CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
A reliable and efficient first principles-based method for predicting pKa values. 4. organic basesZhang, ShumingJournal of Computational Chemistry2012
A reliable and efficient first principles-based method for predicting pKa values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pKa values predicted more accurately?Zhang, ShumingJournal of Computational Chemistry2012
An Efficient Parallel Algorithm for the Calculation of Unrestricted Canonical MP2 EnergiesBaker, JonJournal of Computational Chemistry2011
Comments on the Molecular Geometry of Ferrocene: The Dangers of Using Quantum Chemistry Programs as Black BoxesBaker, JonJournal of Computational Chemistry2009
Software News and Update Quantum Chemistry in Parallel with PQSBaker, JonJournal of Computational Chemistry2009
Software News and Update Quantum Chemistry in Parallel with PQSJanowski, TomaszJournal of Computational Chemistry2009
Comments on the Molecular Geometry of Ferrocene: The Dangers of Using Quantum Chemistry Programs as Black BoxesMartin, Jason LeeJournal of Computational Chemistry2009
Comments on the Molecular Geometry of Ferrocene: The Dangers of Using Quantum Chemistry Programs as Black BoxesPulay, PeterJournal of Computational Chemistry2009
Software News and Update Quantum Chemistry in Parallel with PQSPulay, PeterJournal of Computational Chemistry2009
Parallel DFT gradients using the Fourier transform coulomb methodBaker, JonJournal of Computational Chemistry2007
Array files for computational chemistry: MP2 energiesFord, Alan RayJournal of Computational Chemistry2007
Array files for computational chemistry: MP2 energiesJanowski, TomaszJournal of Computational Chemistry2007
Parallel DFT gradients using the Fourier transform coulomb methodPulay, PeterJournal of Computational Chemistry2007
New parallel algorithm for MP2 energy gradient calculationsPulay, PeterJournal of Computational Chemistry2007
Accuracy of the three-body fragment molecular orbital method applied to Moller-Plesset perturbation theoryPulay, PeterJournal of Computational Chemistry2007
Array files for computational chemistry: MP2 energiesPulay, PeterJournal of Computational Chemistry2007
A new parallel algorithm of MP2 energy calculationsPulay, PeterJournal of Computational Chemistry2006
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base moleculesBaker, JonJournal of Computational Chemistry2005
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base moleculesPulay, PeterJournal of Computational Chemistry2005
Solids modeled by ab initio crystal field methods, Part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonateSchäfer, LotharJournal of Computational Chemistry2004
Assessment of the OLYP and O3LYP density functionals for first-row transition metalsBaker, JonJournal of Computational Chemistry2003
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compressionBaker, JonJournal of Computational Chemistry2003
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compressionMitin, Alexander V.Journal of Computational Chemistry2003
Assessment of the OLYP and O3LYP density functionals for first-row transition metalsPulay, PeterJournal of Computational Chemistry2003
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compressionPulay, PeterJournal of Computational Chemistry2003
An efficient parallel algorithm for the calculation of canonical MP2 energiesBaker, JonJournal of Computational Chemistry2002
Accurate prediction of proton chemical shifts. II. Peptide analoguesHinton, James F.Journal of Computational Chemistry2002
An efficient parallel algorithm for the calculation of canonical MP2 energiesPulay, PeterJournal of Computational Chemistry2002
Accurate prediction of proton chemical shifts. II. Peptide analoguesPulay, PeterJournal of Computational Chemistry2002
Accurate prediction of proton chemical shifts. II. Peptide analoguesWang, BingJournal of Computational Chemistry2002
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbonsFleischer, UlrichJournal of Computational Chemistry2001
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbonsHinton, James F.Journal of Computational Chemistry2001
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbonsPulay, PeterJournal of Computational Chemistry2001
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbonsWang, BingJournal of Computational Chemistry2001
Efficient geometry optimization of molecular clustersBaker, JonJournal of Computational Chemistry2000
Q-chem 2.0: A high-performance ab initio electronic structure program packageBaker, JonJournal of Computational Chemistry2000
Efficient geometry optimization of molecular clustersPulay, PeterJournal of Computational Chemistry2000
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constantsBaker, JonJournal of Computational Chemistry1998
Theoretical study of 1,3-dipolar cycloadditions of nitrone and fulminic acid with substituted ethylenesMagnuson, Eric ChristianJournal of Computational Chemistry1998
Theoretical study of 1,3-dipolar cycloadditions of nitrone and fulminic acid with substituted ethylenesPranata, JuliantoJournal of Computational Chemistry1998
Integral transformation with low-order scaling for large local second-order Moller-Plesset calculationsPulay, PeterJournal of Computational Chemistry1998
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constantsPulay, PeterJournal of Computational Chemistry1998
Integral transformation with low-order scaling for large local second-order Moller-Plesset calculationsRauhut, GuntramJournal of Computational Chemistry1998
Molecular dynamics simulations of sorption of organic compounds at the clay mineral aqueous solution interfaceSchäfer, LotharJournal of Computational Chemistry1998
Molecular dynamics simulations of sorption of organic compounds at the clay mineral aqueous solution interfaceYu, Ching-HsingJournal of Computational Chemistry1998
Constrained optimization in delocalized internal coordinatesBaker, JonJournal of Computational Chemistry1997
Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalizationHinton, James F.Journal of Computational Chemistry1997
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxanJarzecki, Andrzej ArkadiuszJournal of Computational Chemistry1997
Ab initio geometry optimization for large moleculesPulay, PeterJournal of Computational Chemistry1997
Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalizationPulay, PeterJournal of Computational Chemistry1997
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxanPulay, PeterJournal of Computational Chemistry1997
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxanRauhut, GuntramJournal of Computational Chemistry1997
The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinatesBaker, JonJournal of Computational Chemistry1996
Combined ab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxideRauhut, GuntramJournal of Computational Chemistry1996
Comparison of the Boys and Pipek-Mezey Localizations in the Local Correlation Approach and Automatic Virtual Basis SelectionBoughton, James WhiteJournal of Computational Chemistry1993
Relative Basicities of Carboxylate Lone Pairs in Aqueous-SolutionPranata, JuliantoJournal of Computational Chemistry1993
Comparison of the Boys and Pipek-Mezey Localizations in the Local Correlation Approach and Automatic Virtual Basis SelectionPulay, PeterJournal of Computational Chemistry1993
Abinitio Evidence for the Stepwise Mechanism of the Mclafferty Rearrangement of the Butanal Radical CationLiu, RuifengJournal of Computational Chemistry1992
Abinitio Evidence for the Stepwise Mechanism of the Mclafferty Rearrangement of the Butanal Radical CationPulay, PeterJournal of Computational Chemistry1992
A Space-Saving Modification of Davidson Eigenvector AlgorithmPulay, PeterJournal of Computational Chemistry1990
On the Use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide Studies to Refine Potentials for the Empirical Force-Field CharmmSchäfer, LotharJournal of Computational Chemistry1990
Characters for Symmetric and Antisymmetric Higher Powers of Representations - Application to the Number of Anharmonic-Force Constants in Symmetrical MoleculesPulay, PeterJournal of Computational Chemistry1989
Characters for Symmetric and Antisymmetric Higher Powers of Representations - Application to the Number of Anharmonic-Force Constants in Symmetrical MoleculesZhou, XuefengJournal of Computational Chemistry1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .42. Molecular Geometries and Conformational-Analysis of MethylbutanoateEwbank, John DavidJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .47. Molecular-Structures and Intramolecular Interactions in Dimethyl Cyclohexane IsomersKlimkowski, Valentine JosephJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .45. The Effect of Electronegative Atoms on the Structures of Hydrocarbons - Abinitio Calculations on Molecules Containing Fluorine or (Carbonyl) OxygenKlimkowski, Valentine JosephJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .42. Molecular Geometries and Conformational-Analysis of MethylbutanoateKlimkowski, Valentine JosephJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .42. Molecular Geometries and Conformational-Analysis of MethylbutanoateScarsdale, J. N.Journal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .47. Molecular-Structures and Intramolecular Interactions in Dimethyl Cyclohexane IsomersSchäfer, LotharJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .45. The Effect of Electronegative Atoms on the Structures of Hydrocarbons - Abinitio Calculations on Molecules Containing Fluorine or (Carbonyl) OxygenSchäfer, LotharJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .42. Molecular Geometries and Conformational-Analysis of MethylbutanoateSchäfer, LotharJournal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .45. The Effect of Electronegative Atoms on the Structures of Hydrocarbons - Abinitio Calculations on Molecules Containing Fluorine or (Carbonyl) OxygenSiam, Khamis S.Journal of Computational Chemistry1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .35. Critical Comparison of the Abinitio and Spectroscopic Methyl-C - H-Bond Length Difference in Acetyl Compounds, Ch3c(=O)XEwbank, John DavidJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .38. Structural and Conformational Investigations of Propanoic, 2-Methylpropanoic, and Butanoic AcidEwbank, John DavidJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .30. Conformational-Analysis and Molecular-Structures of Propanal and ButanalKlimkowski, Valentine JosephJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .32. Conformational-Analysis and Molecular-Structures of Isopropyl and Ethyl Formate and Comparison with Spectroscopic DataKlimkowski, Valentine JosephJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .35. Critical Comparison of the Abinitio and Spectroscopic Methyl-C - H-Bond Length Difference in Acetyl Compounds, Ch3c(=O)XKlimkowski, Valentine JosephJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .38. Structural and Conformational Investigations of Propanoic, 2-Methylpropanoic, and Butanoic AcidKlimkowski, Valentine JosephJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .35. Critical Comparison of the Abinitio and Spectroscopic Methyl-C - H-Bond Length Difference in Acetyl Compounds, Ch3c(=O)XPulay, PeterJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .30. Conformational-Analysis and Molecular-Structures of Propanal and ButanalScarsdale, J. N.Journal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .30. Conformational-Analysis and Molecular-Structures of Propanal and ButanalSchäfer, LotharJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .32. Conformational-Analysis and Molecular-Structures of Isopropyl and Ethyl Formate and Comparison with Spectroscopic DataSchäfer, LotharJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .35. Critical Comparison of the Abinitio and Spectroscopic Methyl-C - H-Bond Length Difference in Acetyl Compounds, Ch3c(=O)XSchäfer, LotharJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .38. Structural and Conformational Investigations of Propanoic, 2-Methylpropanoic, and Butanoic AcidSchäfer, LotharJournal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .38. Structural and Conformational Investigations of Propanoic, 2-Methylpropanoic, and Butanoic AcidSiam, Khamis S.Journal of Computational Chemistry1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .25. Conformational-Analysis of Methyl Propanoate and Comparison with the Methyl-Ester of GlycineKlimkowski, Valentine JosephJournal of Computational Chemistry1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .25. Conformational-Analysis of Methyl Propanoate and Comparison with the Methyl-Ester of GlycineScarsdale, J. N.Journal of Computational Chemistry1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .25. Conformational-Analysis of Methyl Propanoate and Comparison with the Methyl-Ester of GlycineSchäfer, LotharJournal of Computational Chemistry1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .22. Structural Aspects of a Long-Chain Hydrocarbon (Normal-Nonane) and a Study of the Transferability of Electronic Effects through C - C Single BondsScarsdale, J. N.Journal of Computational Chemistry1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .17. The Molecular-Structures of Some Strained Cyclic Hydrocarbons and Estimates of Their Strain EnergiesScarsdale, J. N.Journal of Computational Chemistry1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .22. Structural Aspects of a Long-Chain Hydrocarbon (Normal-Nonane) and a Study of the Transferability of Electronic Effects through C - C Single BondsSchäfer, LotharJournal of Computational Chemistry1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .17. The Molecular-Structures of Some Strained Cyclic Hydrocarbons and Estimates of Their Strain EnergiesSchäfer, LotharJournal of Computational Chemistry1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .22. Structural Aspects of a Long-Chain Hydrocarbon (Normal-Nonane) and a Study of the Transferability of Electronic Effects through C - C Single BondsSellers, Harrell LeeJournal of Computational Chemistry1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .17. The Molecular-Structures of Some Strained Cyclic Hydrocarbons and Estimates of Their Strain EnergiesvanAlsenoy, ChristianJournal of Computational Chemistry1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .18. Conformational-Analysis and Molecular-Structure of Glycine Methyl-EsterEwbank, John DavidJournal of Computational Chemistry1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .18. Conformational-Analysis and Molecular-Structure of Glycine Methyl-EsterKlimkowski, Valentine JosephJournal of Computational Chemistry1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .18. Conformational-Analysis and Molecular-Structure of Glycine Methyl-EsterScarsdale, J. N.Journal of Computational Chemistry1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .18. Conformational-Analysis and Molecular-Structure of Glycine Methyl-EsterSchäfer, LotharJournal of Computational Chemistry1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .18. Conformational-Analysis and Molecular-Structure of Glycine Methyl-EstervanAlsenoy, ChristianJournal of Computational Chemistry1981