CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
Molecular structure heterogeneity of gramicidin analogs incorporated into SDS micelles: a NMR studyHinton, James F.Journal of Molecular Structure2002
Molecular structure heterogeneity of gramicidin analogs incorporated into SDS micelles: a NMR studyJordan, John BradleyJournal of Molecular Structure2002
Ab initio conformational analysis of N-formyl L-alanine amide including electron correlationNorman, Mya AnneJournal of Molecular Structure2001
Ab initio conformational analysis of N-formyl L-alanine amide including electron correlationSchäfer, LotharJournal of Molecular Structure2001
Ab initio conformational analysis of N-formyl L-alanine amide including electron correlationYu, Ching-HsingJournal of Molecular Structure2001
Structural and vibrational kinetics of photoexcitation processes using time resolved electron diffractionEwbank, John DavidJournal of Molecular Structure2000
Molecular dynamics simulations of the adsorption of proteins on clay mineral surfacesKulp-Newton, Susan QuinlynJournal of Molecular Structure2000
Molecular dynamics simulations of the adsorption of proteins on clay mineral surfacesNorman, Mya AnneJournal of Molecular Structure2000
Molecular dynamics simulations of the adsorption of proteins on clay mineral surfacesSchäfer, LotharJournal of Molecular Structure2000
Structural and vibrational kinetics of photoexcitation processes using time resolved electron diffractionSchäfer, LotharJournal of Molecular Structure2000
Molecular dynamics simulations of the adsorption of proteins on clay mineral surfacesYu, Ching-HsingJournal of Molecular Structure2000
Some general aspects of torsional sensitivity and the GG-effectSchäfer, LotharJournal of Molecular Structure1999
Some general aspects of torsional sensitivity and the GG-effectYu, Ching-HsingJournal of Molecular Structure1999
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay mineralsKulp-Newton, Susan QuinlynJournal of Molecular Structure1998
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay mineralsSchäfer, LotharJournal of Molecular Structure1998
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay mineralsYu, Ching-HsingJournal of Molecular Structure1998
Conformational geometry functions: additivity and cooperative effectsCao, MingJournal of Molecular Structure1997
Phi/Psi-Torsional dependence of peptide backbone bond-lengths and bond-angles: Comparison of crystallographic and calculated parametersCao, MingJournal of Molecular Structure1997
Conformational geometry functions: additivity and cooperative effectsKulp-Newton, Susan QuinlynJournal of Molecular Structure1997
Phi/Psi-Torsional dependence of peptide backbone bond-lengths and bond-angles: Comparison of crystallographic and calculated parametersKulp-Newton, Susan QuinlynJournal of Molecular Structure1997
Conformational geometry functions: additivity and cooperative effectsSchäfer, LotharJournal of Molecular Structure1997
Phi/Psi-Torsional dependence of peptide backbone bond-lengths and bond-angles: Comparison of crystallographic and calculated parametersSchäfer, LotharJournal of Molecular Structure1997
Phi/Psi-Torsional dependence of peptide backbone bond-lengths and bond-angles: Comparison of crystallographic and calculated parametersYu, Ching-HsingJournal of Molecular Structure1997
Statistical formalism for analysis of gas electron diffraction intensities of Boltzmann vibrational distributionsEwbank, John DavidJournal of Molecular Structure1996
Structural kinetics by time-resolved gas electron diffraction: Coherent nuclear dynamics in laser excited spatially anisotropic molecular ensemblesEwbank, John DavidJournal of Molecular Structure1996
Statistical formalism for analysis of gas electron diffraction intensities of Boltzmann vibrational distributionsLobastov, Vladimir A.Journal of Molecular Structure1996
Statistical formalism for analysis of gas electron diffraction intensities of Boltzmann vibrational distributionsSchäfer, LotharJournal of Molecular Structure1996
Structural kinetics by time-resolved gas electron diffraction: Coherent nuclear dynamics in laser excited spatially anisotropic molecular ensemblesSchäfer, LotharJournal of Molecular Structure1996
On the importance of full geometry optimization in correlation-level ab initio molecular conformational analysesSchäfer, LotharJournal of Molecular Structure1996
Possibilities and Limitations of Ab-Initio Calculation of Vibrational-SpectraPulay, PeterJournal of Molecular Structure1995
Theoretical Structure Investigations of N-Acetyl-L-Proline AmideSchäfer, LotharJournal of Molecular Structure1995
Structural Kinetics by Stroboscopic Gas Electron-Diffraction .2. Time-Dependent Molecular Intensities of Predissociation ProcessesEwbank, John DavidJournal of Molecular Structure1994
Structural Kinetics by Stroboscopic Gas Electron-Diffraction .1. Time-Dependent Molecular Intensities of Dissociative StatesEwbank, John DavidJournal of Molecular Structure1994
Structural Kinetics by Stroboscopic Gas Electron-Diffraction .2. Time-Dependent Molecular Intensities of Predissociation ProcessesSchäfer, LotharJournal of Molecular Structure1994
Structural Kinetics by Stroboscopic Gas Electron-Diffraction .1. Time-Dependent Molecular Intensities of Dissociative StatesSchäfer, LotharJournal of Molecular Structure1994
The Stroboscopic Gas Electron-Diffraction Method for Investigation of Time-Resolved Structural Kinetics in Photoexcitation ProcessesEwbank, John DavidJournal of Molecular Structure1993
Structural and Conformational-Analysis of N-Chloro-N-Ethylethanamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational Spectroscopy.Kulp-Newton, Susan QuinlynJournal of Molecular Structure1993
Structural and Conformational-Analysis of N-Chloro-N-Ethylethanamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational Spectroscopy.Schäfer, LotharJournal of Molecular Structure1993
The Stroboscopic Gas Electron-Diffraction Method for Investigation of Time-Resolved Structural Kinetics in Photoexcitation ProcessesSchäfer, LotharJournal of Molecular Structure1993
Structural Study and Conformational-Analysis of T-Butyl Ethyl Ether by Gas Electron-Diffraction, Ab-Initio Calculations and Vibrational SpectroscopySchäfer, LotharJournal of Molecular Structure1993
Structural Investigation of Tert-Butylethylamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational Spectroscopy.Ewbank, John DavidJournal of Molecular Structure1991
Structural Investigation of Tert-Butylethylamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational Spectroscopy.Schäfer, LotharJournal of Molecular Structure1991
Molecular-Structure and Conformation of Diisopropyl Sulfide in the Vapor-Phase - Reinvestigation by Molecular-Orbital Constrained Electron-DiffractionEwbank, John DavidJournal of Molecular Structure1990
Molecular-Orbital Constrained Electron-Diffraction Study of Tert-Butylmethyl Ether and Tert-ButylamineEwbank, John DavidJournal of Molecular Structure1990
Investigation of the Molecular-Structure of Catechol by Combined Microwave Spectroscopy and Abinitio Calculations.Kulp-Newton, Susan QuinlynJournal of Molecular Structure1990
Investigation of the Molecular-Structure of Catechol by Combined Microwave Spectroscopy and Abinitio Calculations.Schäfer, LotharJournal of Molecular Structure1990
Molecular-Structure and Conformation of Diisopropyl Sulfide in the Vapor-Phase - Reinvestigation by Molecular-Orbital Constrained Electron-DiffractionSchäfer, LotharJournal of Molecular Structure1990
Molecular-Orbital Constrained Electron-Diffraction Study of Tert-Butylmethyl Ether and Tert-ButylamineSchäfer, LotharJournal of Molecular Structure1990
Investigation of the Molecular-Structure of Catechol by Combined Microwave Spectroscopy and Abinitio Calculations.Siam, Khamis S.Journal of Molecular Structure1990
Molecular-Orbital Constrained Electron-Diffraction Study of Tert-Butylmethyl Ether and Tert-ButylamineSiam, Khamis S.Journal of Molecular Structure1990
Additional Evidence Concerning the Conformational Equilibrium of 2-Amino-Ethanethiol from the Microwave-Spectrum of the Nd2-Sd Trideuterated Species and Abinitio Calculations.Ewbank, John DavidJournal of Molecular Structure1989
Molecular-Structure of Trans-Methylchlorovinyl Sulfone - a Molecular-Orbital Constrained Electron-Diffraction Reinvestigation - Evidence for Intramolecular Hydrogen-BondingSchäfer, LotharJournal of Molecular Structure1989
Additional Evidence Concerning the Conformational Equilibrium of 2-Amino-Ethanethiol from the Microwave-Spectrum of the Nd2-Sd Trideuterated Species and Abinitio Calculations.Schäfer, LotharJournal of Molecular Structure1989
Crystal-Structures of 4,4'-Dimethoxydithiophene and Comparison with Quantum-Mechanical CalculationsSchäfer, LotharJournal of Molecular Structure1989
Molecular-Structure of Trans-Methylchlorovinyl Sulfone - a Molecular-Orbital Constrained Electron-Diffraction Reinvestigation - Evidence for Intramolecular Hydrogen-BondingSiam, Khamis S.Journal of Molecular Structure1989
Additional Evidence Concerning the Conformational Equilibrium of 2-Amino-Ethanethiol from the Microwave-Spectrum of the Nd2-Sd Trideuterated Species and Abinitio Calculations.Siam, Khamis S.Journal of Molecular Structure1989
Crystal-Structures of 4,4'-Dimethoxydithiophene and Comparison with Quantum-Mechanical CalculationsSiam, Khamis S.Journal of Molecular Structure1989
Crystal-Structures of 4,4'-Dimethoxydithiophene and Comparison with Quantum-Mechanical CalculationsWolinski, KrzysztofJournal of Molecular Structure1989
The Structures, Dipole-Moments and Relative Energy of the Conformers of Cyclobutyl Acetylene by Microwave and Abinitio Methods.Schäfer, LotharJournal of Molecular Structure1988
The Structures, Dipole-Moments and Relative Energy of the Conformers of Cyclobutyl Acetylene by Microwave and Abinitio Methods.Siam, Khamis S.Journal of Molecular Structure1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .59. Quantitative Predictions of Structure Conformation Relations in Isobutyl and Neopentyl Alcohol from Ethanol and PropanolEwbank, John DavidJournal of Molecular Structure1987
Conformational-Analysis of the Methyl-Ester of Alanine by Gas Electron-Diffraction and Abinitio Geometry Optimization.Ewbank, John DavidJournal of Molecular Structure1987
Interpretation of the Microwave-Spectrum of 2-Methoxy Ethylamine Using Its Abinitio Structures.Ewbank, John DavidJournal of Molecular Structure1987
Conformational-Analysis of the Methyl-Ester of Alanine by Gas Electron-Diffraction and Abinitio Geometry Optimization.Klimkowski, Valentine JosephJournal of Molecular Structure1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .59. Quantitative Predictions of Structure Conformation Relations in Isobutyl and Neopentyl Alcohol from Ethanol and PropanolSchäfer, LotharJournal of Molecular Structure1987
Conformational-Analysis of the Methyl-Ester of Alanine by Gas Electron-Diffraction and Abinitio Geometry Optimization.Schäfer, LotharJournal of Molecular Structure1987
A Combined Abinitio and Gas Electron-Diffraction Study of the Molecular-Structure of 1,1-Dicyanocyclobutane.Schäfer, LotharJournal of Molecular Structure1987
Interpretation of the Microwave-Spectrum of 2-Methoxy Ethylamine Using Its Abinitio Structures.Schäfer, LotharJournal of Molecular Structure1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .59. Quantitative Predictions of Structure Conformation Relations in Isobutyl and Neopentyl Alcohol from Ethanol and PropanolSiam, Khamis S.Journal of Molecular Structure1987
Conformational-Analysis of the Methyl-Ester of Alanine by Gas Electron-Diffraction and Abinitio Geometry Optimization.Siam, Khamis S.Journal of Molecular Structure1987
A Combined Abinitio and Gas Electron-Diffraction Study of the Molecular-Structure of 1,1-Dicyanocyclobutane.Siam, Khamis S.Journal of Molecular Structure1987
Interpretation of the Microwave-Spectrum of 2-Methoxy Ethylamine Using Its Abinitio Structures.Siam, Khamis S.Journal of Molecular Structure1987
The Molecular-Structures of Cis-1,2-Dichloroethene and Trans-1,2-Dichloroethene - a Real-Time Gas Electron-Diffraction and Abinitio Study.Ewbank, John DavidJournal of Molecular Structure1986
The Molecular-Structures of Cis-1,2-Dichloroethene and Trans-1,2-Dichloroethene - a Real-Time Gas Electron-Diffraction and Abinitio Study.Monts, David L.Journal of Molecular Structure1986
The Molecular-Structures of Cis-1,2-Dichloroethene and Trans-1,2-Dichloroethene - a Real-Time Gas Electron-Diffraction and Abinitio Study.Paul, David W.Journal of Molecular Structure1986
Quantum Chemical Calculation of Force-Constants and Vibrational-SpectraPulay, PeterJournal of Molecular Structure1986
The Molecular-Structures of Cis-1,2-Dichloroethene and Trans-1,2-Dichloroethene - a Real-Time Gas Electron-Diffraction and Abinitio Study.Schäfer, LotharJournal of Molecular Structure1986
The Molecular-Structures of Cis-1,2-Dichloroethene and Trans-1,2-Dichloroethene - a Real-Time Gas Electron-Diffraction and Abinitio Study.Siam, Khamis S.Journal of Molecular Structure1986
The Molecular-Orbital Constrained Electron-Diffraction (Moced) Structural Model of Quadricyclane Determined by Electron-Diffraction Combined with Abinitio Calculations of Potential and Geometrical Parameters.Schäfer, LotharJournal of Molecular Structure1985
Ch Bond Length Variations Due to the Intramolecular Environment - a Comparison of the Results Obtained by the Method of Isolated Ch Stretching Frequencies and by Abinitio Gradient Calculations.Schäfer, LotharJournal of Molecular Structure1984
The Abinitio Gradient Revolution in Structural Chemistry - the Importance of Local Molecular Geometries and the Efficacy of Joint Quantum-Mechanical and Experimental Procedures.Schäfer, LotharJournal of Molecular Structure1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .5. Conformational-Analysis of Keto-Acetone and Enol-AcetoneBowers, Peter EdwardJournal of Molecular Structure1980
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .5. Conformational-Analysis of Keto-Acetone and Enol-AcetoneSchäfer, LotharJournal of Molecular Structure1980
Molecular-Orbital Constrained Gas Electron-Diffraction Studies .1. Internal-Rotation in 3-ChlorobenzaldehydeAskari, MassoudJournal of Molecular Structure1979
Molecular-Orbital Constrained Gas Electron-Diffraction Studies .1. Internal-Rotation in 3-ChlorobenzaldehydeChiu, Ning-ShihJournal of Molecular Structure1979
Molecular-Orbital Constrained Gas Electron-Diffraction Studies .1. Internal-Rotation in 3-ChlorobenzaldehydeEwbank, John DavidJournal of Molecular Structure1979
Abinitio Equilibrium Geometry and Conformational-Analysis of Acetamide.Klimkowski, Valentine JosephJournal of Molecular Structure1979
Molecular-Orbital Constrained Gas Electron-Diffraction Studies .1. Internal-Rotation in 3-ChlorobenzaldehydeSchäfer, LotharJournal of Molecular Structure1979
Practical Method for Calculating Approximate Mean Amplitudes of Vibration without Refined Force-FieldsSchäfer, LotharJournal of Molecular Structure1979
Abinitio Equilibrium Geometry and Conformational-Analysis of Acetamide.Schäfer, LotharJournal of Molecular Structure1979
Practical Method for Calculating Approximate Mean Amplitudes of Vibration without Refined Force-FieldsSellers, Harrell LeeJournal of Molecular Structure1979
Abinitio Equilibrium Geometry and Conformational-Analysis of Acetamide.Sellers, Harrell LeeJournal of Molecular Structure1979
Treatment of Torsional Coordinates in Vibrational AnalysesSims, Leslie B.Journal of Molecular Structure1979
Conformational Behavior of 1,1,10-Trimethyl-Trans-2-Decalone - Additional Test of Combined Molecular Mechanics and Ab-Initio ProceduresAskari, MassoudJournal of Molecular Structure1978
Conformational Behavior of 1,1,10-Trimethyl-Trans-2-Decalone - Additional Test of Combined Molecular Mechanics and Ab-Initio ProceduresChiu, Ning-ShihJournal of Molecular Structure1978
Conformational Behavior of 1,1,10-Trimethyl-Trans-2-Decalone - Additional Test of Combined Molecular Mechanics and Ab-Initio ProceduresSchäfer, LotharJournal of Molecular Structure1978
Comment and Evaluation Concerning Some Partial-Wave Electron-Scattering Factors Frequently Used in Gas Electron-DiffractionSchäfer, LotharJournal of Molecular Structure1978
Comment and Evaluation Concerning Some Partial-Wave Electron-Scattering Factors Frequently Used in Gas Electron-DiffractionSellers, Harrell LeeJournal of Molecular Structure1978
Combined ab initio, electron diffraction, molecular mechanics and vibrational investigations of 1,1 -dimethyl-trans-2-decalone.Askari, MassoudJournal of Molecular Structure1977
Vibrational Analyses Employing Cartesian CoordinatesLewis, David E.Journal of Molecular Structure1977
Combined ab initio, electron diffraction, molecular mechanics and vibrational investigations of 1,1 -dimethyl-trans-2-decalone.Schubert, WolfgangJournal of Molecular Structure1977
Combined ab initio, electron diffraction, molecular mechanics and vibrational investigations of 1,1 -dimethyl-trans-2-decalone.Schäfer, LotharJournal of Molecular Structure1977
Vibrational Analyses Employing Cartesian CoordinatesSchäfer, LotharJournal of Molecular Structure1977
Vibrational Analyses Employing Cartesian CoordinatesSellers, Harrell LeeJournal of Molecular Structure1977
Vibrational Analyses Employing Cartesian CoordinatesSims, Leslie B.Journal of Molecular Structure1977
Combined Vibrational, Conformational and Electron-Diffraction Studies of 2,2,6-TrimethylcyclohexanoneAskari, MassoudJournal of Molecular Structure1976
Combined Vibrational, Conformational and Electron-Diffraction Studies of 10-Methyl-Trans-2-DecaloneAskari, MassoudJournal of Molecular Structure1976
Electron-Diffraction Study of Hydrogen Isotope-Effects in CyclohexaneEwbank, John DavidJournal of Molecular Structure1976
Electron-Diffraction Study of Hydrogen Isotope-Effects in CyclohexaneKirsch, G.Journal of Molecular Structure1976
Combined Vibrational, Conformational and Electron-Diffraction Studies of 10-Methyl-Trans-2-DecaloneSchubert, WolfgangJournal of Molecular Structure1976
Combined Vibrational, Conformational and Electron-Diffraction Studies of 2,2,6-TrimethylcyclohexanoneSchäfer, LotharJournal of Molecular Structure1976
Electron-Diffraction Study of Hydrogen Isotope-Effects in CyclohexaneSchäfer, LotharJournal of Molecular Structure1976
Combined Vibrational, Conformational and Electron-Diffraction Studies of 10-Methyl-Trans-2-DecaloneSchäfer, LotharJournal of Molecular Structure1976
Combined Vibrational, Conformational Energy and Electron-Diffraction Studies of Trans-2-DecaloneSchubert, WolfgangJournal of Molecular Structure1974
Effect of Molecular-Structure on Superposition of Normal Modes of VibrationSchäfer, LotharJournal of Molecular Structure1974
Combined Vibrational, Conformational Energy and Electron-Diffraction Studies of Trans-2-DecaloneSchäfer, LotharJournal of Molecular Structure1974
Combined Electron-Diffraction, Conformational Energy and Vibrational Investigations of Cis-1,4-DitertiarybutylcyclohexaneSchubert, WolfgangJournal of Molecular Structure1973
Combined Electron-Diffraction, Conformational Energy and Vibrational Investigations of Cis-1,4-DitertiarybutylcyclohexaneSchäfer, LotharJournal of Molecular Structure1973
Combined Electron-Diffraction, Conformational Energy and Vibrational Investigations of Cis-1,4-DitertiarybutylcyclohexaneSouthern, James FountJournal of Molecular Structure1973
Symmetry Coordinates, Harmonic Force Field, and Mean Amplitudes for Light and Heavy FerroceneSchäfer, LotharJournal of Molecular Structure1972