CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
Addressing the Embeddability Problem in Transition Rate EstimationGoolsby, CurtisJournal of Physical Chemistry A2023
Addressing the Embeddability Problem in Transition Rate EstimationLosey, JamesJournal of Physical Chemistry A2023
Addressing the Embeddability Problem in Transition Rate EstimationMoradi, MahmoudJournal of Physical Chemistry A2023
Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force MatchingWang, FengJournal of Physical Chemistry A2022
Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force MatchingYuan, YingJournal of Physical Chemistry A2022
Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force MatchingZheng, DongJournal of Physical Chemistry A2022
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional TheoryNi, ZhigangJournal of Physical Chemistry A2017
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional TheoryPulay, PeterJournal of Physical Chemistry A2017
From Quantum Mechanics to Molecular Mechanics: A Tribute to Kenneth D. JordanWang, FengJournal of Physical Chemistry A2014
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. MethodologyBaker, JonJournal of Physical Chemistry A2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic AcidsBaker, JonJournal of Physical Chemistry A2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. MethodologyPulay, PeterJournal of Physical Chemistry A2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic AcidsPulay, PeterJournal of Physical Chemistry A2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. MethodologyZhang, ShumingJournal of Physical Chemistry A2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic AcidsZhang, ShumingJournal of Physical Chemistry A2010
Guided-ion beam and theoretical study of the potential energy surface for activation of methane by W+Liyanage, RohanaJournal of Physical Chemistry A2006
Parallel density functional theory energies using the Fourier transform Coulomb methodBaker, JonJournal of Physical Chemistry A2004
The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriersChuma, Anthony MwangiJournal of Physical Chemistry A2004
Parallel density functional theory energies using the Fourier transform Coulomb methodFüsti-Molnár, LászlóJournal of Physical Chemistry A2004
Parallel density functional theory energies using the Fourier transform Coulomb methodPulay, PeterJournal of Physical Chemistry A2004
The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriersPulay, PeterJournal of Physical Chemistry A2004
C-H center dot center dot center dot O hydrogen bond between N-methyl maleimide and dimethyl sulfoxide: A combined NMR and Ab initio studyHinton, James F.Journal of Physical Chemistry A2003
C-H center dot center dot center dot O hydrogen bond between N-methyl maleimide and dimethyl sulfoxide: A combined NMR and Ab initio studyPulay, PeterJournal of Physical Chemistry A2003
C-H center dot center dot center dot O hydrogen bond between N-methyl maleimide and dimethyl sulfoxide: A combined NMR and Ab initio studyWang, BingJournal of Physical Chemistry A2003
Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontroniteNewton, Susan QuinlynJournal of Physical Chemistry A2002
Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontroniteSchäfer, LotharJournal of Physical Chemistry A2002
Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontroniteYu, Ching-HsingJournal of Physical Chemistry A2002
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IBaker, JonJournal of Physical Chemistry A2001
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part ICordes, A. WallaceJournal of Physical Chemistry A2001
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IDiaz-Acosta, IrinaJournal of Physical Chemistry A2001
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IPulay, PeterJournal of Physical Chemistry A2001
Comprehensive investigation of the photophysical behavior of oligopolyfuransBecker, Ralph S.Journal of Physical Chemistry A2000
Photophysical properties of hydroxy-substituted flavothionesBecker, Ralph S.Journal of Physical Chemistry A2000
Ab initio study of the conformational dependence of the nonplanarity of the peptide groupSakon, JoshJournal of Physical Chemistry A2000
Ab initio study of the conformational dependence of the nonplanarity of the peptide groupSchäfer, LotharJournal of Physical Chemistry A2000
Ab initio study of the conformational dependence of the nonplanarity of the peptide groupYu, Ching-HsingJournal of Physical Chemistry A2000
DFT-SQM force field for nickel porphine: Intrinsic rufflingJarzecki, Andrzej ArkadiuszJournal of Physical Chemistry A1999
GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrinsKozlowski, Pawel M.Journal of Physical Chemistry A1999
DFT-SQM force field for nickel porphine: Intrinsic rufflingPulay, PeterJournal of Physical Chemistry A1999
GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrinsPulay, PeterJournal of Physical Chemistry A1999
Local geometry trends and torsional sensitivity in N-formyl-L-alanyl-L-alanine amide and the limitations of the dipeptide approximationSchäfer, LotharJournal of Physical Chemistry A1999
GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrinsWolinski, KrzysztofJournal of Physical Chemistry A1999
Local geometry trends and torsional sensitivity in N-formyl-L-alanyl-L-alanine amide and the limitations of the dipeptide approximationYu, Ching-HsingJournal of Physical Chemistry A1999
Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fieldsBaker, JonJournal of Physical Chemistry A1998
Manifestation of chaotic nuclear dynamics of highly excited polyatomic molecules in time-resolved electron diffraction dataEwbank, John DavidJournal of Physical Chemistry A1998
Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fieldsJarzecki, Andrzej ArkadiuszJournal of Physical Chemistry A1998
Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fieldsPulay, PeterJournal of Physical Chemistry A1998
Manifestation of chaotic nuclear dynamics of highly excited polyatomic molecules in time-resolved electron diffraction dataSchäfer, LotharJournal of Physical Chemistry A1998
Ab initio geometry determinations of proteins. 1. CrambinSchäfer, LotharJournal of Physical Chemistry A1998
Ab initio geometry determinations of proteins. 1. CrambinYu, Ching-HsingJournal of Physical Chemistry A1998