Mark S. Gordon

Mark S. Gordon's AcademicInfluence.com Rankings

Mark S. Gordon

Chemistry

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#865

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#219

USA Rank

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Chemistry

Why Is Mark S. Gordon Influential?

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According to Wikipedia, Mark S. Gordon is a professor of chemistry at Iowa State University, and Ames Laboratory working in the area of computational quantum chemistry. He is a member of The International Academy of Quantum Molecular Science.

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Mark S. Gordon's Published Works

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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

General atomic and molecular electronic structure system (1993) (16283)
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements (1982) (5850)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements (1980) (1326)
The isomers of silacyclopropane (1980) (1290)
Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments. (1967) (962)
Fragmentation methods: a route to accurate calculations on large systems. (2012) (868)
Chapter 41 – Advances in electronic structure theory: GAMESS a decade later (2005) (775)
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry (2001) (497)
The construction and interpretation of MCSCF wavefunctions. (1998) (495)
An effective fragment method for modeling solvent effects in quantum mechanical calculations (1996) (484)
Recent developments in the general atomic and molecular electronic structure system. (2020) (423)
On the Number of Water Molecules Necessary To Stabilize the Glycine Zwitterion (1995) (330)
Benchmarking the performance of time-dependent density functional methods. (2012) (275)
Ab initio reaction paths and direct dynamics calculations (1989) (250)
Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation (2003) (247)
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO) (2004) (231)
π Bond Strengths in the Second and Third Periods (1987) (221)
Advances in electronic structure theory (2005) (218)
Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of surface flatness, electron confinement, excess electrons, and band gap (2003) (213)
Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes (1996) (205)
From Force Fields to Dynamics: Classical and Quantal Paths (1990) (187)
MCSCF/6-31 G(d,p) Calculations of One-Electron Spin-Orbit Coupling Constants In Diatomic Molecules (1992) (176)
Main Group Effective Nuclear Charges for Spin-Orbit Calculations (1995) (171)
The conformational potential energy surface of glycine : a theoretical study (1991) (171)
Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions (2007) (169)
Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion (1999) (166)
Accurate methods for large molecular systems. (2009) (165)
The adsorption of molecular oxygen on neutral and negative Aun clusters (n=2–5) (2002) (164)
Where does the planar-to-nonplanar turnover occur in small gold clusters? (2005) (163)
Potential energy surfaces for polyatomic reaction dynamics (1987) (161)
A study of the relative importance of one and two-electron contributions to spin–orbit coupling (2000) (157)
Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6. (2004) (154)
Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent (1988) (153)
Incremental solvation of nonionized and zwitterionic glycine. (2006) (151)
Understanding the Hydrogen Bond Using Quantum Chemistry (1996) (148)
Triazolium-based energetic ionic liquids. (2005) (144)
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO) (2006) (143)
Accurate first principles model potentials for intermolecular interactions. (2013) (143)
Direct Vibrational Self-Consistent Field Method: Applications to H2O and H2CO (2000) (139)
Optimizing conical intersections by spin-flip density functional theory: application to ethylene. (2009) (136)
Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-). (2004) (136)
The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene (1985) (136)
An Ab Initio Study of Potential Energy Surfaces for N8 Isomers (2000) (136)
Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations (1998) (134)
A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions (2003) (133)
The Distributed Data Interface in GAMESS (2000) (128)
Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights (1986) (128)
Decomposition of Normal-Coordinate Vibrational Frequencies (1989) (127)
A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing (2000) (126)
Evaluation of Charge Penetration Between Distributed Multipolar Expansions (2000) (124)
Photoisomerization of stilbene: a spin-flip density functional theory approach. (2011) (114)
Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries (1968) (112)
An Integrated Effective Fragment—Polarizable Continuum Approach to Solvation: Theory and Application to Glycine (2002) (109)
Potentially aromatic metallocycles (1988) (109)
Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties. (2006) (103)
Molecular orbital study of internal rotation (1969) (102)
A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems (2007) (101)
Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride (2009) (100)
Modeling Solvent Effects on Electronic Excited States (2011) (99)
Fully analytic energy gradient in the fragment molecular orbital method. (2011) (99)
Nanojets, electrospray, and ion field evaporation: molecular dynamics simulations and laboratory experiments. (2008) (97)
Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. (2010) (97)
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer (2007) (96)
The interaction of oxygen with small gold clusters (2003) (95)
Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method. (2003) (93)
A combined discrete/continuum solvation model: Application to glycine (2000) (93)
Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions (1997) (93)
Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. (2008) (91)
Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. (2010) (91)
SIMOMM: An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces (1999) (90)
An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. (2008) (86)
Damping functions in the effective fragment potential method (2009) (85)
AN IMPROVED POTENTIAL ENERGY SURFACE FOR THE H2CL SYSTEM AND ITS USE FOR CALCULATIONS OF RATE COEFFICIENTS AND KINETIC ISOTOPE EFFECTS (1996) (85)
Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study. (2009) (85)
The Effective Fragment Model for Solvation: Internal Rotation in Formamide (1996) (84)
A study of the reactions of molecular hydrogen with small gold clusters. (2004) (83)
Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes (1991) (83)
An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method (1998) (82)
Binding of propene on small gold clusters and on Au(111): simple rules for binding sites and relative binding energies. (2004) (81)
Nonlinear response time-dependent density functional theory combined with the effective fragment potential method. (2014) (80)
Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane (1971) (79)
Thermal decomposition of silane. (1986) (78)
A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension. (2010) (78)
DEVELOPMENTS IN PARALLEL ELECTRONIC STRUCTURE THEORY (2007) (76)
A natural orbital diagnostic for multiconfigurational character in correlated wave functions (1999) (76)
Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl (1989) (76)
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules (1996) (75)
Theoretical study of the solvation of fluorine and chlorine anions by water. (2005) (74)
.pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn (1992) (74)
Ring Strain in Cyclopropane, Cyclopropene, Silacyclopropane, and Silacyclopropene (1980) (73)
New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock. (2012) (73)
Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations (2003) (70)
Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n (1999) (69)
An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P) (1991) (69)
Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. (2010) (68)
Efficient and accurate fragmentation methods. (2014) (68)
Theoretical studies of three-membered ring compounds Y2H4X (Y=C, Si; X=CH2, NH, O, SiH2, PH, S) (1989) (68)
Potential primary pyrolysis processes for disilane (1986) (68)
Cycloaddition Reactions of 1,3-Cyclohexadiene on the Silicon(001) Surface (1999) (67)
Structure and stability of SiH+4☆ (1978) (66)
An ab initio cluster study of the structure of the Si(001) surface (2000) (66)
Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents. (2008) (64)
Charge transfer interaction in the effective fragment potential method. (2006) (64)
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states. (2014) (64)
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. (2013) (64)
Multireference second-order perturbation theory: how size consistent is "almost size consistent". (2005) (62)
Direct dynamics simulations (2003) (62)
Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies. (2009) (61)
Theoretical Study of Silylene Insertion into N-H, O-H, F-H, P-H, S-H, and Cl-H Bonds (1984) (61)
The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole (1999) (61)
Structural Trends in Silicon Atranes (1995) (61)
Gas-phase and computational studies of pentacoordinate silicon (1988) (61)
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters. (2012) (60)
Effective core potential studies of transition metal bonding, structure and reactivity (1996) (60)
Isomers of Au8. (2007) (59)
Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. (2007) (59)
Intrinsic reaction coordinate calculations for very flat potential energy surfaces: application to singlet disilenylidene isomerization (1989) (59)
A molecular orbital study of the isomerization mechanism of diazacumulenes (1968) (58)
Monotonically decreasing size distributions for one-dimensional Ga rows on Si(100) (2005) (58)
IR photodissociation spectroscopy and theory of Au+(CO)n complexes: nonclassical carbonyls in the gas phase. (2008) (57)
THEORETICAL STUDIES OF THE MECHANISM FOR THE SYNTHESIS OF SILSESQUIOXANES.1. HYDROLYSIS AND INITIAL CONDENSATION (1998) (57)
Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Method (1999) (57)
Relativistic potential energy surfaces of XH2 (X=C, Si, Ge, Sn, and Pb) molecules: Coupling of 1A1 and 3B1 states (1996) (57)
Are the Silacyclopentadienyl Anion and the Silacyclopropenyl Cation Aromatic (1983) (57)
Interfacing Electronic Structure Theory with Dynamics (1996) (57)
DYNAMIC REACTION PATH ANALYSIS BASED ON AN INTRINSIC REACTION COORDINATE (1995) (57)
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation (2009) (57)
Electronic structure of the phosphoryl and thiophosphoryl bonds (1985) (56)
Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. (2010) (56)
Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer. (2009) (56)
Electronic structure studies of tetrazolium-based ionic liquids. (2006) (55)
Breaking bonds with the left eigenstate completely renormalized coupled-cluster method. (2007) (55)
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculations. (2010) (55)
Uncatalyzed Peptide Bond Formation In the Gas Phase (1992) (55)
Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method (2005) (55)
Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution. (2008) (54)
Coupled cluster algorithms for networks of shared memory parallel processors (2007) (54)
Alanine: then there was water. (2009) (54)
Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin B via a Highly Regioselective Diels-Alder Reaction (1993) (53)
Nature of the silicon-nitrogen bond in silatranes (1991) (53)
Solvent-induced shifts in electronic spectra of uracil. (2011) (53)
Spin-Orbit Splittings in the Third-Row Transition Elements: Comparison of Effective Nuclear Charge and Full Breit-Pauli Calculations (2001) (52)
Hydrogen Transfer in 7-Azaindole (1996) (52)
Density functional study of the adsorption of propene on mixed gold-silver clusters, AunAgm: Propensity rules for binding (2004) (51)
Structure, bonding, and internal rotation in phosphine oxide (H3PO), hydroxyphosphine (H2POH), and hydroxyfluorophosphine (HFPOH) (1984) (51)
Fully Integrated Effective Fragment Molecular Orbital Method. (2013) (51)
A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. (2009) (50)
Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 method. (2011) (50)
Coupled potential-energy surfaces and quantum reactive scattering for the Cl(2P) + HCl → ClH + Cl(2P) reaction (1997) (50)
High-valent transition-metal alkylidene complexes : effect of ligand and substituent modification (1992) (49)
Open-Shell Formulation of the Fragment Molecular Orbital Method. (2010) (49)
1,3-Transposition of Allylic Alcohols Catalyzed by Methyltrioxorhenium (1998) (48)
New parallel optimal‐parameter fast multipole method (OPFMM) (2001) (48)
Second-Row Molecular Orbital Calculations. 5. A Minimal Basis INDO for Sodium-Chlorine (1978) (48)
Benzene-pyridine interactions predicted by the effective fragment potential method. (2011) (47)
Prototype Si—H insertion reaction of silylene with silane. Absolute rate constants, temperature dependence, RRKM modelling and the potential-energy surface (1995) (47)
Theoretical investigations of olefin metathesis catalysts (1992) (47)
Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. (2012) (46)
Simultaneous Etching and Oxidation of Vicinal Si(100) Surfaces: Atomistic Lattice-Gas Modeling of Morphological Evolution (2005) (46)
Study of Small Water Clusters Using the Effective Fragment Potential Model (1998) (46)
Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. (2009) (46)
Perspective: Ab initio force field methods derived from quantum mechanics (2018) (46)
An ab initio study of TiC: A comparison of different levels of theory including density functional methods (1996) (45)
Ab Initio Study of the Insertions of Methylene and Silylene into Methane, Silane, and Hydrogen (1984) (45)
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. (2011) (45)
Theoretical studies of reactions of silanimine (H2SiNH) and its isomer aminosilylene (HSiNH2) (1986) (44)
Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations (1994) (44)
Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. (2012) (44)
Gradients of the polarization energy in the effective fragment potential method. (2006) (44)
Fast and Flexible Coupled Cluster Implementation. (2013) (43)
π-Bond Strengths in HP=PH, H2P=P, HP=NH, and HN=NH (1986) (43)
Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) (1998) (43)
Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2. (2016) (43)
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems (2017) (42)
Syntheses and Structure of 8-, 7-, and 6-Membered Silacycloallenes (1993) (42)
Stabilities and Energetics of Inorganic Benzene Isomers: Prismanes (1994) (42)
Structure and Energetics of Ground-State Hypericin: Comparison of Experiment and Theory (1998) (42)
Nature of the Transition Metal-Silicon Double Bond (1992) (42)
Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum. (2007) (42)
Direct Total Syntheses of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions (1995) (41)
Effects of Conjugation and Aromaticity on the Sulfoxide Bond1 (1996) (41)
Methanol-water mixtures: a microsolvation study using the effective fragment potential method. (2006) (41)
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition states. (2007) (41)
Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS. (2010) (40)
Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanisms. (2002) (40)
Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction (1998) (40)
The effective fragment potential: small clusters and radial distribution functions. (2004) (40)
Catalytic role for water in the atmospheric production of ClNO. (2010) (39)
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. Thermodynamics. (2007) (39)
Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H- → SiH5- (1995) (38)
Structure and Energetics of the Silicon Carbide Clusters SiC3 and Si2C2 (2001) (38)
Structure and stability of a silicon-carbon triple bond (1981) (38)
Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants. (2016) (37)
Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid system. (2012) (37)
Theoretical studies of the metallacyclopropenes c-[MX2C2H2] (M = C, Si, Ge, Sn; X = H, F) (1990) (37)
Excited states and photochemistry of saturated molecules. VII. Potential energy surfaces in excited singlet states of methane (1979) (37)
Reply to “Comment on ‘Monotonically decreasing size distributions for one-dimensional Ga rows on Si(100)’ ” (2006) (37)
Pathways for H2 elimination from ethylene: A theoretical study (1994) (37)
Model space diabatization for quantum photochemistry. (2015) (37)
Theoretical Studies of Silicon Chemistry (1987) (36)
Cycloaddition of benzene on Si(100) and its surface conversions. (2005) (36)
The Parallel Implementation of a Full Configuration Interaction Program (2003) (36)
Isomerization Of Bicyclo[1.1.0]butane to Butadiene (1995) (35)
Studies of silicon-phosphorus bonding (1985) (35)
Potential-energy surfaces in singlet and triplet silylene (1985) (35)
Ba[Si(OCH2CH2O)3], a Hexaalkoxysilicate Synthesized from SiO2 (1993) (35)
Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions. (2007) (35)
Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5-nXn- (X = F, Cl) (1994) (35)
Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations. (2011) (34)
Density Functional Study of the Adsorption of Propene on Silver Clusters, Agqm (m=1–5; q=0, +1) (2004) (34)
Localized Charge Distributions. II. An Interpretation of the Barriers to Internal Rotation in H2O2 (1972) (34)
Localized orbital studies of hydrogen bonding. II. Dimers containing water, ammonia, hydrofluoric acid, formaldehyde, and hydrocyanic acid (1975) (34)
The Reactions Al(2P) + H2 → AlH2(12A‘, 22A‘) → AlH2(X2A1) or AlH(X1Σ+) + H: Unusual Conical Intersections and Possible Nonadiabatic Recrossing (1997) (34)
Excited States and Photochemistry of Saturated Molecules. IX. Vertical Excited States of Silane (1978) (34)
The structure and bonding in group IV [1.1.1]Propellanes (1991) (34)
Theoretical Studies of Bond Stretch Isomerism in Silabicyclobutanes (1989) (34)
Localized Charge Distributions. III. Transferability and Trends of Carbon-Hydrogen Moments and Energies in Acyclic Hydrocarbons (1972) (34)
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method. (2016) (34)
Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3 and D4) (2000) (33)
Structure and bonding in cycloalkanes and monosilacycloalkanes (1988) (33)
Effective fragment potential study of the interaction of DNA bases. (2011) (33)
Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions. (2011) (33)
Reaction path Hamiltonian based on a reaction coordinate and a curvature coordinate (1996) (32)
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method. (2014) (32)
Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of CoCH2+ + H2 (1993) (32)
Thermally-induced 1,2-shifts to convert olefins to carbenes: Does silicon do it? If so, why not carbon? (1995) (32)
Parameters for scaling the correlation energy of the bonds Si-H, P-H, S-H, and Cl-H and application to the reaction of silyl radical with silane (1989) (32)
Ab initio studies of abstraction reactions XHn + hydrogen (H2) → XHn+1 + hydrogen (H) (X = carbon, nitrogen, silicon, or phosphorus) (1983) (32)
Cycloaddition reactions of acrylonitrile on the Si(100)-2 x 1 surface. (2002) (32)
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods. (2019) (32)
Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations (2003) (32)
Modeling styrene-styrene interactions. (2006) (32)
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. (2015) (31)
Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5 (2004) (31)
Stabilization of β Positive Charge by Silicon, Germanium, or Tin (1991) (31)
INDO [intermediate neglect of differential overlap] investigation of the structure and bonding of acetylacetone and trifluoroacetylacetone (1973) (31)
A comparative study of the bonding in heteroatom analogues of benzene (1992) (31)
Molecular and electronic structure of Si3H6 (1987) (31)
Structures and Bonding of Group IV Sulfur and Oxygen Propellane Derivatives (1991) (31)
Predicting accurate vibrational frequencies for highly anharmonic systems. (2008) (30)
Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium (2008) (30)
Effect of Hydration and Dimerization of the Formamidine Rearrangement (1991) (30)
Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. (2007) (29)
Water and alanine: from puddles(32) to ponds(49). (2009) (29)
Potential energy surfaces and dynamical properties of three low-lying states of silylene (1987) (29)
The methylsilylene-silaethylene-silylcarbene isomerization (1978) (29)
Structures, Bonding, and Energetics of N2O2 Isomers (1994) (29)
Bond-Stretch Isomerism in Tetrasilabicyclo[1.1.0]butane Derivatives (1996) (29)
The distributed data SCF (2002) (29)
Second Row Molecular Orbital Calculations. Geometries, Internal Rotation Barriers, and Dipole Moments of Methylsilane, Disilane, Methyl Mercaptan, and Methyl phosphine (1974) (28)
Direct Gas-Phase Kinetic Studies of Silylene Addition Reactions: SiH2 + C3H6, SiH2 + i-C4H8, and SiMe2 + C2H4. The Effects of Methyl Substitution on Strain Energies in Siliranes (1998) (28)
Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/MM Cluster Study † (2001) (28)
Theoretical studies of the reactions XHn→XHn−1−+H+ and XHn−1−+SiH4→[SiH4XHn−1]− (1986) (28)
Inversion barriers in NH2X, PH2X, NHXY, and PHXY species (1985) (28)
Pentazole-based energetic ionic liquids: a computational study. (2006) (28)
Dissociation potential curves of low-lying states in transition metal hydrides. 3. Hydrides of groups 6 and 7. (2002) (27)
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals. (2013) (27)
Excited states and photochemistry of saturated molecules. extended basics calculations on the 1B1 (1T2) state of methane (1977) (27)
Heats of Formation of Alkylsilanes (1989) (27)
On Energy Localization of Approximate Molecular Orbitals (1969) (27)
The dispersion interaction between quantum mechanics and effective fragment potential molecules. (2012) (27)
Relative Stability of Multiple Bonds to Silicon: An ab Initio Study of C2SiH4 Isomers (1981) (27)
Effects of Polar Substituents on Carbon-Silicon Multiple Bonds (1982) (27)
The structure and stability of neutral pentacoordinated silicon compounds (1989) (26)
Ab initio calculations on some C3SiH4 isomers (1987) (26)
Regiocontrol by remote substituents. A direct total synthesis of racemic hongconin (1994) (26)
Theoretical Studies of Silabicyclobutanes and Silacyclobutenes, CnSi4-nH6 (n = 0-4) (1988) (26)
Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane. (2014) (26)
The Inversion of Bicyclobutane and Bicyclodiazoxane (1994) (26)
Potential energy surfaces of SimOn cluster formation and isomerization. (2005) (26)
Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. (2017) (26)
Insertion Mechanism of N2 and O2 into Tn(n = 8, 10, 12)-Silsesquioxane Framework (2002) (26)
The binding of Ag+ and Au+ to ethene. (2009) (26)
Theoretical study of methylsilanone and five of its isomers (1984) (26)
AB INITIO LOCALIZED CHARGE DISTRIBUTIONS : THEORY AND A DETAILED ANALYSIS OF THE WATER DIMER-HYDROGEN BOND (1995) (26)
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea. (2015) (26)
Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths. (2012) (25)
Theoretical Study of the Lowest Triplet Potential Energy Surface of Silasilene (1988) (25)
Thermal decomposition pathways of ethane (1986) (25)
A Theoretical Study of Fluorine Atom and Fluoride Ion Attack on Methane and Silane (1985) (25)
Correlation balance in basis sets for electronic structure calculations (1987) (25)
Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose. (2013) (25)
Localized orbital studies of hydrogen bonding. General approach and applications to water, formic acid, and pyruvic acid (1972) (25)
Thermal decomposition processes for silanol (1990) (24)
Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method. (2008) (24)
Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems. (2015) (24)
Exploring the Mechanism for the Synthesis of Silsesquioxanes. 3. The Effect of Substituents and Water (2002) (24)
Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method (2013) (24)
Exchange repulsion between effective fragment potentials and ab initio molecules (2010) (24)
Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi. (2014) (24)
Observability of cubic octaphosphorus (1985) (24)
Lewis base mediated β-elimination and Lewis acid mediated insertion reactions of disilazido zirconium compounds. (2013) (24)
Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method. (2012) (24)
Ring Opening of Silacyclobutane (1997) (23)
Exploring the mechanism for the synthesis of silsesquioxanes. 4. The synthesis of T8. (2005) (23)
Theoretical studies of disilabenzenes (1984) (23)
Experimental and theoretical evidence in support of an intermediate complex in the insertion reaction of silylene into silane (1992) (23)
Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface. (2006) (23)
The Insertion of Singlet Silylene into Ethylene (1983) (23)
Structure and Stability of Hexacoordinated Sila Dianions (1990) (23)
Infrared spectra and ab initio calculations for the F- -(CH4)n (n = 1-8) anion clusters. (2006) (23)
Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygen. (2005) (23)
Potential primary pyrolysis processes of methylsilane (1987) (23)
Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface (2004) (23)
A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. (2015) (23)
Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation. (2008) (22)
Predicted Enthalpies of Formation for Silaethylene, Disilene, and Their Silylene Isomers (1990) (22)
Mixed-precision evaluation of two-electron integrals by Rys quadrature (2012) (22)
Ab initio study of molecular interactions in cellulose Iα. (2013) (22)
Theoretical Study of the Decomposition of Five-Coordinate Silicon Anions (1988) (22)
A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs (2012) (22)
Bonding in H3AB compounds (1985) (22)
Mechanistic Studies of the Far-UV Photochemical Ring-Opening and Cleavage Reactions of 1, 1-Dimethyl-1-silacyclobut-2-ene (1989) (22)
Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems. (2015) (22)
A New Twist on Pseudorotation (1991) (22)
Does methane invert through square planar (1993) (22)
A parallel distributed data CPHF algorithm for analytic Hessians (2007) (22)
Ab initio study of some methylene and silylene insertion reactions (1991) (21)
α,2-, α,3-, and α,4-Dehydrophenol Radical Anions: Formation, Reactivity, and Energetics Leading to the Heats of Formation of α,2-, α,3-, and α,4-Oxocyclohexadienylidene (2003) (21)
Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions. (2006) (21)
A theoretical study of the reaction of Ti + with ethane (2000) (21)
Anharmonicity of weakly bound M(+)-H2 complexes. (2011) (21)
Dynamic Reaction Path Study of SiH4 + H- → SiH5- and the Berry Pseudorotation Mechanism (1995) (21)
Ab initio studies of HXYPO and XYPOH molecules (1984) (21)
Dispersion Interactions in QM/EFP. (2017) (21)
An experimental and theoretical study of the spin–orbit interaction for CO+(A 2Π3/2,1/2, v+=0–41) and O2+(X 2Π3/2,1/2g, v+=0–38) (1999) (20)
Structures of two organosilyl azides (1989) (20)
Vibrational spectroscopy for glycine adsorbed on silicon clusters : Harmonic and anharmonic calculations for models of the Si(100)-2 × 1 surface (2008) (20)
Comparative Study of Surface Cycloadditions of Ethylene and 2-Butene on the Si(100)-2 × 1 Surface (2005) (20)
Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives (2006) (20)
Geometry optimizations of open-shell systems with the fragment molecular orbital method. (2012) (20)
Analytic Gradients for the Effective Fragment Molecular Orbital Method. (2016) (20)
The R(-7) Dispersion Interaction in the General Effective Fragment Potential Method. (2014) (20)
Proton Affinities of the Silatranes and Their Analogues (2001) (20)
Localized Charge Distributions. V. Internal Rotation Barriers in Methylamine, Methyl Alcohol, Propene, and Acetaldehyde (1973) (20)
Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X ) F, Cl, Br) (1999) (20)
Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution† (2009) (20)
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data (2017) (20)
Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 1 2A′–2 2A′ Conical Intersections in BH2 (1998) (20)
Investigation of a grid-free density functional theory (DFT) approach (1998) (19)
Electron affinity of Al13: a correlated electronic structure study. (2011) (19)
Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes (1993) (19)
Second row molecular orbital calculations. III. Semi-empirical calculations of geometries (1976) (19)
Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: The Prototypical SiH5- (1990) (19)
Localized charge distributions. The internal rotation barrier in borazane (1972) (19)
A study of the isomers of C36 fullerene using single and multireference MP2 perturbation theory (2002) (19)
Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes. (2012) (19)
Excited-state hydrogen atom transfer reaction in solvated 7-hydroxy-4-methylcoumarin. (2013) (19)
Theoretical Investigations of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab Initio and Effective Fragment Potential Methods (2004) (19)
Dynamic reaction path study of SiH4+F−→SiH4F− and the Berry pseudorotation with valley–ridge inflection (1998) (19)
Diffusion of Atomic Oxygen on the Si(100) Surface (2010) (18)
A vibrational analysis of the 7-azaindole-water complex: Anharmonicities using the quartic force field (2005) (18)
The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst (2013) (18)
Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory. (2015) (18)
The transition state and barrier heights for the reaction O(3P) +HCl→OH+Cl (1989) (18)
Ab initio vibrational state calculations with a quartic force field: Applications to H 2 CO, C 2 H 4 ,C H 3 OH, CH 3 CCH, and C 6 H 6 (2004) (18)
Potential Energy Surfaces for the Al+O2 Reaction (2003) (18)
Relative Energies of Silaethylene and Methylsilylene (1988) (18)
Synthesis and Structure of a Tetrasilacyclohexyne (1992) (18)
Adsorption of Acetylene on Si(100)-(2 × 1) (2004) (17)
Theoretical studies of spin‐forbidden radiationless decay in polyatomic systems. II. Radiationless decay of a‐N2O2 (1993) (17)
Excited states and photochemistry of saturated molecules. Minimal plus Rydberg basis set calculations on the vertical spectra of CH4, C2H6, C3H8, and n-C4H10 (1978) (17)
Theoretical studies of the insertion reactions of atomic carbon and silicon into methane and silane (1989) (17)
The molecular structure of silylamine (1986) (17)
Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments? (2017) (17)
SPIN ORBIT COUPLING METHODS AND APPLICATIONS TO CHEMISTRY (2004) (17)
Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. (2016) (17)
Ground-state potential energy surface of phosphine oxide (1987) (17)
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method. (2014) (17)
Novel Computer Architectures and Quantum Chemistry. (2020) (17)
Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method (2006) (17)
On the Existence of FN5, a Theoretical and Experimental Study (2003) (17)
Localized charge distributions (1974) (17)
Thermal decomposition of methanethiol and ethanethiol (1987) (17)
A study of FeCO + with correlated wavefunctions (1999) (17)
Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State 13C NMR on Mesoporous Silica Nanoparticle Systems (2011) (17)
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm. (2020) (16)
Excited states and photochemistry of saturated molecules. The 1B1(1T2) surface in silane (1980) (16)
Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method. (2004) (16)
A general spin-complete spin-flip configuration interaction method. (2018) (16)
Ab initio molecular orbital study of the insertion of H2 into POSS compounds (2008) (16)
Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles. (2015) (16)
Binding and Diffusion of Al Adatoms and Dimers on the Si(100)-2 × 1 Reconstructed Surface: A Hybrid QM/MM Embedded Cluster Study (2009) (16)
A systematic multireference perturbation-theory study of the low-lying states of SiC3. (2006) (16)
Theoretical Investigation of Azaphosphatrane Bases (1994) (16)
Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives. (2012) (16)
Potential triplet silylenes (1986) (16)
Strategies for designing a high-valent transition-metal silylidene complex (1992) (16)
Insertion of silylene and dimethylsilylene into water (1993) (16)
Hypercoordination in group IV MH5 and MH5− systems (1992) (16)
Hexamers and witchamers: Which hex do you choose? (2013) (16)
A Hybrid Distributed/Shared Memory Model For the RI-MP2 Method in the Fragment Molecular Orbital Framework. (2019) (16)
Gradient of the ZAPT2 energy (2002) (16)
Response to “Comment on ‘An ab initio cluster study of the structure of the Si(001) surface’ ” [J. Chem. Phys. 113, 9353 (2000)] (2000) (15)
Towards Multireference Equivalents of the G2 and G3 Methods (2001) (15)
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021) (15)
Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments. (2019) (15)
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. (2017) (15)
MCSCF study of multiple bonding between Ti and the main-group elements C, Si, N, and P (2003) (15)
On the question of empirical corrections in ab initio model chemistries (1999) (14)
Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces. (2007) (14)
Derivation and Implementation of the Gradient of the R(-7) Dispersion Interaction in the Effective Fragment Potential Method. (2016) (14)
Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids. (2016) (14)
Second row molecular orbital calculations. Minimal and minimal + 3d basis calculations on second row diatomics (1977) (14)
Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12 (1999) (14)
An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor (2017) (14)
On the Electronic Structure of Bis(? 5 -cyclopentadienyl) Titanium (2002) (14)
An ab initio study of the reaction mechanism of Co++NH3 (1997) (14)
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. (2015) (14)
Solvent induced shifts in the UV spectrum of amides. (2013) (14)
Infrared spectra and ab initio calculations for the Cl--(CH4)n (n = 1-10) anion clusters. (2005) (14)
Excited states and photochemistry of saturated molecules. ab initio calculations on methane (1976) (13)
Fast fragments: The development of a parallel effective fragment potential method (2004) (13)
Polyatomic ions in inductively coupled plasma–mass spectrometry: Part II: Origins of N2H+ and HxCO+ ions using experimental measurements combined with calculated energies and structures (2009) (13)
Synthetic and Computational Studies of Silametacyclophanes: Macrocyclic Cage Compounds (1994) (13)
POTENTIAL ENERGY SURFACES FOR DISSOCIATION REACTIONS OF HIGH-ENERGY ISOMERS OF N2O2 (1997) (13)
Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: H(x)CO+ and H(x)N2(+) (x = 1, 2, 3). (2008) (13)
Performance and energy efficiency analysis of 64-bit ARM using GAMESS (2015) (13)
Multiconfigurational self-consistent field study of the silicon carbide (001) surface (2003) (13)
Comparisons of core and uncore frequency scaling modes in quantum chemistry application GAMESS (2018) (13)
The Hartree-Fock dissociation of F2 (1987) (13)
Molecular and electronic structure of TiH2 (1995) (13)
Synthesis of Hydroxy and Methoxy Perylene Quinones, Their Spectroscopic and Computational Characterization, and Their Antiviral Activity¶ (2005) (13)
An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface (2003) (13)
Molecular and Electronic Structure of Siladiimide and Other Allenic X=Y=X Compounds (1989) (12)
Systematic survey of cyclic silicon-oxygen compounds (1991) (12)
Conformations of Organophosphine Oxides. (2015) (12)
Where Does the Planar‐to‐Nonplanar Turnover Occur in Small Gold Clusters? (2005) (12)
Experimental and Theoretical Study of Oxygen Insertion into Trialkylsilanes by Methyltrioxorhenium Catalyst (1999) (12)
Ab initio study of nucleation on the diamond (1 0 0) surface during chemical vapor deposition with methyl and H radicals (2005) (12)
A localized orbital study of the rearrangements CH3CH → CH2=CH2 and (CH3)2C → CH3CH=CH2 (1976) (12)
The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study. (2006) (12)
Threshold Ionization and Spin-Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation. (2016) (12)
Ab initio molecular orbital study on the Ge-, Sn-, Zr- and Si/Ge-mixed silsesquioxanes. (2008) (12)
Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice–Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100) (2016) (12)
Ab initio molecular dynamics study of H2 formation inside POSS compounds. (2011) (12)
Pyrolytic, Kinetic, and Theoretical Studies on the Isomerization of Me2HSiCH2' to Me3Si' (1986) (12)
Cycloaddition isomerizations of adsorbed 1,3-cyclohexadiene on Si(100)-2x1 surface: first neighbor interactions. (2005) (12)
Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method. (2013) (12)
Many-Body Dispersion in Molecular Clusters. (2019) (11)
Structures of F − -(CH4)n and Cl − -(CH4)n (n = 1,2) Anion Clusters Elucidated through Ab Initio Calculations and Infrared Spectra (2004) (11)
Ab initio investigation of the aqueous solvation of the nitrate ion. (2015) (11)
Second-row molecular orbital calculations: II. Semi-empirical calculations of dipole moments (1975) (11)
A Quasi-Atomic Analysis of Three-Center Two-Electron Zr-H-Si Interactions. (2018) (11)
A theoretical study of the reaction paths for cobalt cation + propane (2000) (11)
A coarse-grained model for β-d-glucose based on force matching (2012) (11)
Core and Uncore Joint Frequency Scaling Strategy (2018) (11)
On the formation of "hypercoordinated" uranyl complexes. (2011) (11)
Intrinsic frequency analysis of the generalized normal-mode vibrations for the reaction H sub 2 + CH sub 3 yields H + CH sub 4 (1989) (11)
A detailed analysis of pseudorotation in PH4F (1992) (11)
Editorial: Modern Architectures and Their Impact on Electronic Structure Theory. (2020) (11)
Modeling systems with π-π interactions using the Hartree-Fock method with an empirical dispersion correction. (2015) (11)
Structures and Stabilities of Titanium Silsesquioxanes (2001) (11)
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters. (2021) (11)
Expansion approach to photodissociation dynamics. I. Theory (1981) (11)
Multiterminal Nanowire Junctions of Silicon: A Theoretical Prediction of Atomic Structure and Electronic Properties (2007) (11)
Theoretical Studies of Cyclic C2SI2H4 Molecules (1984) (11)
The structure and stability of van der Waals complexes of Al with H2 (1997) (11)
An ab initio Study of Potential Energy Surfaces for N8 Isomers. (2000) (11)
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model. (2021) (10)
Structure and Stability of M−H2 Complexes (1996) (10)
Potential energy surfaces for the reaction silicon + water (1988) (10)
Experimental and Computational Studies of Four-Coordinate Aluminum: The Reaction of Aluminates and Acids (1993) (10)
Quasi-Atomic Bonding Analysis of Xe-Containing Compounds. (2018) (10)
A THEORETICAL STUDY OF NH4- AND PH4- (1995) (10)
Parallel algorithm for integral transformations and GUGA MCSCF (1994) (10)
An approach to polyatomic Franck-Condon integrals: Application to the photoelectron spectrum of water (1980) (10)
CHN2-: A Biradical Anion and a Potentially New Type of Reactive Intermediate (1997) (10)
Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems (1993) (10)
The catalyzed hydrosilation reaction (1998) (10)
THEORETICAL STUDY OF VAN DER WAALS COMPLEXES OF AL ATOM WITH N2 (1997) (10)
Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe. (2017) (10)
Design of Energetic Ionic Liquids (2007) (10)
The effect of spin-orbit coupling on the magnetic properties of H2Ti(μ–H)2TiH2 (1998) (10)
Auxiliary basis sets for grid-free density functional theory (2000) (10)
Dynamic algorithm selection in parallel GAMESS calculations (2006) (10)
LOCALIZED CHARGE DISTRIBUTIONS PART 7, TRANSFERABLE LOCALIZED MOLECULAR ORBITALS FOR ACYCLIC HYDROCARBONS (1975) (10)
Ab Initio Study of the Catalytic Reactivity of Titanosilsesquioxanes and Titanosiloxanes (2003) (9)
The Melting Temperature of Liquid Water with the Effective Fragment Potential. (2015) (9)
Coupling of Large-Amplitude Side Chain Motions to the Excited-State H-Atom Transfer of Perylene Quinones: Application of Theory and Experiment to Calphostin C (2001) (9)
An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method With ab initio Electronic Structure Theory. (2019) (9)
Integrating Performance Tools with Large-Scale Scientific Software (2007) (9)
Anharmonicity of weakly bound Li(+)-(H2)n (n = 1-3) complexes. (2012) (9)
Splicing I: Using mixed basis sets in ab initio calculations (1991) (9)
Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids (2015) (9)
Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride (2009) (9)
Symmetry in Spin-Orbit Coupling (2002) (9)
Reply to a comment: oxygen adsorption on Au clusters by W.T. Wallace, A.J. Leavitt, and R.J. Whetten (2003) (9)
Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis. (2020) (9)
Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-). (2014) (9)
The electronic structure of transition metal disilene complexes (1994) (9)
Introduction: Calculations on Large Systems. (2015) (9)
Ab initio studies of H2PXYH molecules (X, Y = O, S) (1986) (9)
Atomistic modeling of morphological evolution during simultaneous etching and oxidation of Si(1 0 0) (2004) (9)
Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3). (2008) (9)
Hypercoordinated Carbon in 2,8,9-Sila- and Thia-Substituted Carbatranes (2007) (9)
Ab initio study of the insertions of CH2 and SiH2 into H2 (1981) (9)
Comparison of nitroaldol reaction mechanisms using accurate ab initio calculations. (2008) (9)
Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylidyne plus Hydrogen Reaction SiH + H2 (1993) (9)
Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections. (2019) (9)
COMPUTATIONAL MATERIALS CHEMISTRY: METHODS AND APPLICATIONS (2011) (9)
Insertion of methylene into ethane and cyclopropane (1987) (9)
Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5 (1996) (9)
Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation. (2019) (8)
Hydrogen abstractions by triplet methylene and silylene (1984) (8)
Theoretical Studies of Growth Reactions on Diamond Surfaces (2004) (8)
Theoretical study of the formation and isomerization of Al2H2 (2006) (8)
Localized charge distributions: VI. Internal rotation in formaldoxime and formic acid (1974) (8)
Theoretical Studies of Polyvinyl-Substituted Carbenium and Silylenium Ions (1984) (8)
Theoretical study of spin-orbit coupling constants for O2+(A 2Π3/2,1/2u,v+=0–17 and a 4Π5/2,3/2,1/2,−1/2u,v+=0–25) (2001) (8)
A new approach for second‐order perturbation theory (2016) (8)
Adaptive Application Composition in Quantum Chemistry (2009) (8)
The potential energy surfaces for AlO2 using multi-reference wave functions (2001) (8)
Dispersion Interactions in Water Clusters. (2017) (8)
Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3 (1994) (8)
Nontotally symmetric trifurcation of an SN2 reaction pathway (2016) (8)
Multipole Moments in the Effective Fragment Potential Method. (2017) (8)
A theoretical study of the reaction of Ti+ with propane (2008) (8)
Parallel algorithm for SCF analytic Hessians. I. Small scale algorithm (1993) (8)
Gas-Phase Acidity Computations of Silanols and Their Sulfur Analogs (1993) (8)
Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. (2014) (8)
Atomic and Electronic Structure of New Hollow-Based Symmetric Families of Silicon Nanoclusters (2007) (8)
Theoretical Study of the Addition of SiF2 and SiCl2 to Ethylene (1995) (8)
Predicted heats of formation for methylsilylene and dimethylsilylene (1989) (8)
Structure, bonding, and relative stabilities of four-membered disiletane rings (1991) (8)
Many-Body Dispersion. (2020) (8)
Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid Distributed/Shared Memory Programming Model. (2020) (8)
Ab initio study of the stabilities of silacyclobutadiene and silatetrahedrane (silatricyclo[1.1.0.02,4]butane) (1980) (7)
STUDIES OF SILICON‐PHOSPHORUS BONDING (1985) (7)
ORNL Cray X1 evaluation status report (2004) (7)
An indo investigation of the structure and bonding in malondialdehyde and lithium malondialdehyde (1975) (7)
Shared-memory parallelization of a local correlation multi-reference CI program (2014) (7)
Gas-Phase Chemistry of the Dimethylaluminum Oxide Ion and Related Aluminum Oxide Ions: Comparison of Reactivity with Siloxide Ions (1991) (7)
Maximizing Performance under a Power Constraint on Modern Multicore Systems (2019) (7)
Identification of a Vibrational Frequency Corresponding to H-atom Translocation in Hypericin¶ (2001) (7)
Molecular Electronic Structure and Energetics of the Isomers of Ti2H6 (1998) (7)
Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates (2004) (7)
SCF Calculations on excited states (1976) (7)
Computational Materials Chemistry (2005) (7)
Molecular Structures for Azatitanatranes (1997) (7)
Substituent effects on the gas-phase acidity of silane (1989) (7)
Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. (2019) (7)
Die photochemische Bildung des Chlorwasserstoffs - Dynamics of Cl + H2 ⇌ HCl + H on a new potential energy surface: The photosynthesis of hydrogen chloride revisited 100 years after Max Bodenstein (1996) (7)
A New Kid on the Block: Application of Julia to Hartree-Fock Calculations. (2020) (7)
Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. (2013) (6)
Perspective on “The physical nature of the chemical bond” (2000) (6)
The Conformational Potential Energy Surface of Glycine: A Theoretical Study. (1992) (6)
SECOND ROW MOLECULAR ORBITAL CALCULATIONS, GEOMETRIES, INTERNAL ROTATION BARRIERS, AND DIPOLE MOMENTS OF METHYLSILANE, DISILANE, METHYL MERCAPTAN, AND METHYLPHOSPHINE (1974) (6)
Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids. (2017) (6)
Localized orbital studies of hydrogen bonding: III. The intramolecular hydrogen bond in 4-methylimino 2-pentanone (1976) (6)
Gas-phase photolysis of 2,2-dimethylbutane, 2,2,3-trimethylbutane, 2,2,3-trimethyl-2-silabutane, and 2,2,3,3-tetramethyl-2-silabutane at 147 nm (1982) (6)
Enabling Large-Scale Correlated Electronic Structure Calculations: Scaling the RI-MP2 Method on Summit (2021) (6)
Tackling component interoperability in quantum chemistry software (2007) (6)
The binding of the noble metal cations Au+ and Ag+ to propene (2005) (6)
The Dimerization of TiH4 (1995) (6)
An Ab Initio Study of Potential Energy Surfaces for N 8 Isomers (2017) (6)
β-Silicon Effect on Singlet Carbene Stability (1994) (6)
An INDO Investigation of the Structure and Bonding of Acetylacetone and Trifluoroacetylacetone (1973) (6)
Ab Initio Molecular Orbital Investigation of the Unimolecular Decomposition of CH3SiH2 (1995) (6)
Excited states and photochemistry of saturated molecules. Part 3.—Structure and bonding in n-alkane excited states using INDO–CI (1977) (6)
Recent Advances in QM and QM/MM Methods (2003) (6)
Heats of Formation for Third-Period Hydrides: Test of an Extended Basis Set (1987) (6)
Parallel Implementation of the Electronic Structure Code GAMESS (1995) (6)
Excited states and photochemistry of saturated molecules. I. General approach and application to propane (1975) (6)
Scalable correlated electronic structure theory (2006) (5)
Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry. (2011) (5)
Theoretical Study of Addition Reactions of SiX2 to Acetylene (X = H, CH3, t-Bu, Cl, F) (1999) (5)
Identification of a Vibrational Frequency Corresponding to H‐atom Translocation in Hypericin ¶ (2001) (5)
Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling. (2014) (5)
Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (2019) (5)
Theoretical investigation of the dissociation of bridged disilyne (1992) (5)
Predicted enthalpies of formation of methyl-substituted silaethylenes and disilenes (1991) (5)
Enhancing adaptive middleware for quantum chemistry applications with a database framework (2010) (5)
Hypericin and Its Perylene Quinone Analogs: Probing Structure, Dynamics, and Interactions with the Environment (2005) (5)
Matrix-Infrared Spectra of Structural Isomers of the Phosphorus Oxysulfide P4S3O (1990) (5)
Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution (2013) (5)
Application of a semi‐empirical dispersion correction for modeling water clusters (2018) (5)
Predicted Enthalpies of Formation for Methyl-Substituted Disilanes (1990) (5)
Evaluation of gradient corrections in grid-free density functional theory (1999) (5)
Early Design: Lessons and Strategies from SUCCEED (1996) (5)
Nodal variational principle for excited states (2016) (5)
An interface between the universal force field and the effective fragment potential method. (2008) (5)
On the structure and stability of geometrical isomers of N3F (1995) (5)
Theoretical study of the binding of silane (SiH4) with borane (BH3), diborane (B2H6), and boron trichloride (BCl3): the role of core-electron correlation. (2012) (4)
Adsorption and Diffusion of Gallium Adatoms on the Si(100)-2 × 1 Reconstructed Surface: A Multiconfiguration Self-Consistent Field Study Utilizing Molecular Surface Clusters (2011) (4)
Theoretical studies of hypervalent silicic acid compounds (1993) (4)
An Electrochemical Investigation of the Effects of Antiaromaticity and Determination of the Increased Antiaromatic Destabilization of Cyclobutenedione upon Reduction (1977) (4)
The catalyzed hydrosilation reaction: substituent effects (1999) (4)
Excited states and photochemistry of saturated molecules. Methylene fluoride (1976) (4)
Scaling the Hartree-Fock Matrix Build on Summit (2020) (4)
Development of a combined quantum monte carlo-effective fragment molecular orbital method (2019) (4)
Molecular and Electronic Structures of TiH3X Compounds (1995) (4)
Wavefunctions and Chemical Bonding: Interpretation (2002) (4)
Isomers on the Si2CH4+ Potential Energy Surface (1996) (4)
Electronic Structure and Magnetic Properties of Y 2 Ti(μ-X) 2 TiY 2 (X, YH, F, Cl, Br) Isomers (2003) (4)
Applications of Parallel GAMESS (1995) (4)
Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride (2003) (4)
Thermodynamics and kinetics of graphene chemistry: a graphene hydrogenation prototype study. (2016) (4)
Potential Energy Surfaces for the Reactions Si + O2 (2004) (4)
Ab initio and semi-empirical calculations on the oxyhalides of silicon (1990) (4)
Correction to On the Formation of “Hypercoordinated” Uranyl Complexes (2011) (4)
Analytic non-adiabatic couplings for the spin-flip ORMAS method. (2019) (4)
Excited States and Photochemistry of Saturated Molecules. X. Ab initio Calculations on the Vertical States of Methylsilane (1982) (4)
Aqueous solvation of bihalide anions. (2010) (3)
Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules. (2005) (3)
Potential Energy Surfaces for the Al + O 2 Reaction (2017) (3)
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States. (2021) (3)
Ab Initio Molecular Orbital Study of TiH2O and TiH3OH (1998) (3)
Addition of POSS-T8 to the Si(100) Surface (2008) (3)
Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. (2019) (3)
Excited states and photochemistry of saturated molecules. The vibrational structure in the electronic spectrum of ethane (1982) (3)
Structure and thermodynamics of carbon and carbon/silicon precursors to nanostructures. (2002) (3)
Development of high performance scientific components for interoperability of computing packages (2009) (3)
ORMAS-SCF study of silicon (100) surface clusters. (2010) (3)
Perspective on “The restricted active space self‐consistent‐field method, implemented with a split‐graph unitary group approach” (2011) (3)
Theoretical studies of the radical reaction H2CSiH2 + H (1986) (3)
Potential Energy Surface of the Reaction of the Silaformyl Anion and CO2 (1995) (3)
Molecular Structures and Potential Energy Surfaces for IHI-·Arn (n = 1−7) (2004) (3)
Modeling of the Transition From Active to Passive Oxidation of Si(100) (2000) (3)
Effect of frequency scaling granularity on energy-saving strategies (2019) (3)
Effects of strong electron correlations in Ti8C12 Met-Car (2006) (3)
High-performance GPU-accelerated evaluation of electron repulsion integrals (2022) (3)
Calculated Oscillator Strengths between Vibrational Levels of the Rotational and Trans-Bending Modes In the Ground and Lowest Excited States of Disilene (1990) (3)
Predicted IR spectra of Ti8C12 and Ti8C12 (2006) (2)
On the Observability of Cubic P8. (1986) (2)
Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes. (2010) (2)
Potential Energy Surfaces in Excited States of Saturated Molecules (1981) (2)
Structure, Bonding, and Heats of Formation of Silatitanacyclobutanes (1997) (2)
Theoretical Study of the Interaction of Fe + with Silene (1997) (2)
Novel pentacoordinated bridged silicon anions (1992) (2)
A Computational Study of the Proton-Transfer Chemistry of the Silaformyl Anion (1998) (2)
Theoretical Studies of Reactions of H2SiNH (I) and Its Isomer HSiNH2(II). (1986) (2)
π‐Bond Strengths in HP=PH, H2P=P, HP=NH, and HN=NH. (1986) (2)
Correction for ‘ ‘ Sequential Monte Carlo without likelihoods (2009) (2)
Excited States of Saturated Molecules (1977) (2)
The nature of the chemical bond. (2023) (2)
Excited States and Photochemistry of Saturated Molecules. 11. Potential Energy Surfaces in Low-Lying States of Ethane (1982) (2)
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods. (2016) (2)
Runtime power allocation approach for GAMESS hybrid CPU‐GPU implementation (2020) (2)
Potential energy surfaces for proton abstractions from acetic acid (1996) (2)
The electronic and molecular structure of silyl nitrene (1988) (2)
Solvation of the Glycyl Radical. (2018) (2)
Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine (2017) (2)
PDG: A Composite Method Based on the Resolution of the Identity. (2021) (2)
Main Group Organometallic Chemistry: Bonding, Structure and Reactivity (1995) (2)
Molecular and Electronic Structures of Metallaspiropentanes (1985) (2)
Isomers of Au 8 (2017) (2)
New symmetric families of silicon quantum dots and their conglomerates as a tunable source of photoluminescence in nanodevices (2007) (2)
Expansion approach to photodissociation dynamics. II. Correction formula for linewidth and numerical examples for HCN (1981) (2)
Anharmonic vibrational computations with a quartic force field for curvilinear coordinates (2019) (2)
Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. (2021) (2)
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set. (2018) (2)
Performance of electronic structure calculations on BG/L and XT4 computers (2009) (1)
Nature of the Si-N Bond in Silatranes (1991) (1)
The stability and dissociation of ethylenedione (OCCO). (2020) (1)
Synthesis of Hydroxy and Methoxy Perylene Quinones, Their Spectroscopic and Computational Characterization, and Their Antiviral Activity ¶ (2005) (1)
Cation-cation pi-pi stacking in small ionic clusters of 1,2,4-triazolium. (2007) (1)
Benchmarking of the R-7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set. (2018) (1)
Catalysis of the hydrosilation and bis-silylation reactions (1999) (1)
Design of Energetic Ionic Liquids (2010) (1)
Fast Computation of Analytical Second Derivatives with Effective Core Potentials : Application to Si 8 C 12 , Ge 8 C 12 , and Sn 8 C 12 (2017) (1)
Potential Primary Pyrolysis Processes for Disilane. (1986) (1)
An ab initio study of the structure of two-, three-and five-dimer silicon clusters : An approach to the Si ( 100 ) surface (1)
Model protein excited states: MRCI calculations with large active spaces vs CC2 method. (2021) (1)
Scaling Correlated Fragment Molecular Orbital Calculations on Summit (2022) (1)
Chapter 9 Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations (2017) (1)
Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation. (2018) (1)
Nucleation Using the Effective Fragment Potential and Two‐Level Parallelism (2017) (1)
π‐Bond Strengths of H2X=YH2: X= Ge or Sn, and Y= C, Si, Ge, or Sn (1993) (1)
Intramolecular hydrogen bonding analysis. (2022) (1)
On the Existence of FN 5 , a Theoretical and Experimental Study (2003) (1)
A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership (2008) (1)
Scaling All Correlation Energy in Perturbation Theory Calculations ofBond Energies and Barrier Heights. (1987) (1)
Theoretical Study of the Decomposition of Five‐Coordinate Silicon Anions (1988) (1)
Full Configuration Interaction and Multiconfigurational Spin Density in Boron and Carbon Atoms (2000) (1)
Potential Energy Surfaces for the Bis-Silylation of Ethylene (1998) (1)
Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane. (2021) (1)
Theoretical Studies of the Reactions XHn → XH- n-1 + H+ and XH- n-1 + SiH4 → (SiH4XHn-1)- (1987) (1)
Publications of Mark S. Gordon. (2017) (1)
Expansion approach to photodissociation dynamics. Effect of anharmonicity (1981) (1)
Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin-orbit multiconfiguration perturbation theory. (2022) (1)
Multi-functionalization of nanoporous catalytic materials to enhance reaction yield: Statistical mechanical modeling for conversion reactions with restricted diffusive transport (2014) (1)
Multi-Level Parallelization of the Fragment Molecular Orbital Method in GAMESS (2021) (1)
Corrigendum: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments. (2020) (1)
COMPUTATIONAL STUDY OF THE PROTON-TRANSFER CHEMISTRY OF THE SILAACETYLIDE ANION (1998) (1)
Constructing a performance database for large-scale quantum chemistry packages (2008) (1)
On the ) Observability of Cubic ( P 8 ) Octaphosphorus (2017) (1)
Hyperfine Coupling Tensors for Multi-Configurational Quasi-Degenerate Perturbation Theory (2003) (1)
Cycloaddition Reactions of Dienes on the SI(100)-2 × 1 Surface (2003) (1)
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS. 22. SMALL SPLIT-VALENCE BASIS SETS S FOR SECOND-ROW ELEMENTS (1980) (1)
Synthesis of Perhydroisoquinoline Ring Systems by jV ^ Acylimlnium Cyclization * (2020) (1)
Competitive Etching and Oxidation of Vicinal Si(100) Surfaces (2004) (1)
Remembrance: John A. Pople (1925–2004) (2004) (1)
A Theoretical Study of Some Reactions of HCSi (1991) (1)
Localized orbital studies of hydrogen bonding. IV. Salicylaldehyde, salicylaldimine, H2COH2O, and H2CNHH2O (1978) (1)
Isomerization of Silylallene (1995) (1)
Parallel algorithm for integral transformations and GUGA MCSCF (1994) (1)
Theoretical study of oxocyclohexadienylidene isomers: Electronic structures and molecular properties (2000) (1)
Ionic liquids from a fragmented perspective. (2019) (1)
On the Structure and Stability of Geometrical Isomers of N 3 F (2017) (0)
Insertion of Methylene Into Ethane and Cyclopropane. (1987) (0)
The uncatalyzed hydrosilation reaction (1995) (0)
Anomalous Kinetics of Catalytic Conversion Reactions in Linear Nanopores Mediated by Inhibited Transport: Multiscale Modeling (2019) (0)
Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: The Prototypical SiH- 5. (1990) (0)
Potential Energy Surfaces for the Reactions Si + O 2 (2017) (0)
Poster: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Method in GAMESS (2012) (0)
Alpha,2-, alpha,3-, and alpha,4-dehydrophenol radical anions: formation, reactivity, and energetics leading to the heats of formation of alpha,2-, alpha,3-, and alpha,4-oxocyclohexadienylidene. (2003) (0)
POTENTIAL ENERGY SURFACES AND DYNAMICS FOR HIGH ENERGY SPECIES (AFOSR F49620-95-1-0077) FINAL REPORT (0)
John Anthony Pople (2005) (0)
Design of Energetic Ionic Liquids (Challenge Project C2H) (Preprint) (2007) (0)
Electronic Structure and Magnetic Properties of Y2Ti(μ‐X)2TiY2 (X, Y: H, F, Cl, Br) Isomers. (2003) (0)
Electronic Structure Studies of High Energy Ionic Liquids (PREPRINT) (2006) (0)
Effective Core Potential Studies of Transition‐Metal Bonding, Structure and Reactivity (1996) (0)
Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction (2008) (0)
Quantum Chemical Modeling of Propellant Degradation. (2023) (0)
Theoretical Studies of the Metallacyclopropenes c-(MX2C2H2) (M: C, Si, Ge, Sn; X: H, F) (1990) (0)
Theoretical Studies of Sllablcyclobutanes and Sllacyclobutenes , C n Sl 4 _ n H 6 ( n0-4 ) (2017) (0)
AASERT93 THEORETICAL STUDIES OF REACTION SURFACES. (1994) (0)
Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study. (2016) (0)
Matrix-Infrared Spectra of Structural Isomers of the Phosphorus Oxysulfide P4S3O. (1991) (0)
Potential Energy Surfaces and Dynamics of High Energy Species 6 (2015) (0)
1,3‐Transposition of Allylic Alcohols Catalyzed by Methyltrioxorhenium. (1998) (0)
Modeling theta-theta Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents (2008) (0)
Synthesis, Characterization and Simulation of Ionic Liquids (2018) (0)
Molecular interactions in diffusion-controlled aldol condensation with mesoporous silica nanoparticles. (2022) (0)
A Minimal Basis INDO for Sodium-Chlorine (2017) (0)
Molecular and Electronic Structure of Siladiimide and Other Allenic X=Y=X Compounds. (1989) (0)
LOCALIZED CHARGE DISTRIBUTIONS PART 6, INTERNAL ROTATION IN FORMALDOXIME AND FORMIC ACID (1975) (0)
A distributed data implementation of parallel full CI program (2002) (0)
More Compelling Evidence That Silicon Is Better than Carbon: The Thermal Isomerization of Olefins to Carbenes (2008) (0)
Potential Energy Surfaces and Dynamics of High Energy Materials (2005) (0)
Electronic Supplementary Information : Ultra-fast electron capture by an electrosterically-stabilized metal nanoparticle (2015) (0)
Tribute to Klaus Ruedenberg. (2010) (0)
Theoretical Investigatlons of Olefin Metathesis Catalysts (2017) (0)
Scalable computational chemistry: new developments and applications (2002) (0)
Gas Phase Studies of Boron, Silicon, and Aluminum -- Relationship to Carbon-Carbon Composition. (1995) (0)
Gas-Phase and Computational Studies of Pentacoordinate Silicon. (1989) (0)
Potential Energy Surfaces and Dynamics for Energetic Ionic Liquids (2012) (0)
LOCALIZED ORBITAL STUDIES OF HYDROGEN BONDING PART 2, DIMERS CONTAINING H2O, NH3, HF, H2CO, AND HCN (1975) (0)
Substituted Silabenzenes (2017) (0)
Students and Co-workers of Mark S. Gordon. (2017) (0)
Development of New Software for Electronic Structure Theory (CHSSI) (2002) (0)
EXPANSION APPROACH TO PHOTODISSOCIATION DYNAMICS. PART 1. THEORY. PART 2. CORRECTION FORMULA FOR LINEWIDTH AND NUMERICAL EXAMPLES FOR HCN (1981) (0)
Morphological Evolution during Growth and Erosion on Vicinal Si(100) Surfaces: From Electronic Structure Analyses to Atomistic and Coarse-Grained Modeling (2012) (0)
Comparative study of surface cycloadditions of ethylene and 2-butene on the Si(100)-2 x 1 surface. (2005) (0)
New materials design [high energy density materials] (2003) (0)
Addition of POSS − T 8 to the Si ( 100 ) Surface (2017) (0)
Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS (2012) (0)
Bonding analysis of water clusters using quasi-atomic orbitals. (2021) (0)
A 98 , 012144 ( 2018 ) Nodal variational principle for excited states (2018) (0)
J Comput Chem 1993 Schmidt (2016) (0)
Studtes of the Insertion Reactions of Atomic Carbon and Silicon into Methane and Silane (2017) (0)
Enabling Chemistry Applications with High Performance Computing (2002) (0)
Thermal Decomposition Processes for Silanol. (1990) (0)
Isomers on the Si 2 CH 4 + Potential Energy Surface (1996) (0)
Theoretical Studies of Silicon and Related Elements Reaction Surfaces and Dynamics of Potential High Energy Species (1993) (0)
New Materials Design (2001) (0)
Molecular and Electronic Structures of TiH3X Compounds. (1995) (0)
Performance and implementation of distributed data CPHF and SCF algorithms (2002) (0)
Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions (2008) (0)
Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell. (2021) (0)
Theoretical Studies of Cyclic C 2 SI 2 H 4 Molecules (2017) (0)
Bond-stretch isomerism in strained organosilicon compounds (1994) (0)
Multipole Polarizabllities and Hyperpolarizabilities of AHn and A 2 Hn Molecules from Derivative Hartree-Fock Theory t (2017) (0)
Theoretical Studies of Three-Membered Ring Compounds Y 2 H 4 X ( Y = C , Si ; X = CH 2 , NH , O , SiH 2 , PH , S ) (2017) (0)
General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds. (2022) (0)
Potential Energy Surfaces for the Reaction Si (Silicon) + H2O (Water) (1988) (0)
1992 π-Bond Strengths of H 2 X = YH 2 : X = Ge or Sn , and Y = C , Si , Ge , or Sn (2017) (0)
Hypercoordination in Group IV MH5 and MH- 5 Systems. (1992) (0)
Chemistry of Silicon and Related Elements and High Energy Density. (1995) (0)
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction (2022) (0)
Energy components in spin-density functional theory (2021) (0)
Coming Soon, Volume 37, Issue 5 (2016) (0)
Theoretical Studies of Reaction Surfaces (1997) (0)
4-1995 CHN 2-: A Biradical Anion and a Potentially New Type of Reactive Intermediate (2017) (0)
The Existence of FN5, a Theoretical and Experimental Study. (2003) (0)
CHAPTER 8 COARSE-GRAINED INTERMOLECULAR POTENTIALS DERIVED FROM THE EFFECTIVE FRAGMENT POTENTIAL : APPLICATION TO WATER , BENZENE , AND CARBON TETRACHLORIDE (2009) (0)
Catalysis of the Hydrosilylation and Bis-silylation Reactions (1999) (0)
A Theoretical Study of NH- 4 and PH- 4. (1995) (0)
Design of New Materials Using Computational Chemistry and Materials Science (CHSSI) (2005) (0)
Theoretical Studies Of Group IVA And Group IVB Chemistry (2012) (0)
Regiocontrol by Remote Substituents. A Direct Total Synthesis of Racemic Hongconin. (1994) (0)
Mass-Analyzed Threshold Ionization Spectroscopy and Spin-Orbit Coupling of Cerium-Hydrocarbon Complexes (2017) (0)
2.53 – GAMESS and MACMOLPLT (2003) (0)
HEATN) High Energy Ionic Liquid System (Preprint) 5c. PROGRAM ELEMENT NUMBER (2011) (0)
DoD High Performance Computing Challenge Project (1999) (0)
Pyrolytic, Kinetic, and Theoretical Studies on the Isomerization of Me2HSiCH2to Me3Si*. (1986) (0)
Main Group Organometallic Chemistry: Bonding, Structure, and Reactivity (1996) (0)
Ba(Si(OCH2CH2O)3), a Hexaalkoxysilicate Synthesized from Silicon Dioxide (1993) (0)
Accurate Methods for Large Molecular Systems (Postprint) (2009) (0)
QM/MM Study of Excited‐State Solvation Dynamics of Biomolecules (2010) (0)
Potentially Aromatic Metallocycles. (1988) (0)
Design of Energetic Ionic Liquids (Preprint) (2008) (0)
Mechanistic Studies of the Far-UV Photochemical Ring-Opening and Cleavage Reactions of 1,1-Dimethyl-1-silacyclobut-2-ene. (1989) (0)
Potential Energy Surfaces for Dissociation Reactions of High-Energy Isomers of N 2 O 2 (2017) (0)
Workshop on New Optimization Techniques for Large Compounds. (1995) (0)
.pi.-Bond strengths in diphosphenes (HP:PH, H2P:P), phosphinimine, and diimine (1986) (0)
Ab Initio Calculations on Some C 3 SiH 4 Isomers (2017) (0)
Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis. (2022) (0)
Synthesis and Structure of a Tetrasilacyclohexyne. (2010) (0)
Substituent Effects on the Gas-Phase Acidity of Silane. (1990) (0)
Potential Energy Surface of the Reaction of the Silaformyl Anion and CO 2 (2017) (0)
Molecular and Electronic Structures of TiH 3 X Compounds (2017) (0)
Theoretical Studies of Silicon and Related Elements (2000) (0)
The discovery of the [2{sub s}+2{sub a}] reaction of dislanes and acetylenes and their applications (1997) (0)
Berichtigung: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (2020) (0)
Multiscale Simulation of Nanoparticle Aggregation for Scale Up of High-Rate Synthesis Methods (2005) (0)
EXCITED STATES AND PHOTOCHEMISTRY OF SATURATED MOLECULES PART 1, GENERAL APPROACH AND APPLICATION TO PROPANE (1975) (0)
Direct Total Syntheses of Frenolicin B (VII) and Kalafungin (X) via Highly Regioselective Diels‐Alder Reactions. (1995) (0)
Design of Energetic Ionic Liquids (2008) (0)
Structures of Two Organosilyl Azides. (1989) (0)
Mini-Conference on Key Problems in Silicon Chemistry (1988) (0)
Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals (2017) (0)
Thermal Decomposition of Silane (1986) (0)
Moving the Effective Fragment Molecular Orbital method towards exascale (2019) (0)
Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin B via a Highly Regioselective Diels‐Alder Reaction. (1993) (0)
Excited states of lutetium oxide and its singly charged cation. (2022) (0)
Combined quantum Monte Carlo - effective fragment molecular orbital method: fragmentation across covalent bonds. (2021) (0)
Predicted Enthalpies of Formation for Methyl-Substituted Silaethylenes and Disilenes. (1992) (0)
Potential Energy Surfaces and Dynamics for High Energy Species (2000) (0)
DURIP94) Interactive Graphics for Electronic Structure Theory. (1995) (0)
Localized Orbital Studies of Hydrogen Bonding. II. Dimers Containing H 2 0, NH 3, HF, H 2 CO, and HCN (1975) (0)
Syntheses and Structure of 8‐, 7‐, and 6‐Membered Silacycloallenes. (1993) (0)
10-1994 Structures , Bonding , and Energetics of N 2 O 2 Isomers (2017) (0)
Ab initio Molecular Dynamics Study of H2 Formation inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule. (2016) (0)
Erratum to: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (Angewandte Chemie, (2019), 131, 36, (12460-12466), 10.1002/ange.201904609) (2020) (0)
Application of second order BWEN perturbation theory to some simple reactions (1983) (0)
The Dimerization of TiH 4 (2017) (0)
Initio Study of TiC : A Comparison of Different Levels of Theory Including Density Functional Methods (2017) (0)
Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model. (2021) (0)
Molecular Electronic Structure and Energetics of the Isomers of Ti2H6. (1998) (0)
Introducing LibXC into GAMESS (US) (2021) (0)
Effect of Hydration and Dimerization of the Formamidine Rearrangement. (1991) (0)
On the) Observability of Cubic (P8) Octaphosphorus (1985) (0)
Runtime Power Limiting in GAMESS on Dual-Socket Nodes (2017) (0)
Excited States and Photochemistry of Saturated Molecules (2008) (0)
Ab Initio Molecular Orbital Investigation of the Unimolecular Decomposition of CH 3 SiH 2 + (2017) (0)

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What Schools Are Affiliated With Mark S. Gordon?

Mark S. Gordon is affiliated with the following schools:

University of Warwick
Osaka Metropolitan University
University of Sydney
Iowa State University
University of Tokyo
Kyungpook National University
Hebrew University of Jerusalem
Carnegie Mellon University
Mie University
North Dakota State University
Gunma University
Kyoto University
Australian National University