CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
Simulating a flexible water model as rigid: Best practices and lessons learnedWang, FengJournal of Chemical Physics2023
Simulating a flexible water model as rigid: Best practices and lessons learnedWeldon, Raymond J.Journal of Chemical Physics2023
Solid-state synthesis of UV-plasmonic Cr2N nanoparticlesCoridan, Robert HenryJournal of Chemical Physics2022
A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycineWang, FengJournal of Chemical Physics2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingWang, FengJournal of Chemical Physics2021
A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycineYuan, YingJournal of Chemical Physics2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingYuan, YingJournal of Chemical Physics2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingZheng, DongJournal of Chemical Physics2021
Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experimentsRogers, Timothy RyanJournal of Chemical Physics2020
Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experimentsWang, FengJournal of Chemical Physics2020
On approximating a weak Markovian process as Markovian: Are we justified when discarding longtime correlationsLeong, Kai YangJournal of Chemical Physics2019
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxideMa, ZhonghuaJournal of Chemical Physics2019
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxideWang, FengJournal of Chemical Physics2019
On approximating a weak Markovian process as Markovian: Are we justified when discarding longtime correlationsWang, FengJournal of Chemical Physics2019
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxideYuan, YingJournal of Chemical Physics2019
A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlationLeong, Kai YangJournal of Chemical Physics2018
The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid waterLi, JicunJournal of Chemical Physics2018
A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlationWang, FengJournal of Chemical Physics2018
The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid waterWang, FengJournal of Chemical Physics2018
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correctionLi, JicunJournal of Chemical Physics2017
Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forcesRogers, Timothy RyanJournal of Chemical Physics2017
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correctionWang, FengJournal of Chemical Physics2017
Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forcesWang, FengJournal of Chemical Physics2017
The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple saltsLi, JicunJournal of Chemical Physics2016
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instabilityPulay, PeterJournal of Chemical Physics2016
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instabilityToth, ZsuzsannaJournal of Chemical Physics2016
The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple saltsWang, FengJournal of Chemical Physics2016
The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interfaceHu, HongyiJournal of Chemical Physics2015
Selection of active spaces for multiconfigurational wavefunctionsJanowski, TomaszJournal of Chemical Physics2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matchingLi, JicunJournal of Chemical Physics2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching (vol 143, 194505, 2015)Li, JicunJournal of Chemical Physics2015
Selection of active spaces for multiconfigurational wavefunctionsPulay, PeterJournal of Chemical Physics2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matchingWang, FengJournal of Chemical Physics2015
The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interfaceWang, FengJournal of Chemical Physics2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching (vol 143, 194505, 2015)Wang, FengJournal of Chemical Physics2015
Graphene: A partially ordered non-periodic solidWang, FengJournal of Chemical Physics2014
Development of a 3-body: many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n=3)-10, 16, 17.Janowski, TomaszJournal of Chemical Physics2011
A critical assessment of the use of compliance constants as bond strength descriptors for weak interatomic interactionsBaker, JonJournal of Chemical Physics2006
Rare-gas insertion compounds of perfluorobenzene: Aromaticity of some unstable speciesBaker, JonJournal of Chemical Physics2005
An efficient atomic orbital based second-order Moller-Plesset gradient programBaker, JonJournal of Chemical Physics2004
An efficient atomic orbital based second-order Moller-Plesset gradient programPulay, PeterJournal of Chemical Physics2004
The effect of grid quality and weight derivatives in density functional calculations of harmonic vibrational frequenciesBaker, JonJournal of Chemical Physics2003
An improved 6-31G(*) basis set for first-row transition metalsBaker, JonJournal of Chemical Physics2003
New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forcesFüsti-Molnár, LászlóJournal of Chemical Physics2003
Thermodynamics of ammonia activation by iron cluster cations: Guided ion beam studies of the reactions of Fe-n(+) (n=2-10,14) with ND3Liyanage, RohanaJournal of Chemical Physics2003
Guided ion beam studies of the reactions of Ni(n)(+) (n=2-18) with O(2): Nickel cluster oxide and dioxide bond energies.Liyanage, RohanaJournal of Chemical Physics2003
Assessment of density functional methods for nuclear magnetic resonance shielding calculationsMagyarfalvi, GaborJournal of Chemical Physics2003
An improved 6-31G(*) basis set for first-row transition metalsMitin, Alexander V.Journal of Chemical Physics2003
Assessment of density functional methods for nuclear magnetic resonance shielding calculationsPulay, PeterJournal of Chemical Physics2003
Second-order Moller-Plesset calculations with dual basis setsPulay, PeterJournal of Chemical Physics2003
An improved 6-31G(*) basis set for first-row transition metalsPulay, PeterJournal of Chemical Physics2003
Assessment of the Handy-Cohen optimized exchange density functional for organic reactionsBaker, JonJournal of Chemical Physics2002
Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin-orbit ab initio studyFinley, James P.Journal of Chemical Physics2002
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basisFüsti-Molnár, LászlóJournal of Chemical Physics2002
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theoryFüsti-Molnár, LászlóJournal of Chemical Physics2002
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basisPulay, PeterJournal of Chemical Physics2002
Assessment of the Handy-Cohen optimized exchange density functional for organic reactionsPulay, PeterJournal of Chemical Physics2002
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theoryPulay, PeterJournal of Chemical Physics2002
A low-scaling method for second order Moller-Plesset calculationsPulay, PeterJournal of Chemical Physics2001
Geometry optimization of large biomolecules in redundant internal coordinatesBaker, JonJournal of Chemical Physics2000
Geometry optimization of large biomolecules in redundant internal coordinatesPaizs, BélaJournal of Chemical Physics2000
Geometry optimization of large biomolecules in redundant internal coordinatesPulay, PeterJournal of Chemical Physics2000
Geometry optimization of large biomolecules in redundant internal coordinatesSuhai, SandorJournal of Chemical Physics2000
Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large moleculesBaker, JonJournal of Chemical Physics1999
Singlet and triplet energies of alpha-oligothiophenes: A spectroscopic, theoretical, and photoacoustic study: Extrapolation to polythiopheneBecker, Ralph S.Journal of Chemical Physics1999
Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large moleculesPulay, PeterJournal of Chemical Physics1999
The inner-hydrogen migration and ground-state structure of porphyceneBaker, JonJournal of Chemical Physics1998
An efficient direct method for geometry optimization of large molecules in internal coordinatesFogarasi, GézaJournal of Chemical Physics1998
An efficient direct method for geometry optimization of large molecules in internal coordinatesPaizs, BélaJournal of Chemical Physics1998
An efficient direct method for geometry optimization of large molecules in internal coordinatesPulay, PeterJournal of Chemical Physics1998
Analytical energy gradients for local second-order Moller-Plesset perturbation theoryPulay, PeterJournal of Chemical Physics1998
The photophysical behavior of 3-chloro-7-methoxy-4-methylcoumarin related to the energy separation of the two lowest-lying singlet excited statesBecker, Ralph S.Journal of Chemical Physics1997
Magnetic shielding surface in molecules. Neutron as a probe in the hypothetical magnetic resonance spectroscopy.Wolinski, KrzysztofJournal of Chemical Physics1997
Geometry optimization of atomic microclusters using inverse-power distance coordinatesBaker, JonJournal of Chemical Physics1996
The generation and use of delocalized internal coordinates in geometry optimizationBaker, JonJournal of Chemical Physics1996
Geometry optimization of atomic microclusters using inverse-power distance coordinatesPulay, PeterJournal of Chemical Physics1996
Modeling Localized Electron-Pair Correlation EnergiesBoughton, James WhiteJournal of Chemical Physics1995
Potential Symmetry-Breaking, Structure and Definite Vibrational Assignment for Azulene - Multiconfigurational and Density-Functional ResultsKozlowski, Pawel M.Journal of Chemical Physics1995
How Can (Semi)Local Density-Functional Theory Account for the Ground-State Total-Energy of Highly Ionized Atoms of the First 3 Periods in the Periodic-Table?Kristyan, SandorJournal of Chemical Physics1995
Potential Symmetry-Breaking, Structure and Definite Vibrational Assignment for Azulene - Multiconfigurational and Density-Functional ResultsPulay, PeterJournal of Chemical Physics1995
Modeling Localized Electron-Pair Correlation EnergiesPulay, PeterJournal of Chemical Physics1995
Potential Symmetry-Breaking, Structure and Definite Vibrational Assignment for Azulene - Multiconfigurational and Density-Functional ResultsRauhut, GuntramJournal of Chemical Physics1995
Modeling Localized Electron-Pair Correlation EnergiesRauhut, GuntramJournal of Chemical Physics1995
Structure and Fundamental Vibrations of Phenoxyl RadicalLiu, RuifengJournal of Chemical Physics1994
Structure and Fundamental Vibrations of Phenoxyl RadicalPulay, PeterJournal of Chemical Physics1994
Structure and Fundamental Vibrations of Phenoxyl RadicalZhou, XuefengJournal of Chemical Physics1994
Hartree-Fock and 2nd-Order Moller-Plesset Perturbation-Theory Calculations of the P-31 Nuclear-Magnetic-Resonance Shielding Tensor in Ph3Hinton, James F.Journal of Chemical Physics1993
Study of C-6(-) and C-6 with Threshold Photodetachment Spectroscopy and Autodetachment Spectroscopy - Comment.Liu, RuifengJournal of Chemical Physics1993
Efficient Elimination of Basis Set Superposition Errors by the Local Correlation Method - Accurate Abinitio Studies of the Water DimerPulay, PeterJournal of Chemical Physics1993
Hartree-Fock and 2nd-Order Moller-Plesset Perturbation-Theory Calculations of the P-31 Nuclear-Magnetic-Resonance Shielding Tensor in Ph3Pulay, PeterJournal of Chemical Physics1993
Study of C-6(-) and C-6 with Threshold Photodetachment Spectroscopy and Autodetachment Spectroscopy - Comment.Zhou, XuefengJournal of Chemical Physics1993
Geometry Optimization in Redundant Internal CoordinatesFogarasi, GézaJournal of Chemical Physics1992
Abinitio Study of the Geometry, Stretching, Vibrations, and Assignment of the Observed Frequencies of the Ground-State C6h (Hexatriynyl) RadicalLiu, RuifengJournal of Chemical Physics1992
Abinitio Study of the Geometry, Stretching, Vibrations, and Assignment of the Observed Frequencies of the Ground-State C6h (Hexatriynyl) RadicalPulay, PeterJournal of Chemical Physics1992
Geometry Optimization in Redundant Internal CoordinatesPulay, PeterJournal of Chemical Physics1992
Abinitio Study of the Geometry, Stretching, Vibrations, and Assignment of the Observed Frequencies of the Ground-State C6h (Hexatriynyl) RadicalZhou, XuefengJournal of Chemical Physics1992
The Unrestricted Natural Orbital-Complete Active Space (Uno-Cas) Method - an Inexpensive Alternative to the Complete Active Space-Self-Consistent-Field (Cas-Scf) MethodPulay, PeterJournal of Chemical Physics1989
Generalized Moller-Plesset Perturbation-Theory - 2nd Order Results for 2-Configuration, Open-Shell Excited Singlet, and Doublet Wave-FunctionsPulay, PeterJournal of Chemical Physics1989
Uhf Natural Orbitals for Defining and Starting Mc-Scf CalculationsHamilton, Tracy PaulJournal of Chemical Physics1988
Uhf Natural Orbitals for Defining and Starting Mc-Scf CalculationsPulay, PeterJournal of Chemical Physics1988
The Local Correlation Treatment .2. Implementation and TestsPulay, PeterJournal of Chemical Physics1988
Accuracy of Abinitio C-H Bond Length Differences and Their Correlation with Isolated C-H Stretching Frequencies - CommentSchäfer, LotharJournal of Chemical Physics1988
Accuracy of Abinitio C-H Bond Length Differences and Their Correlation with Isolated C-H Stretching Frequencies - CommentSiam, Khamis S.Journal of Chemical Physics1988
Vibrational-Energy Levels of Methyl-FluoridePulay, PeterJournal of Chemical Physics1987
4th-Order Moller-Plessett Perturbation-Theory in the Local Correlation Treatment .1. MethodPulay, PeterJournal of Chemical Physics1987
Direct Inversion in the Iterative Subspace (Diis) Optimization of Open-Shell, Excited-State, and Small Multiconfiguration Scf Wave-FunctionsHamilton, Tracy PaulJournal of Chemical Physics1986
Vibrational-Energy Levels of Hydrogen-CyanidePulay, PeterJournal of Chemical Physics1986
Direct Inversion in the Iterative Subspace (Diis) Optimization of Open-Shell, Excited-State, and Small Multiconfiguration Scf Wave-FunctionsPulay, PeterJournal of Chemical Physics1986
The Force-Constants of Benzene - Local Many-Body Perturbation-Theory Vs New ExperimentPulay, PeterJournal of Chemical Physics1986
Bonding and Potential-Energy Curves for Nih and Nih2Blyholder, George D.Journal of Chemical Physics1984
An Efficient Reformulation of the Closed-Shell Self-Consistent Electron Pair TheoryPulay, PeterJournal of Chemical Physics1984
An Efficient Reformulation of the Closed-Shell Self-Consistent Electron Pair TheorySaebo, SveinJournal of Chemical Physics1984
A Systematic Study of the Convergence and Additivity of Correlation and Basis Set Effects on the Force-Constants of Small Molecules - Hf, Hcn, and Nh3Pulay, PeterJournal of Chemical Physics1983
2nd and 3rd Derivatives of Variational Energy Expressions - Application to Multiconfigurational Self-Consistent Field Wave-Functions.Pulay, PeterJournal of Chemical Physics1983
Force in Scf Theories - CommentPulay, PeterJournal of Chemical Physics1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .23. Molecular-Structures and Conformational-Analysis of the Dipeptide N-Acetyl-N'-Methyl Glycyl Amide and the Significance of Loca Geometries for Peptide StructuresScarsdale, J. N.Journal of Chemical Physics1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .23. Molecular-Structures and Conformational-Analysis of the Dipeptide N-Acetyl-N'-Methyl Glycyl Amide and the Significance of Loca Geometries for Peptide StructuresSchäfer, LotharJournal of Chemical Physics1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .23. Molecular-Structures and Conformational-Analysis of the Dipeptide N-Acetyl-N'-Methyl Glycyl Amide and the Significance of Loca Geometries for Peptide StructuresvanAlsenoy, ChristianJournal of Chemical Physics1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .12. The Molecular-Structure of Bicyclo(2.1.0)Pentane and the Usefulness of Abinitio Geometries in Interpreting Microwave Rs-Structure Model UncertaintiesScarsdale, J. N.Journal of Chemical Physics1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .2. The Influence of Bond Delocalization Effects on the Molecular-Structures of Some Lithium-Fluoride ClustersSchäfer, LotharJournal of Chemical Physics1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .12. The Molecular-Structure of Bicyclo(2.1.0)Pentane and the Usefulness of Abinitio Geometries in Interpreting Microwave Rs-Structure Model UncertaintiesSchäfer, LotharJournal of Chemical Physics1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .2. The Influence of Bond Delocalization Effects on the Molecular-Structures of Some Lithium-Fluoride ClustersSellers, Harrell LeeJournal of Chemical Physics1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .2. The Influence of Bond Delocalization Effects on the Molecular-Structures of Some Lithium-Fluoride ClustersSwepston, Paul NathanJournal of Chemical Physics1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .12. The Molecular-Structure of Bicyclo(2.1.0)Pentane and the Usefulness of Abinitio Geometries in Interpreting Microwave Rs-Structure Model UncertaintiesvanAlsenoy, ChristianJournal of Chemical Physics1981
Correlation Energy in Random Phase Approximation - Intermolecular Forces between Closed-Shell SystemsOstlund, Neil S.Journal of Chemical Physics1977
Cndo Mo Calculations for Hydrogen-Atom Adsorption on Nickel Atom ClustersBlyholder, George D.Journal of Chemical Physics1975
Calculation of High-Energy Elastic Electron-Molecule Scattering Cross-Sections with Cndo WavefunctionsOstlund, Neil S.Journal of Chemical Physics1974
H+/3 - Geometry Dependence of Electronic PropertiesPorter, Richard N.Journal of Chemical Physics1974
Theoretical Studies of Hot-Atom Reactions .3. Solution of Integral Reaction Probability Equation for Quantum-Mechanical Nonreactive ScatteringAdams, John TilmanJournal of Chemical Physics1973
Theoretical Studies of Hot-Atom Reactions .3. Solution of Integral Reaction Probability Equation for Quantum-Mechanical Nonreactive ScatteringPorter, Richard N.Journal of Chemical Physics1973
Classical Dynamical Investigations of Reaction-Mechanism in 3-Body Hydrogen-Halogen SystemsPorter, Richard N.Journal of Chemical Physics1973
Classical Dynamical Investigations of Reaction-Mechanism in 3-Body Hydrogen-Halogen SystemsSims, Leslie B.Journal of Chemical Physics1973
Classical Dynamical Investigations of Reaction-Mechanism in 3-Body Hydrogen-Halogen SystemsThompson, Donald LeoJournal of Chemical Physics1973
Complex and Unrestricted Hartree-Fock WavefunctionsOstlund, Neil S.Journal of Chemical Physics1972
Structural Comparison of Indene and Indenyl Using Electron DiffractionSchäfer, LotharJournal of Chemical Physics1971
New Values for Partial Wave Electron Scattering Factor for Elements 1 Less Than or Equal to Z Less Than or Equal to 57 and 72 Less Than or Equal to Z Less Than or Equal to 90 for Incident Electron Energies of 10, 40, 70, and 100 Kev.Schäfer, LotharJournal of Chemical Physics1971
Structural Comparison of Indene and Indenyl Using Electron DiffractionSouthern, James FountJournal of Chemical Physics1971
Theoretical Studies of Hot-Atom Reactions .2. Yields for Exchange Reactions of Hot Tritium Atoms with Hydrogen and Deuterium Molecules - Simple Models for Nonreactive Scattering.Kunt, SinanJournal of Chemical Physics1970
Theoretical Studies of Hot-Atom Reactions .2. Yields for Exchange Reactions of Hot Tritium Atoms with Hydrogen and Deuterium Molecules - Simple Models for Nonreactive Scattering.Porter, Richard N.Journal of Chemical Physics1970
Symmetric H3 - a Semiempirical and Ab Initio Study of a Simple Jahn-Teller System.Porter, Richard N.Journal of Chemical Physics1968
Thermal Exchange of Iodine with Methyl Iodide and with Hydrogen Iodide in the Gas Phase.Fink, Richard W.Journal of Chemical Physics1957
Thermal Exchange of Iodine with Methyl Iodide and with Hydrogen Iodide in the Gas Phase.Schmied, HenryJournal of Chemical Physics1957