CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
Density functional calculations on WH6 and WF6Baker, JonJournal of Physical Chemistry1996
Comprehensive evaluation of the absorption, photophysical, energy transfer, structural, and theoretical properties of alpha-oligothiophenes with one to seven ringsBecker, Ralph S.Journal of Physical Chemistry1996
beta-carbolines .2. Rate constants of proton transfer from multiexponential decays in the lowest singlet excited state of harmine in water as a function of pHBecker, Ralph S.Journal of Physical Chemistry1996
Vibrational assignment and definite harmonic force field for porphine .2. Comparison with nonresonance Raman dataJarzecki, Andrzej ArkadiuszJournal of Physical Chemistry1996
Vibrational assignment and definite harmonic force field for porphine .1. Scaled quantum mechanical results and comparison with empirical force fieldJarzecki, Andrzej ArkadiuszJournal of Physical Chemistry1996
Vibrational assignment and definite harmonic force field for porphine .2. Comparison with nonresonance Raman dataKozlowski, Pawel M.Journal of Physical Chemistry1996
Vibrational assignment and definite harmonic force field for porphine .1. Scaled quantum mechanical results and comparison with empirical force fieldKozlowski, Pawel M.Journal of Physical Chemistry1996
Vibrational assignment and definite harmonic force field for porphine .2. Comparison with nonresonance Raman dataPulay, PeterJournal of Physical Chemistry1996
Vibrational assignment and definite harmonic force field for porphine .1. Scaled quantum mechanical results and comparison with empirical force fieldPulay, PeterJournal of Physical Chemistry1996
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitalsPulay, PeterJournal of Physical Chemistry1996
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitalsPuyear, SteveJournal of Physical Chemistry1996
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitalsRauhut, GuntramJournal of Physical Chemistry1996
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitalsWolinski, KrzysztofJournal of Physical Chemistry1996
Predictions of Protein Backbone Structural Parameters from First Principles - Systematic Comparisons of Calculated N-C(Alpha)-C' Angles with High-Resolution Protein Crystallographic ResultsCao, MingJournal of Physical Chemistry1995
Structural and Vibrational Kinetics by Time-Resolved Gas Electron-Diffraction - Stochastic Approach to Data-AnalysisEwbank, John DavidJournal of Physical Chemistry1995
Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-Diffraction .2. Selenium HexafluorideEwbank, John DavidJournal of Physical Chemistry1995
Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-Diffraction .2. Selenium HexafluorideLobastov, Vladimir A.Journal of Physical Chemistry1995
Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-Diffraction .2. Selenium HexafluorideMaggard, PaulJournal of Physical Chemistry1995
Predictions of Protein Backbone Structural Parameters from First Principles - Systematic Comparisons of Calculated N-C(Alpha)-C' Angles with High-Resolution Protein Crystallographic ResultsNewton, Susan QuinlynJournal of Physical Chemistry1995
Computational Investigations of Reactive Intermediates in the Acid-Catalyzed Proton-Exchange in FormamidePranata, JuliantoJournal of Physical Chemistry1995
Ab-Initio Study of the Base-Promoted Hydrolysis of N-MethylformamidePranata, JuliantoJournal of Physical Chemistry1995
Nature of Denaturing Agents - Monte-Carlo Simulations of Bimolecular Complexes Involving Urea and N-Methylacetamide in Aqueous-SolutionPranata, JuliantoJournal of Physical Chemistry1995
Transferable Scaling Factors for Density-Functional Derived Vibrational Force-FieldsPulay, PeterJournal of Physical Chemistry1995
Transferable Scaling Factors for Density-Functional Derived Vibrational Force-FieldsRauhut, GuntramJournal of Physical Chemistry1995
Structural and Vibrational Kinetics by Time-Resolved Gas Electron-Diffraction - Stochastic Approach to Data-AnalysisSchäfer, LotharJournal of Physical Chemistry1995
Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-Diffraction .2. Selenium HexafluorideSchäfer, LotharJournal of Physical Chemistry1995
Predictions of Protein Backbone Structural Parameters from First Principles - Systematic Comparisons of Calculated N-C(Alpha)-C' Angles with High-Resolution Protein Crystallographic ResultsSchäfer, LotharJournal of Physical Chemistry1995
Tautomeric Equilibria of 3-Hydroxypyrazole in the Gas-Phase and in Solution - a Theoretical-Study Combining Ab-Initio Quantum-Mechanics and Monte-Carlo Simulation MethodsCao, MingJournal of Physical Chemistry1994
Structural and Vibrational Kinetics by Stroboscopic Gas Electron-Diffraction - the 193-Nm Photodissociation of Cs2Ewbank, John DavidJournal of Physical Chemistry1994
Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-DiffractionEwbank, John DavidJournal of Physical Chemistry1994
Structural and Vibrational Kinetics by Stroboscopic Gas Electron-Diffraction - the 193-Nm Photodissociation of Cs2Luo, Jing Y.Journal of Physical Chemistry1994
Choice of Computational Techniques and Molecular-Models for Ab-Initio Calculations Pertaining to Solid SilicatesNewton, Susan QuinlynJournal of Physical Chemistry1994
Tautomeric Equilibria of 3-Hydroxypyrazole in the Gas-Phase and in Solution - a Theoretical-Study Combining Ab-Initio Quantum-Mechanics and Monte-Carlo Simulation MethodsPranata, JuliantoJournal of Physical Chemistry1994
Ab Initio Study of the Base-Catalyzed-Hydrolysis of Methyl FormatePranata, JuliantoJournal of Physical Chemistry1994
Choice of Computational Techniques and Molecular-Models for Ab-Initio Calculations Pertaining to Solid SilicatesSchäfer, LotharJournal of Physical Chemistry1994
Tautomeric Equilibria of 3-Hydroxypyrazole in the Gas-Phase and in Solution - a Theoretical-Study Combining Ab-Initio Quantum-Mechanics and Monte-Carlo Simulation MethodsSchäfer, LotharJournal of Physical Chemistry1994
Structural and Vibrational Kinetics by Stroboscopic Gas Electron-Diffraction - the 193-Nm Photodissociation of Cs2Schäfer, LotharJournal of Physical Chemistry1994
Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-DiffractionSchäfer, LotharJournal of Physical Chemistry1994
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesEnglish, Jeffrey T.Journal of Physical Chemistry1993
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesEwbank, John DavidJournal of Physical Chemistry1993
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesFaust, Walter L.Journal of Physical Chemistry1993
Comparison of Diffusion-Coefficients of Electroactive Species in Aqueous Fluid Electrolytes and Polyacrylate Gels - Step Generation Collection Diffusion Measurements and Operation of Electrochemical DevicesFritsch, IngridJournal of Physical Chemistry1993
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesLiu, RuifengJournal of Physical Chemistry1993
Ab initio study on the structure of dinitrogen tetroxide: is there a D2d conformer?Liu, RuifengJournal of Physical Chemistry1993
Effect of Nondynamic Electron Correlation on the Geometries of Conjugated Pi-SystemsLiu, RuifengJournal of Physical Chemistry1993
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesLuo, Jing Y.Journal of Physical Chemistry1993
Structure and Conformation of 4,4,5,5-Tetrafluoro-1,3,2-Dithiazolidine, S-Nh-S-Cf2-Cf2 - a Gas Electron-Diffraction, X-Ray-Diffraction, and Ab-Initio StudyPulay, PeterJournal of Physical Chemistry1993
Effect of Nondynamic Electron Correlation on the Geometries of Conjugated Pi-SystemsPulay, PeterJournal of Physical Chemistry1993
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesSchäfer, LotharJournal of Physical Chemistry1993
Ab initio study on the structure of dinitrogen tetroxide: is there a D2d conformer?Zhou, XuefengJournal of Physical Chemistry1993
A Theoretical-Study on the Assignment of Fundamental Frequencies of Ortho-BenzyneLiu, RuifengJournal of Physical Chemistry1992
Abinitio Study of the Identity of the Reaction-Product between C-3 and Water in Cryogenic MatricesLiu, RuifengJournal of Physical Chemistry1992
Assignment of the Fundamental Frequencies of Para-Benzoquinone - a Scaled Quantum-Mechanical Force-Field StudyLiu, RuifengJournal of Physical Chemistry1992
Geometries, Force-Fields, and Vibrational Assignments of Dewar Benzene and Dewar PyridineLiu, RuifengJournal of Physical Chemistry1992
A Theoretical-Study on the Assignment of Fundamental Frequencies of Ortho-BenzynePulay, PeterJournal of Physical Chemistry1992
Abinitio Study of the Identity of the Reaction-Product between C-3 and Water in Cryogenic MatricesPulay, PeterJournal of Physical Chemistry1992
Assignment of the Fundamental Frequencies of Para-Benzoquinone - a Scaled Quantum-Mechanical Force-Field StudyPulay, PeterJournal of Physical Chemistry1992
Geometries, Force-Fields, and Vibrational Assignments of Dewar Benzene and Dewar PyridinePulay, PeterJournal of Physical Chemistry1992
A Theoretical-Study on the Assignment of Fundamental Frequencies of Ortho-BenzyneZhou, XuefengJournal of Physical Chemistry1992
Abinitio Study of the Identity of the Reaction-Product between C-3 and Water in Cryogenic MatricesZhou, XuefengJournal of Physical Chemistry1992
Assignment of the Fundamental Frequencies of Para-Benzoquinone - a Scaled Quantum-Mechanical Force-Field StudyZhou, XuefengJournal of Physical Chemistry1992
Geometries, Force-Fields, and Vibrational Assignments of Dewar Benzene and Dewar PyridineZhou, XuefengJournal of Physical Chemistry1992
An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization.Coffin, James MichaelJournal of Physical Chemistry1991
An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization.Pulay, PeterJournal of Physical Chemistry1991
Methods for Finding Unrestricted Hartree-Fock Solutions and Multiple SolutionsLiu, RuifengJournal of Physical Chemistry1990
Methods for Finding Unrestricted Hartree-Fock Solutions and Multiple SolutionsPulay, PeterJournal of Physical Chemistry1990
Abinitio Force-Constants and the Reassignment of the Vibrational-Spectra of All-Trans-1,3,5,7-Octatetraene and All-Cis-1,3,5,7-OctatetraeneHamilton, Tracy PaulJournal of Physical Chemistry1989
Abinitio Force-Constants and the Reassignment of the Vibrational-Spectra of All-Trans-1,3,5,7-Octatetraene and All-Cis-1,3,5,7-OctatetraenePulay, PeterJournal of Physical Chemistry1989
Ring Puckering Potential of Oxetane - Tz + Np/Mp4 (Sdq) ResultsPulay, PeterJournal of Physical Chemistry1987
Ti-205, N-14, and H-1-Nmr Studies of Thallium Salt-Solutions in Liquid MethylamineHinton, James F.Journal of Physical Chemistry1985
Ti-205, N-14, and H-1-Nmr Studies of Thallium Salt-Solutions in Liquid MethylamineMetz, Kenneth R.Journal of Physical Chemistry1985
Cndo Model of Carbon-Monoxide Chemisorbed on NickelBlyholder, George D.Journal of Physical Chemistry1975
Hydrocarbon Surface Species on CobaltBlyholder, George D.Journal of Physical Chemistry1974
Hydrocarbon Surface Species on CobaltWyatt, William VincentJournal of Physical Chemistry1974