (1974) (24)
- Ab Initio Calculations of Excited-State Potential Surfaces of Polyatomic Molecules (1982) (24)
- The potential surface for 1,3-dimethylenecyclobutadiene (1978) (24)
- Valence orbital electron momentum distributions for oxygen: comparison of EMS measurements with theory (1998) (24)
- Theoretical calculation of the photoelectron spectrum of ethylene (1992) (24)
- ORBITAL MOMENTUM PROFILES AND BINDING ENERGY SPECTRA FOR THE COMPLETE VALENCE SHELL OF PROPANE (1999) (24)
- New time‐independent perturbation theory for the multireference problem (2002) (23)
- Calculation of the Hyperfine Splittings of CH. Cusp Constraint of a Wavefunction (1971) (23)
- THEORY AND MECHANISM OF THE ALLYLIDENECYCLOPROPANE TO METHYLENECYCLOPENTENE THERMAL ISOMERIZATION (1995) (23)
- Electronic, Structural, and Hyperfine Interaction Investigations on Rydberg Molecules: NH4, OH3, and FH2 (2001) (23)
- Mapping between local potentials and ground state densities (1981) (23)
- Linear Inequalities for Diagonal Elements of Density Matrices (2007) (22)
- Theoretical invstigations of the electronic states of porphyrins. I. Basis set development and predicted spectrum of pyrrole (1984) (22)
- The generation of 12C31P and 13C31P by reactive laser vaporization for rare gas matrix electron spin resonance studies: Comparison with abinitio theoretical calculations (1988) (22)
- Configuration interaction calculations for 1E′ trimethylenemethane (1976) (22)
- Ab initio study on the excitation energies of the protonated Schiff base of 11-cis-retinal (1990) (22)
- The momentum distributions and binding energies of the valence orbitals of phosphine by electron momentum spectroscopy: Quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions (1989) (22)
- Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH+ molecule (2000) (22)
- A density functional method for degenerate spin-multiplet components (2001) (22)
- The benzene radical anion: A computationally demanding prototype for aromatic anions. (2015) (22)
- Electron spin resonance investigation of small magnesium cluster cation radicals, Mg + N , in neon and argon matrices at 4 K: Comparison with ab initio calculations (1994) (22)
- Potential surface symmetry and vibronic wave functions for methane cation (1991) (21)
- .gamma.-Silicon stabilization of carbonium ions (1986) (21)
- Density functional calculations for Mgn+ clusters (1997) (21)
- ESR matrix isolation investigation of the aluminum hydride radical cation−AlH+ (1979) (21)
- A modified Ho for Epstein-Nesbet Rayleigh-Schrōdinger pertubation theory (1979) (21)
- Binding energy of chromium hexacarbonyl. 2. Revisited with correlation effects (1993) (21)
- Study of correlation states of acetylene by synchrotron photoelectron spectroscopy (1995) (21)
- The Jahn–Teller distortion in SiH+4 (1988) (21)
- Understanding Electron Correlation: Recent Progress in Molecular Synchrotron Photoelectron Spectroscopy (2000) (21)
- Electron momentum spectroscopy of H 2 and D 2 : Ionization to ground and excited final states (1997) (21)
- The valence orbital momentum distributions and binding energy spectra of H2CO: A comparison of electron momentum spectroscopy and quantum chemical calculations using near-Hartree-Fock quality and correlated wavefunctions (1988) (20)
- Quantum Theory of Matter: Introduction (1991) (20)
- Unitary transformations and pair energies (1969) (20)
- MULTI-REFERENCE PERTURBATION THEORY (1999) (20)
- Porphyrins 42. Ground and excited state calculations on the isomers of free base porphine and sirohydrochlorin (1982) (20)
- Vibrations of S1 (1B2u) p-difluorobenzene-d4 S1-S0 fluorescence spectroscopy and ab initio calculations (1993) (20)
- A theoretical study of some cobalt carbonyl complexes present in the catalytic cycle of hydroformylation (1987) (20)
- On Derivations of the Uncertainty Principle (1965) (20)
- 34S isotope effect on sulfate ester hydrolysis: mechanistic implications. (2003) (20)
- Effect of through-bond interaction on terminal methylene rotation in the tetramethylene diradical (1980) (19)
- Potential surfaces for (NH)32+ [triaziridenyl dication] (1980) (19)
- An abinitio calculation of the zero‐field splitting parameters of the 3A′′ state of formaldehyde (1980) (19)
- Why is tetra-tert-butylcyclobutadiene almost square? (1980) (19)
- Regarding the mechanism of carbon-hydrogen bond acidification by sulfur (1978) (19)
- Theory of the Proton Hyperfine Splittings of Pi‐Electron Free Radicals. I. The CH Fragment (1968) (19)
- Nonrelativistic configuration interaction calculations for the ground state of the vanadium atom (1975) (19)
- Equivalence‐restricted open‐shell SCF theory (1974) (19)
- Theoretical study of the adsorption of carbon monoxide on a NaCl (100) surface (1995) (19)
- A comparison of the influences of alkoxide and thiolate ligands on the electronic structure and reactivity of molybdenum(3+) and tungsten(3+) complexes. preparation and structures of M(2)(O(T)Bu)(2)(S(t)Bu)(4), [Mo(S(t)Bu)(3)(NO)](2), and W(S(t)Bu)(3)(NO)(py). (2001) (19)
- Enhanced second-order treatment of electron pair correlation (2000) (19)
- Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes. (2001) (19)
- Bonding in FHF−, (HF)2, and FHF (2004) (19)
- Stoichiometric oxidations of σ-bonds : Radical and possible non-radical pathways (2006) (19)
- SCF methods for excited states (2009) (19)
- Use of the dicarboxylate ligand m -phenylenedipropionate for the synthesis of new Mn/O clusters. Synthesis, characterization and magnetic properties (2001) (18)
- Exactness of the general two-body cluster expansion in many-body quantum theory. (2003) (18)
- Electron distributions in radicals (2000) (18)
- An ab initio investigation of the stabilization of selected .beta.-substituted ethyl cations and .alpha.-substituted methyl cations (1988) (18)
- Alloy work functions: Extended Hückel calculations for Ag–Au and Cu–Au clusters (1976) (18)
- Does Unrestricted Møller-Plesset Perturbation Theory for Low Spin Converge When the System Has a Triplet Ground State? (1998) (18)
- Valence electron momentum distributions of the hydrogen halides. I. Comparison of EMS measurements and calculations using Hartree—Fock limit and configuration interaction wavefunctions for hydrogen fluoride. (1993) (18)
- The correlation potential for two‐electron atomic ions (1990) (18)
- The generation and ESR investigation of the BeF radical in rare gas matrices (1980) (18)
- Self-consistent effective local potentials. (2007) (17)
- Electrochemical reduction of halogenated pyrimidines at mercury cathodes in acetonitrile (2001) (17)
- High‐resolution zero kinetic energy photoelectron spectra of para‐n‐propylaniline (1994) (17)
- A theoretical study of the x-ray photoelectron ionization energies of related carbonyl compounds: formaldehyde, acetaldehyde, and acetone (1992) (17)
- Chemical potential for harmonically interacting particles in a harmonic potential (1983) (17)
- Koopmans’s theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energies (2010) (17)
- Resolution of severely overlapped spectra from matrix-formatted spectral data using constrained nonlinear optimization (1990) (17)
- Calculations on model systems using quasi-degenerate variational perturbation theory with an average pair correction (1992) (17)
- Theoretical study of hydridocobalt carbonyls (1987) (17)
- Ground‐State Potential Energy of Diatomic Molecules (1962) (17)
- Electron momentum spectroscopy experiments and calculations for the production of excited states of He+ and (1996) (16)
- A theoretical study of hydridocobalt carbonyls. II. Interdependence of geometry and electronic structure (1988) (16)
- Electronic Structure and Low-Lying Electronic States of Al3O and Al3O-: Photoelectron Spectrum of Al3O- (1999) (16)
- Momentum distributions, spin distributions, and bonding in methylamine and its radical cation (1992) (16)
- Canonical form of the Hartree-Fock orbitals in open-shell systems. (2014) (16)
- p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state. (2003) (16)
- Insights into the metathesis reaction involving M-M, C-C, and M-C triple bonds from computations employing density functional theory on model compounds M2(OH)6 and M2(SH)6, where M = Mo and W. (2002) (16)
- Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness. (2010) (15)
- [2.2.2]propellane rearrangements (1998) (15)
- Systematics of the electronic states of the rare-earth trihalides (1980) (15)
- Theoretical study of excitation energies of methaniminium cation, propeniminium cation, and propenimine (1990) (15)
- On electron correlation in NaCl2 (1995) (15)
- An Algorithm for the Extreme Rays of a Pointed Convex Polyhedral Cone (1973) (15)
- When is allylic resonance unimportant (1983) (14)
- Computational studies of the thermal fragmentation of P-arylphosphiranes: have arylphosphinidenes been generated by this method? (2005) (14)
- Kinetic and potential energy of isoelectronic atomic ions from density functional theory compared with exact values (2000) (14)
- On the proton field gradient of ice Ih (1984) (14)
- AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H+(H2O)n (1989) (13)
- Potential-energy surfaces for chemical reactions. Dimerization of CH2 and SiH2, the SN2 reaction in gas-phase clusters and CH activation in transition-metal complexes (1984) (13)
- A Theoretical Study of Models for X2Y2 Zintl Ions (1989) (13)
- Ab Initio CI Calculations of the Energy Difference between Trimethylenemethane and Butadiene (1983) (13)
- A peculiar excited electronic state of allene (1,2-propadiene) (1998) (13)
- CONSTRUCTION OF OPEN SHELL PERTURBATION THEORY (1995) (13)
- Theoretical Study of the Electronic Spectrum and ESR of the CH2OH Radical (2001) (13)
- An investigation of the outermost orbital momentum distributions of formaldehyde, acetaldehyde and acetone, by electron momentum spectroscopy and quantum chemical calculations at the SCF and MRSD-CI levels (1993) (12)
- On the Calculation of Potentials from Densities (1984) (12)
- 1s3d3Pig State of the Hydrogen Molecule (1965) (12)
- The cyclic isomer of CO2 (1980) (12)
- Comparison of α CH and CF activation in alkyl transition metal complexes: a DFT and CASSCF study (2002) (12)
- Imaging of the outer valence orbitals of CO by electron momentum spectroscopy — Comparison with high level MRSD-CI and DFT calculations (1997) (12)
- Configuration interaction calculations on the propane radical cation, C3H8+ (1990) (12)
- Electron momentum spectroscopy of the valence orbitals of CO: Quantitative comparisons using wavefunctions up to the Hartree-Fock limit (1988) (12)
- Electron spin resonance and theoretical studies of the 14N⋅⋅⋅⋅14N and 15N⋅⋅⋅⋅15N spin-pair radicals in neon matrices: The effects of mixing among the 1Σg+, 3Σu+, 5Σg+, and 7Σu+ electronic states (1999) (12)
- The interesting photon energy dependence of a correlation peak of ethylene (1994) (12)
- Assessment of the Bonding in CpRu(PR3)X (X = F, Cl, OSiH3, OCH3) (1994) (12)
- Insights into theoretical quantum chemistry from electron momentum spectroscopy (1996) (11)
- Local Exchange Potentials for Electronic Structure Calculations (2007) (11)
- Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride: Comparison with EMS experiments (1990) (11)
- The effect of the basis set superposition error on the geometry optimization of the p-DFB–N2 complex (2002) (11)
- Ab initio calculation of the properties and the geometry of the lowest triplet state of pyrazine (1982) (11)
- Molecular properties from pseudo-wavefunctions (1981) (11)
- THEORETICAL STUDY OF CONCERTED VS. STEPWISE FRAGMENTATION OF 2-CARBENA-1,3-DIOXOLANE (1981) (11)
- Why is there a molecular relativistic effect (1984) (11)
- Comparison of Theoretical Calculations on Diatomic Molecules with Experiment (1961) (11)
- Analysis of the bond energy of ScCO (1989) (11)
- Mechanisms of spin transmission: Isotropic hyperfine interactions (1975) (11)
- Potential Curves for H2 (1962) (11)
- Frozen orbital effects in the computation of excitation energies of the iron atom (1984) (11)
- Correlation states of propene (1997) (11)
- Reply to comment on “A possible definition of basis set superposition error” (1995) (11)
- Approximate singly excited states from a two-component Hartree-Fock reference. (2015) (11)
- One‐electron properties of molecules calculated using second‐order multireference perturbation theory (1995) (10)
- Tristhiolatomolybdenum Nitrides, (RS)3Mo⋮N Where R = iPr and tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides (2002) (10)
- The Right Answer for the Right Reason: My Personal Goal for Quantum Chemistry. (2019) (10)
- Application of Geminal Methods to Molecular Calculations (1968) (10)
- N2 activation by iron-sulfur complexes (1995) (10)
- An experimental and theoretical study of the deuterium quadrupole coupling constants of glycine (1985) (10)
- A possible relativistic contribution to the singlet-triplet separation in methylene (1980) (10)
- Alkali-metal dihalide molecules (1992) (10)
- Oxygen K hole photoionization cross section of CO2 (1982) (10)
- Integral dependent spin couplings in CI calculations (1982) (10)
- DEPENDENCE OF P-N-PROPYLANILINE IONIZATION POTENTIAL ON MOLECULAR CONFORMATION : COMPARISON OF EXPERIMENT WITH THEORY (1991) (9)
- Comparison of ab initio and multipole determinations of the electrostatic interaction of acetamide dimers (1993) (9)
- Some perspectives on quantum calculations (1993) (9)
- An SCF‐stabilization approach to excited states embedded in the continuum (1977) (9)
- Theory of the Hyperfine Splittings of Pi‐Electron Free Radicals. IV. Dipolar Hyperfine Tensors of Methyl Radical (1971) (9)
- Theoretical study of the photoelectron spectra of gaseous Cu3Cl3 (2001) (9)
- SCALED QUANTUM MECHANICAL STUDY OF VIBRATIONAL FORCE FIELD FOR P-DIFLUOROBENZENE AND P-FLUOROTOLUENE (1999) (9)
- General introduction. Computational quantum chemistry – 1984 (1984) (9)
- ESR observation of the H⋅⋅⋅H, H⋅⋅⋅D, and D⋅⋅⋅D spin-pair radicals in rare gas matrices (1995) (9)
- Dimolybdenum bis((S,S,S)-triisopropanolaminate(3-)): a blue compound with an unusual Mo-Mo triple bond. (2000) (9)
- Many‐body perturbation theory and phosphorescence: Application to CH2 (1982) (9)
- Ab initio calculations on excited molecular ions of ethylene and acetylene (1996) (8)
- Calculations of zero‐field splittings in pyridine derivatives (1981) (8)
- The potential energy surfaces of He2+: implications for femtosecond spectroscopy (1997) (8)
- Evaluation of electron repulsion integrals over gaussian lobe basis functions (1974) (8)
- AB INITIO CALCULATIONS ON THE DIPHOSPHINE RADICAL CATION (P2H4+.CNTDOT.) (1985) (8)
- NONLINEAR SUBSTITUENT EFFECTS ON MULTISUBSTITUTED SATURATED CARBON AND RADICAL CARBON : ANOMERIC, GEMINAL, AND CAPTODATIVE EFFECTS (1997) (8)
- On the electron affinity of glyoxal and methyl glyoxal (1980) (8)
- Ab initio calculations of the relative energies of triplet 2,4-dimethylenecyclobutane-1,3-diyl and singlet 2,4-dimethylenebicyclo[1.1.0]butane (1982) (8)
- Ab initio calculation of the zero-field splitting parameters of vinylmethylene (1983) (7)
- The relativistic correction to the excitation energy of formaldehyde (1981) (7)
- Ab initio Compton maps of small molecules (2001) (7)
- Harmonic mode scrambling in p-difluorobenzene (1992) (7)
- The ground state of ethylene (1997) (7)
- Codeposition generation of BeCl in an argon matrix at 12 K: An ESR investigation (1981) (7)
- Interchange perturbation theory and phosphorescence: Application to CH2O (1982) (7)
- An L2 calculation of the 1s and 2s photoionization cross sections of Ne (1979) (7)
- Alkali-metal dihalide molecules: electronic spectrum (1993) (6)
- Configuration Interaction Wave Functions (1994) (6)
- Theoretical and spectroscopic investigations of the bonding and reactivity of (RO)3M[triple bond]N molecules, where M = Cr, Mo, and W. (2009) (6)
- Transition moment closure tests for ethylene (1978) (5)
- Dicyclopenta[ef,kl]heptalene (azupyrene) chemistry. Electrophilic monosubstitution. Theory and experiment (1985) (5)
- INTERCHANGE PERTURBATION THEORY AND PHOSPHORESCENCE: APPLICATION TO FORMALDEHYDE (1982) (5)
- On the completeness of certain sets of functions in L2(0 (1986) (5)
- Insights into the Schrock 'chop-chop' reaction gained from density functional theory and preparation and structure of W2(mu-PhCCPh)(SC6H4-2-Me)6. (2002) (5)
- Some aspects of the triplet di-.pi.-methane rearrangement: comparison of the ring opening of cyclopropyldicarbinyl and cyclopropylcarbinyl (1985) (5)
- Size extensivity of the direct optimized effective potential method. (2008) (5)
- Algorithm Design in Computational Quantum Chemistry (1977) (5)
- Shellwise virial scaling: Approximation for atomic hole states (1980) (4)
- SOME ASPECTS OF THE TRIPLET DI-Π-METHANE REARRANGEMENT: COMPARISON OF THE RING OPENING OF CYCLOPROPYLDICARBINYL AND CYCLOPROPYLCARBINYL (1985) (4)
- Theoretical investigations of Fe porphyrins. V. Low‐lying electronic states of bisammineporphinatoiron(III) (1985) (4)
- Multiconfigurational self-consistent field study of the D2h dissociation of excited-state ethylene (1983) (4)
- Theoretical Study of α-Lactone, Acetoxyl Diradical, and the Gas-Phase Dissociation of the Chloroacetate Anion. (1988) (4)
- The Transition‐Metal‐Carbonyl Bond (1994) (4)
- The Chemical Potential for Interacting Fermions in a Harmonic Potential (1984) (4)
- Bonding in alkali metal homonuclear diatomics (1984) (4)
- The estimation of electron affinities fromab initio 1s orbital energies (1990) (4)
- A theoretical study of the adiabatic and vertical ionization potentials of water. (2018) (4)
- THEORETICAL STUDIES OF DIRADICALS CONTAINING FOUR Π ELECTRONS (1981) (4)
- Theory of the radiative lifetime of the 3B1 state of SO2 (1983) (4)
- Non-stern-volmer quenching of S1 pDFB fluorescence by O2 and the charge transfer complex (2003) (4)
- p‐Benzyne Derivatives that Have Exceptionally Small Singlet—Triplet Gaps and Even a Triplet Ground State. (2003) (3)
- Zero Kinetic Energy Photoelectron Spectra of Jet‐Cooled Aniline. (1993) (3)
- An investigation into the relative influence of alkoxide and thiolate ligands on the metal–carbon triple bond in X3MCH compounds, where M=Cr, Mo and W and X=OH, SH, OCH3, SCH3, OCF3 and SCF3 from electronic structure calculations (2003) (3)
- Reassignment of the AlSi— photoelectron spectrum by ab initio configuration interaction calculations (1999) (3)
- Direct‐Product Representation of Wavefunctions (1962) (3)
- Complete-active-space extended Koopmans theorem method. (2021) (3)
- A MODIFICATION OF THE LANGHOFF IMAGING TECHNIQUE (1979) (3)
- Could 2.2.2-Propellatriene Exist? (1997) (3)
- A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes. (2003) (3)
- Comment on “Combined open shell Hartree–Fock theory of atomic-molecular and nuclear systems” [J. Math. Chem. 42 (2007) 177] (2009) (3)
- Study on the dynamic resonance of the L-H-L system: H + ClH (1992) (3)
- Corrigendum to “The cope rearrangement in theoretical retrospect” [J. Mol. Struct. (Theochem) 573 (2001) 81–89] (2002) (2)
- Electron spin resonance investigations of /sup 11/B/sup 12/C, /sup 11/B/sup 13/C, and /sup 10/B/sup 12/C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results (1989) (2)
- Theoretical Approaches to ESR Spectroscopy (1991) (2)
- A crystal field model for calculating Moessbauer quadrupole splittings of iron complexes. Application to pseudo-D3 and pseudo-D2h low-spin ferrous complexes (1976) (2)
- VERTICAL EXCITATION ENERGY TO THE LOWEST 1ΠΠ* STATE OF ACROLEIN (1980) (2)
- Linear inequalities for density matrices: IV Factorizations (2013) (2)
- Neon Matrix ESR and CI Theoretical Investigation of AlF+; Photoionization of AlF from Thermal and Laser Sputtering Generation Methods. (1986) (1)
- A Theoretical Study of the X‐Ray Photoelectron Ionization Energies of Related Carbonyl Compounds: Formaldehyde, Acetaldehyde, and Acetone. (1993) (1)
- Variational definitions of orbital energies (2012) (1)
- Topology of the Ground-State Surface of CH4+ (1988) (1)
- Can any information about reaction paths be obtained from the reduced mass (1983) (1)
- Ab initio calculations on XFnq (X = I, Xe, Cs, and Ba; n=1, 2, 4, and 6; q=−1, 0, +1, and +2) molecules (2001) (1)
- Perspectives on Ab Initio Calculations (2007) (1)
- Dicyclopenta[ef,kl]heptalene (azupyrene) chemistry. Electrophilic monosubstitution. Theory and experiment [Erratum to document cited in CA102(17):148372t] (1992) (1)
- PORPHYRINS PART 28, EXTENDED HUECKEL CALCULATIONS ON METAL PHTHALOCYANINES AND TETRAZAPORPHINS (1973) (1)
- Atomic isotropic hyperfine properties for first row elements (B-F) revisited. (2022) (1)
- ESR Matrix Isolation of AlH+ Formed During the High Temperature Vaporization of Al2O3 (1978) (1)
- A Viewpoint on Population Analyses (2021) (1)
- γ-Silicon Stabilization of Carbonium Ions. (1986) (0)
- CALCULATIONS OF ZERO-FIELD SPLITTINGS IN PYRIDINE DERIVATIVES (1981) (0)
- Theoretical Study of Models for X2Y2 Zintl Ions (1990) (0)
- Laser Sputtering Generation of B2 for ESR Matrix Isolation Studies: Comparison with ab initio CI Theoretical Calculations. (1987) (0)
- Ab initio Studies of (1.1.1)- and (2.2.2)Propellane. (1987) (0)
- DICYCLOPENTA(EF,KL)HEPTALENE (AZUPYRENE) CHEMISTRY. ELECTROPHILIC MONOSUBSTITUTION. THEORY AND EXPERIMENT (1985) (0)
- POTENTIAL ENERGY SURFACE STUDIES OF TRIATOMIC MOLECULES (1976) (0)
- Qualitatively significant effects of electron correlation (2009) (0)
- Workshop on L2 — Methods (1979) (0)
- Ab Initio Calculations of the Relative Energies of Triplet (1982) (0)
- The Crystal and Molecular Structure of Chlorobis(N-ethyl- 3-imidazolidine-2-thione )copper(I) (1979) (0)
- ESR observation of the HâââH, HâââD, and DâââD spin-pair radicals in rare gas matrices (1995) (0)
- An ab initio calculation of the zero-field splitting parameters of the 3A-double prime state of formaldehyde (1980) (0)
- LOW LIGHT LEVEL LUMINESCENCE; THE VIDEO FLUOROMETER: A NEW INSTRUMENT FOR MULTICOMPONENT ANALYSIS (1976) (0)
- Publisher's Note: "Complete-active-space extended Koopmans theorem method" [J. Chem. Phys. 155, 051102 (2021)]. (2021) (0)
- Large-scale Matrix Diagonalization Methods in Chemistry Theory Institute (2007) (0)
- Mulliken: Robert S. Mulliken: Life of a Scientist . An Autobiographical Account of the Development of Molecular Orbital Theory. Bernard J. Ransil, Ed. Springer-Verlag, New York, 1989. xviii, 256 pp., illus. $49.50. (1989) (0)
- Stereomutation of Cyclopropane Revisited. An ab initio Investigation of the Potential Surface and Calculation of Secondary Isotope Effects. (1992) (0)
- Asymptotic behavior ofatomic andmolecular wavefunctions (1980) (0)
- A Theoretical Study of Some Cobalt Carbonyl Complexes Present in the Catalytic Cycle of Hydroformylation. (1988) (0)
- Theoretical Investigation of Several Low‐Lying States of trans,trans‐1,3,5‐Hexatriene (1988) (0)
- The B/K/ method - Application to methylene. [molecular structure] (1981) (0)
- THE EXCITED STATES OF THE HYDROGEN MOLECULE (1961) (0)
- THE (ls2s) AND $(2p\Sigma)^{2}\ {^{1}} \Sigma_{g}{^{+}}$ STATES OF THE $H_{2}$ $MOLECULE^{*}$ (1960) (0)
- A SYMPOSIUM ON MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS - METHODS AND APPLICATIONS - GENERAL DISCUSSION (1984) (0)
- Rational approximations to pie: transcendental π and Euler’s Constant e (2023) (0)
- Biography (2002) (0)
- PNAS Plus Significance Statements (2016) (0)
- DIRCT PRODUCT REPRESENTATION OF WAVE FUNCTIONS (1962) (0)
- Atomic isotropic hyperfine properties for second row elements (Al-Cl). (2022) (0)
- Calculations on transition metal complexes (1989) (0)
- ZERO FIELD SPLITTING OF THE TRIPLET STATE OF PORPHYRINS PART 2 (1975) (0)
- Tristhiolatomolybdenum nitrides, (RS)(3)Mo[triple bond]N where R = (i)Pr and (t)Bu, preparation, characterization and comparisons with related trialkoxymolybdenumnitrides. (2002) (0)
- THE GENERATION AND TRAPPING OF HIGH TEMPERATURE CATION RADICALS IN NEON MATRICES AT 4K: ESR AND AB INITIO CI INVESTIGATION OF $^{28}SiO^{+}$ and $^{29}SiO^{+}$. (1984) (0)
- Surface-Enhanced Resonance Raman Scattering from Cytochrome c and Myoglobin Adsorbed on a Silver Electrode (2013) (0)
- Peculiar non-adiabatic effects in the photoelectron spectrum of allene (1,2-propadiene) (1999) (0)
- Perturbation Theory of a Relativistic Particle in Central Fields (1983) (0)
- MANY-BODY PERTURBATION THEORY AND PHOSPHORESCENCE: APPLICATION TO METHYLENE (1982) (0)
- Insights into the Schrock ???chop-chop??? reaction gained from density functional theory and preparation and structure of W2(??-PhCCPh)(SC6H4-2-Me)6Dedicated to Roald Hoffmann on the occasion of his 65th birthday. (2002) (0)
- FLUORESCENCE ANALYSIS WITH A VIDEO FLUOROMETER (1975) (0)
- Theoretical Study of the Excitation Energies of Methaniminium Cation, Propeniminium Cation, and Propenimine (1990) (0)
- Effect of two bridging ligands on the magnetic coupling within two new hexanuclear iron (III) clusters. (2002) (0)
- A Theoretical Investigation of Some Low Lying Electronic States of Imidazole (1992) (0)
- Alkali‐Metal Dihalide Molecules. Electronic Spectrum. (1993) (0)
- Electron spin resonance investigation of small magnesium cluster cation radicals , Mg ; t , in neon and argon matrices at 4 K : Comparison with ab inifio calculations (1999) (0)
- Determination of orbitals for use in configuration interaction calculations (1978) (0)
- EXCITED STATES OF BONDED OXYGEN ATOMS (1975) (0)
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