CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
A scaled quantum mechanical reinvestigation of the vibrational spectrum of tolueneBaker, JonJournal of Molecular Structure-Theochem2008
Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb methodFüsti-Molnár, LászlóJournal of Molecular Structure-Theochem2003
Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb methodPulay, PeterJournal of Molecular Structure-Theochem2003
Large scale Hartree-Fock calculations. Compression of two-electron integrals and their indicesMitin, Alexander V.Journal of Molecular Structure-Theochem2002
Ab initio structural trends and torsional sensitivity in n-hexane and comparisons with crystallographic structural resultsSchäfer, LotharJournal of Molecular Structure-Theochem2000
Ab initio structural trends and torsional sensitivity in n-hexane and comparisons with crystallographic structural resultsYu, Ching-HsingJournal of Molecular Structure-Theochem2000
Regio- and stereoselectivity in the Diels-Alder reaction of vinylallenes with acrolein: an ab initio studyPranata, JuliantoJournal of Molecular Structure-Theochem1999
Regio- and stereoselectivity in the Diels-Alder reaction of vinylallenes with acrolein: an ab initio studyWright, Jeffery B.Journal of Molecular Structure-Theochem1999
Reaction pathways for proton exchange between protonated formamide and waterKamitakahara, AtsushiJournal of Molecular Structure-Theochem1998
Reaction pathways for proton exchange between protonated formamide and waterPranata, JuliantoJournal of Molecular Structure-Theochem1998
An MP2 and density functional study of the oxides of nitrogenBaker, JonJournal of Molecular Structure-Theochem1997
Ab initio investigation of conformation-transmission effects in 4,4-dimethylandrostan-3-oneNewton, Susan QuinlynJournal of Molecular Structure-Theochem1997
Ab initio investigation of conformation-transmission effects in 4,4-dimethylandrostan-3-oneSchäfer, LotharJournal of Molecular Structure-Theochem1997
Conformational and tautomeric equilibria of formohydroxamic acid in the gas phase and in aqueous solutionPranata, JuliantoJournal of Molecular Structure-Theochem1996
Molecular-Orbital Constrained Gas Electron-Diffraction Study of N-Acetyl N'-Methyl Alanine AmideBin Drees, Ibrahim SaadJournal of Molecular Structure-Theochem1995
Predictions of Protein Backbone Bond Distances and Angles from First PrinciplesCao, MingJournal of Molecular Structure-Theochem1995
Ab-Initio Conformational-Analysis of Alanine.Cao, MingJournal of Molecular Structure-Theochem1995
Molecular-Orbital Constrained Gas Electron-Diffraction Study of N-Acetyl N'-Methyl Alanine AmideEwbank, John DavidJournal of Molecular Structure-Theochem1995
Reexamination of the Conformations of Dimethyl-Phosphate Anion in Water.Kamitakahara, AtsushiJournal of Molecular Structure-Theochem1995
Ab-Initio Conformational-Analysis of Alanine.Newton, Susan QuinlynJournal of Molecular Structure-Theochem1995
Reexamination of the Conformations of Dimethyl-Phosphate Anion in Water.Pranata, JuliantoJournal of Molecular Structure-Theochem1995
Ab-Initio Conformational-Analysis of Alanine.Pranata, JuliantoJournal of Molecular Structure-Theochem1995
A New Grid-Based Method for the Direct Computation of Excited Molecular Vibrational-States - Test Application to FormaldehydePulay, PeterJournal of Molecular Structure-Theochem1995
Molecular-Orbital Constrained Gas Electron-Diffraction Study of N-Acetyl N'-Methyl Alanine AmideSchäfer, LotharJournal of Molecular Structure-Theochem1995
Predictions of Protein Backbone Bond Distances and Angles from First PrinciplesSchäfer, LotharJournal of Molecular Structure-Theochem1995
Ab-Initio Conformational-Analysis of Alanine.Schäfer, LotharJournal of Molecular Structure-Theochem1995
An Investigation into Intramolecular Hydrogen-Bonding - Impact of Basis-Set and Electron Correlation on the Ab-Initio Conformational-Analysis of 1,2-Ethanediol and 1,2,3-PropanetriolCao, MingJournal of Molecular Structure-Theochem1994
Investigation of Electron Correlation-Effects on Molecular GeometriesCao, MingJournal of Molecular Structure-Theochem1994
Basis-Set Influence in Ab-Initio Calculations - the Case of 2-Aminoethanol and N-Formylproline AmideCao, MingJournal of Molecular Structure-Theochem1994
Investigation of Electron Correlation-Effects on Molecular GeometriesNewton, Susan QuinlynJournal of Molecular Structure-Theochem1994
An Investigation into Intramolecular Hydrogen-Bonding - Impact of Basis-Set and Electron Correlation on the Ab-Initio Conformational-Analysis of 1,2-Ethanediol and 1,2,3-PropanetriolSchäfer, LotharJournal of Molecular Structure-Theochem1994
Investigation of Electron Correlation-Effects on Molecular GeometriesSchäfer, LotharJournal of Molecular Structure-Theochem1994
Basis-Set Influence in Ab-Initio Calculations - the Case of 2-Aminoethanol and N-Formylproline AmideSchäfer, LotharJournal of Molecular Structure-Theochem1994
Conformational-Analysis and Structural Study by Ab-Initio Gradient Geometry Optimizations of the Model Tripeptide N-Formyl L-Alanyl L-Alanine AmideCao, MingJournal of Molecular Structure-Theochem1993
Electron Correlation-Effects in Aliphatic Nonbonded Interactions - Comparison of N-Alkane Mp2 and Hf GeometriesCao, MingJournal of Molecular Structure-Theochem1993
Characteristic Aspects of Gg Sequences and the Importance of Constitutional Properties for Conformational EntropiesCao, MingJournal of Molecular Structure-Theochem1993
An ab initio study on the structure of cyanuric fluorideLiu, RuifengJournal of Molecular Structure-Theochem1993
Geometry Optimization, Energetics and Solvation Studies on 4-Membered and 5-Membered Cyclic and Disulfide-Bridged Peptides, Using the Programs Quanta-3.3 and Charmm-22Newton, Susan QuinlynJournal of Molecular Structure-Theochem1993
Electron Correlation-Effects in Aliphatic Nonbonded Interactions - Comparison of N-Alkane Mp2 and Hf GeometriesNewton, Susan QuinlynJournal of Molecular Structure-Theochem1993
Special Issue - Selected Topics in Biomolecular Modeling - PrefaceSchäfer, LotharJournal of Molecular Structure-Theochem1993
Geometry Optimization, Energetics and Solvation Studies on 4-Membered and 5-Membered Cyclic and Disulfide-Bridged Peptides, Using the Programs Quanta-3.3 and Charmm-22Schäfer, LotharJournal of Molecular Structure-Theochem1993
Conformational-Analysis and Structural Study by Ab-Initio Gradient Geometry Optimizations of the Model Tripeptide N-Formyl L-Alanyl L-Alanine AmideSchäfer, LotharJournal of Molecular Structure-Theochem1993
Electron Correlation-Effects in Aliphatic Nonbonded Interactions - Comparison of N-Alkane Mp2 and Hf GeometriesSchäfer, LotharJournal of Molecular Structure-Theochem1993
Characteristic Aspects of Gg Sequences and the Importance of Constitutional Properties for Conformational EntropiesSchäfer, LotharJournal of Molecular Structure-Theochem1993
Conformational-Analysis and Structural Study by Ab-Initio Gradient Geometry Optimizations of the Model Tripeptide N-Formyl L-Alanyl L-Alanine AmideTeppen, Brian JohnJournal of Molecular Structure-Theochem1993
An ab initio study on the structure of cyanuric fluorideZhou, XuefengJournal of Molecular Structure-Theochem1993
The Geometries of Chlorobenzenes as Obtained from Abinitio Calculations Empirically Corrected by Offset Forces.Pulay, PeterJournal of Molecular Structure-Theochem1992
Empirical Corrections of Scf Geometries with Special Examples from 4-21g CalculationsSchäfer, LotharJournal of Molecular Structure-Theochem1992
The Geometries of Chlorobenzenes as Obtained from Abinitio Calculations Empirically Corrected by Offset Forces.Zhou, XuefengJournal of Molecular Structure-Theochem1992
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Coffin, James MichaelJournal of Molecular Structure-Theochem1991
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Ewbank, John DavidJournal of Molecular Structure-Theochem1991
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Newton, Susan QuinlynJournal of Molecular Structure-Theochem1991
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .73. Structure-Conformation Relations in Some Substituted Ethane Derivatives.Newton, Susan QuinlynJournal of Molecular Structure-Theochem1991
The Case of Glycine Continued - Some Contradictory Scf ResultsNewton, Susan QuinlynJournal of Molecular Structure-Theochem1991
On the Use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide and Oligopeptide Studies in Empirical Peptide Modeling.Newton, Susan QuinlynJournal of Molecular Structure-Theochem1991
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Schäfer, LotharJournal of Molecular Structure-Theochem1991
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .73. Structure-Conformation Relations in Some Substituted Ethane Derivatives.Schäfer, LotharJournal of Molecular Structure-Theochem1991
The Case of Glycine Continued - Some Contradictory Scf ResultsSchäfer, LotharJournal of Molecular Structure-Theochem1991
On the Use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide and Oligopeptide Studies in Empirical Peptide Modeling.Schäfer, LotharJournal of Molecular Structure-Theochem1991
The Mutation of Chemistry - the Rising Importance of Ab-Initio Computational Techniques in Chemical-ResearchSchäfer, LotharJournal of Molecular Structure-Theochem1991
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Siam, Khamis S.Journal of Molecular Structure-Theochem1991
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .73. Structure-Conformation Relations in Some Substituted Ethane Derivatives.Siam, Khamis S.Journal of Molecular Structure-Theochem1991
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .69. Conformational-Analysis and Structural Study of Cysteine.Ewbank, John DavidJournal of Molecular Structure-Theochem1990
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .68. Structural Trends in Some Substituted Nitriles and Acetylenes.Ewbank, John DavidJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment. Part 71. Conformational analysis and structural study of valine and threonineKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .69. Conformational-Analysis and Structural Study of Cysteine.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment. Part 71. Conformational analysis and structural study of valine and threonineKulp-Newton, Susan Q.Journal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment. Part 71. Conformational analysis and structural study of valine and threonineSchäfer, LotharJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .72. Structural Study of 1,4-Diazabicyclo[2.2.2]Octane and the Empirical Correction of 4-21g C-N Bond Lengths.Schäfer, LotharJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .69. Conformational-Analysis and Structural Study of Cysteine.Schäfer, LotharJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .67. The 4-21g Optimized Structure of a Novel Cage Dimer, C22h24, and Comparison with Its Crystal-Structure.Schäfer, LotharJournal of Molecular Structure-Theochem1990
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .68. Structural Trends in Some Substituted Nitriles and Acetylenes.Schäfer, LotharJournal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment. Part 71. Conformational analysis and structural study of valine and threonineSiam, Khamis S.Journal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .72. Structural Study of 1,4-Diazabicyclo[2.2.2]Octane and the Empirical Correction of 4-21g C-N Bond Lengths.Siam, Khamis S.Journal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .69. Conformational-Analysis and Structural Study of Cysteine.Siam, Khamis S.Journal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .67. The 4-21g Optimized Structure of a Novel Cage Dimer, C22h24, and Comparison with Its Crystal-Structure.Siam, Khamis S.Journal of Molecular Structure-Theochem1990
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .68. Structural Trends in Some Substituted Nitriles and Acetylenes.Siam, Khamis S.Journal of Molecular Structure-Theochem1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .70. On the Additivity Principle in Structure Conformation Relations - Quantitative Predictions of Some Conformational Structural Trends in Aliphatic-Ketones from Acetone and ButanoEwbank, John DavidJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .66. Quantitative Predictions of Some Structure - Conformation Relations in Branched Hydrocarbons from Component Standard Geometry Functions.Ewbank, John DavidJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .65. Abinitio Molecular-Structures of Glyoxylic, Pyruvic, and Propiolic Acid, and Comparison with Microwave Data.Ewbank, John DavidJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .64. Conformational-Analysis and Local Geometry Maps of the Model Dipeptide N-Acetyl N'-Methyl Serine Amide.Ewbank, John DavidJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .64. Conformational-Analysis and Local Geometry Maps of the Model Dipeptide N-Acetyl N'-Methyl Serine Amide.Kulp, Susan Q.Journal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .70. On the Additivity Principle in Structure Conformation Relations - Quantitative Predictions of Some Conformational Structural Trends in Aliphatic-Ketones from Acetone and ButanoSchäfer, LotharJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .66. Quantitative Predictions of Some Structure - Conformation Relations in Branched Hydrocarbons from Component Standard Geometry Functions.Schäfer, LotharJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .65. Abinitio Molecular-Structures of Glyoxylic, Pyruvic, and Propiolic Acid, and Comparison with Microwave Data.Schäfer, LotharJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .64. Conformational-Analysis and Local Geometry Maps of the Model Dipeptide N-Acetyl N'-Methyl Serine Amide.Schäfer, LotharJournal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .70. On the Additivity Principle in Structure Conformation Relations - Quantitative Predictions of Some Conformational Structural Trends in Aliphatic-Ketones from Acetone and ButanoSiam, Khamis S.Journal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .66. Quantitative Predictions of Some Structure - Conformation Relations in Branched Hydrocarbons from Component Standard Geometry Functions.Siam, Khamis S.Journal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .65. Abinitio Molecular-Structures of Glyoxylic, Pyruvic, and Propiolic Acid, and Comparison with Microwave Data.Siam, Khamis S.Journal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .64. Conformational-Analysis and Local Geometry Maps of the Model Dipeptide N-Acetyl N'-Methyl Serine Amide.Siam, Khamis S.Journal of Molecular Structure-Theochem1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .63. Conformational-Analysis and Structural Study of SerineEwbank, John DavidJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .60. Comparison of the Molecular-Structures of Some Axial and Equatorial Monosubstituted Cyclohexanes.Ewbank, John DavidJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .61. Abinitio Conformational-Analysis and Geometry Optimization of Cyclooctane and Comparison with Molecular Mechanics Results.Ewbank, John DavidJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .63. Conformational-Analysis and Structural Study of SerineKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .63. Conformational-Analysis and Structural Study of SerineKulp, Susan Q.Journal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .63. Conformational-Analysis and Structural Study of SerineSchäfer, LotharJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .62. The 4-21g Optimized Structure of the Steroid, 4,4-Dimethylandrostan-3-OneSchäfer, LotharJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .60. Comparison of the Molecular-Structures of Some Axial and Equatorial Monosubstituted Cyclohexanes.Schäfer, LotharJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .61. Abinitio Conformational-Analysis and Geometry Optimization of Cyclooctane and Comparison with Molecular Mechanics Results.Schäfer, LotharJournal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .63. Conformational-Analysis and Structural Study of SerineSiam, Khamis S.Journal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .62. The 4-21g Optimized Structure of the Steroid, 4,4-Dimethylandrostan-3-OneSiam, Khamis S.Journal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .60. Comparison of the Molecular-Structures of Some Axial and Equatorial Monosubstituted Cyclohexanes.Siam, Khamis S.Journal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .61. Abinitio Conformational-Analysis and Geometry Optimization of Cyclooctane and Comparison with Molecular Mechanics Results.Siam, Khamis S.Journal of Molecular Structure-Theochem1988
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .56. A Critical Comparison of the Abinitio Geometry and Zero-Point-Average Structure of Bicyclo(3.1.0)Hexane.Ewbank, John DavidJournal of Molecular Structure-Theochem1987
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amideEwbank, John DavidJournal of Molecular Structure-Theochem1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .58. Comparison of the molecular structures of some di-tert-butyl compounds of the type (Me3C)2X.Ewbank, John DavidJournal of Molecular Structure-Theochem1987
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amideKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1987
Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatrienePulay, PeterJournal of Molecular Structure-Theochem1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .56. A Critical Comparison of the Abinitio Geometry and Zero-Point-Average Structure of Bicyclo(3.1.0)Hexane.Schäfer, LotharJournal of Molecular Structure-Theochem1987
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amideSchäfer, LotharJournal of Molecular Structure-Theochem1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .58. Comparison of the molecular structures of some di-tert-butyl compounds of the type (Me3C)2X.Schäfer, LotharJournal of Molecular Structure-Theochem1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .56. A Critical Comparison of the Abinitio Geometry and Zero-Point-Average Structure of Bicyclo(3.1.0)Hexane.Siam, Khamis S.Journal of Molecular Structure-Theochem1987
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amideSiam, Khamis S.Journal of Molecular Structure-Theochem1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .58. Comparison of the molecular structures of some di-tert-butyl compounds of the type (Me3C)2X.Siam, Khamis S.Journal of Molecular Structure-Theochem1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .49. Conformational-Analysis and Molecular-Structures of Ethylenediamine and Aminoethanol.Ewbank, John DavidJournal of Molecular Structure-Theochem1986
Predictions of Relative Structural Trends from Abinitio Derived Standard Geometry Functions.Ewbank, John DavidJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .53. A Simple Procedure for Quantitative Predictions of the C-C Framework Bond Distances and Angles in Normal-Hydrocarbons.Ewbank, John DavidJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .50. Standard Geometry Functions for Ethanol, Ethylamine, Propanol and Propylamine.Ewbank, John DavidJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Studies Not Easily Amenable to Experiment .51. Conformational-Analysis and Molecular-Structures of Methoxyacetic AcidEwbank, John DavidJournal of Molecular Structure-Theochem1986
Comparison of the electron diffraction and ab initio structures of neopentane and di-tert-butyl methaneEwbank, John DavidJournal of Molecular Structure-Theochem1986
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineEwbank, John DavidJournal of Molecular Structure-Theochem1986
Predictions of Relative Structural Trends from Abinitio Derived Standard Geometry Functions.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1986
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1986
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineManning, JohnJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .49. Conformational-Analysis and Molecular-Structures of Ethylenediamine and Aminoethanol.Schäfer, LotharJournal of Molecular Structure-Theochem1986
Predictions of Relative Structural Trends from Abinitio Derived Standard Geometry Functions.Schäfer, LotharJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .53. A Simple Procedure for Quantitative Predictions of the C-C Framework Bond Distances and Angles in Normal-Hydrocarbons.Schäfer, LotharJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .50. Standard Geometry Functions for Ethanol, Ethylamine, Propanol and Propylamine.Schäfer, LotharJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Studies Not Easily Amenable to Experiment .51. Conformational-Analysis and Molecular-Structures of Methoxyacetic AcidSchäfer, LotharJournal of Molecular Structure-Theochem1986
Comparison of the electron diffraction and ab initio structures of neopentane and di-tert-butyl methaneSchäfer, LotharJournal of Molecular Structure-Theochem1986
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineSchäfer, LotharJournal of Molecular Structure-Theochem1986
The effect of inner-shell polarization on diagonal stretching force constants. Part III. ACCD results for hydrogen fluoride, hydroxide ion, ammonia, nitrogen, fluorine and formaldehyde.Sellers, Harrell LeeJournal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .49. Conformational-Analysis and Molecular-Structures of Ethylenediamine and Aminoethanol.Siam, Khamis S.Journal of Molecular Structure-Theochem1986
Predictions of Relative Structural Trends from Abinitio Derived Standard Geometry Functions.Siam, Khamis S.Journal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .53. A Simple Procedure for Quantitative Predictions of the C-C Framework Bond Distances and Angles in Normal-Hydrocarbons.Siam, Khamis S.Journal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .50. Standard Geometry Functions for Ethanol, Ethylamine, Propanol and Propylamine.Siam, Khamis S.Journal of Molecular Structure-Theochem1986
Abinitio Studies of Structural Studies Not Easily Amenable to Experiment .51. Conformational-Analysis and Molecular-Structures of Methoxyacetic AcidSiam, Khamis S.Journal of Molecular Structure-Theochem1986
Comparison of the electron diffraction and ab initio structures of neopentane and di-tert-butyl methaneSiam, Khamis S.Journal of Molecular Structure-Theochem1986
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineSiam, Khamis S.Journal of Molecular Structure-Theochem1986
Predictions of Structural Trends from Standard Geometry Functions - the Modeling of Some Parameters of 2-Methyl-Propanal and 2,2'-Dimethyl-Propanal from Propanal and AcetaldehydeEwbank, John DavidJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-EsterEwbank, John DavidJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .41. Molecular Geometries of Hydrogen-Bonded 6-Membered Ring Structures of Glycerol.Ewbank, John DavidJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .43. Basis set dependence of carbon-oxygen single bonds and comment on the microwave substitution structure of methyl ethyl ether.Ewbank, John DavidJournal of Molecular Structure-Theochem1985
Predictions of Structural Trends from Standard Geometry Functions - the Modeling of Some Parameters of 2-Methyl-Propanal and 2,2'-Dimethyl-Propanal from Propanal and AcetaldehydeKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .44. Local Geometry Maps and Conformational Transitions between Low-Energy Conformers of N-Acetyl-N'-Methyl Glycine Amide - Anab Initio Study at the 4-21g Level with Gradient RelaxeKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-EsterKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .41. Molecular Geometries of Hydrogen-Bonded 6-Membered Ring Structures of Glycerol.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .43. Basis set dependence of carbon-oxygen single bonds and comment on the microwave substitution structure of methyl ethyl ether.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-EsterScarsdale, J. N.Journal of Molecular Structure-Theochem1985
Predictions of Structural Trends from Standard Geometry Functions - the Modeling of Some Parameters of 2-Methyl-Propanal and 2,2'-Dimethyl-Propanal from Propanal and AcetaldehydeSchäfer, LotharJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .44. Local Geometry Maps and Conformational Transitions between Low-Energy Conformers of N-Acetyl-N'-Methyl Glycine Amide - Anab Initio Study at the 4-21g Level with Gradient RelaxeSchäfer, LotharJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-EsterSchäfer, LotharJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .41. Molecular Geometries of Hydrogen-Bonded 6-Membered Ring Structures of Glycerol.Schäfer, LotharJournal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .43. Basis set dependence of carbon-oxygen single bonds and comment on the microwave substitution structure of methyl ethyl ether.Schäfer, LotharJournal of Molecular Structure-Theochem1985
Predictions of Structural Trends from Standard Geometry Functions - the Modeling of Some Parameters of 2-Methyl-Propanal and 2,2'-Dimethyl-Propanal from Propanal and AcetaldehydeSiam, Khamis S.Journal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .43. Basis set dependence of carbon-oxygen single bonds and comment on the microwave substitution structure of methyl ethyl ether.Siam, Khamis S.Journal of Molecular Structure-Theochem1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .39. Conformational-Analysis of Glycine and Alanine.Ewbank, John DavidJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .40. Structural and Conformational Investigations of 2-Butanone and 2-Pentanone.Ewbank, John DavidJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .36. Structural Investigation of the Relative Stability of Trans and Gauche Acetylcholine and Comparison with Methyl Acetate.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .39. Conformational-Analysis of Glycine and Alanine.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .40. Structural and Conformational Investigations of 2-Butanone and 2-Pentanone.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .37. Structural and Conformational Investigations of the Dicarbonyls Glyoxal, Biacetyl and Oxalic-Acid.Klimkowski, Valentine JosephJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .36. Structural Investigation of the Relative Stability of Trans and Gauche Acetylcholine and Comparison with Methyl Acetate.Scarsdale, J. N.Journal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .36. Structural Investigation of the Relative Stability of Trans and Gauche Acetylcholine and Comparison with Methyl Acetate.Schäfer, LotharJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .39. Conformational-Analysis of Glycine and Alanine.Schäfer, LotharJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .40. Structural and Conformational Investigations of 2-Butanone and 2-Pentanone.Schäfer, LotharJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .37. Structural and Conformational Investigations of the Dicarbonyls Glyoxal, Biacetyl and Oxalic-Acid.Schäfer, LotharJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .31. Conformational-Analysis and Molecular-Structures of Ethylene-Glycol.Schäfer, LotharJournal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .39. Conformational-Analysis of Glycine and Alanine.Siam, Khamis S.Journal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .40. Structural and Conformational Investigations of 2-Butanone and 2-Pentanone.Siam, Khamis S.Journal of Molecular Structure-Theochem1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .28. Comparison of the Observed Ground-State Rotational-Constants of the Methyl-Ester of Glycine with the Rotational-Constants Calculated for Some Planar and Non-Planar Gradient GeoKlimkowski, Valentine JosephJournal of Molecular Structure-Theochem1983
Gradients in Coupled-Pair TheoriesPulay, PeterJournal of Molecular Structure-Theochem1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .26. Conformational-Analysis and Study of the Self-Induced Molecular Asymmetry of GlycerolScarsdale, J. N.Journal of Molecular Structure-Theochem1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .28. Comparison of the Observed Ground-State Rotational-Constants of the Methyl-Ester of Glycine with the Rotational-Constants Calculated for Some Planar and Non-Planar Gradient GeoSchäfer, LotharJournal of Molecular Structure-Theochem1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .26. Conformational-Analysis and Study of the Self-Induced Molecular Asymmetry of GlycerolSchäfer, LotharJournal of Molecular Structure-Theochem1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .21. Structural Trends in the C-H Bond Distances and C-C-H Bond Angles of Cyclohexane.Chiu, Ning-ShihJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .21. Structural Trends in the C-H Bond Distances and C-C-H Bond Angles of Cyclohexane.Ewbank, John DavidJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .15. The Influence of Solvation on Molecular-Structure in Some Formic-Acid and Carbonic-Acid Hydrates.Pinegar, J. F.Journal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .16. Some Characteristic Structural Aspects of Non-Cyclic Hydrocarbons.Scarsdale, J. N.Journal of Molecular Structure-Theochem1982
Estimates for Systematic Empirical Corrections of Consistent 4-21g Abinitio Geometries and Their Correlations to Total Energy Group Increments.Scarsdale, J. N.Journal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .15. The Influence of Solvation on Molecular-Structure in Some Formic-Acid and Carbonic-Acid Hydrates.Scarsdale, J. N.Journal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .20. Structural Aspects of Ethyl Groups.Scarsdale, J. N.Journal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .19. Molecular-Structures and Conformational-Analysis of 2-Aminoethanol.Scarsdale, J. N.Journal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .21. Structural Trends in the C-H Bond Distances and C-C-H Bond Angles of Cyclohexane.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .16. Some Characteristic Structural Aspects of Non-Cyclic Hydrocarbons.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Estimates for Systematic Empirical Corrections of Consistent 4-21g Abinitio Geometries and Their Correlations to Total Energy Group Increments.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .15. The Influence of Solvation on Molecular-Structure in Some Formic-Acid and Carbonic-Acid Hydrates.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .20. Structural Aspects of Ethyl Groups.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .24. Molecular-Structures and Conformational-Analyses of the Methyl-Esters of Formic-Acid, Acetic-Acid and Alanine.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .19. Molecular-Structures and Conformational-Analysis of 2-Aminoethanol.Schäfer, LotharJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .15. The Influence of Solvation on Molecular-Structure in Some Formic-Acid and Carbonic-Acid Hydrates.Sellers, Harrell LeeJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .20. Structural Aspects of Ethyl Groups.Williams, James OdellJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .19. Molecular-Structures and Conformational-Analysis of 2-Aminoethanol.Williams, James OdellJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .16. Some Characteristic Structural Aspects of Non-Cyclic Hydrocarbons.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1982
Estimates for Systematic Empirical Corrections of Consistent 4-21g Abinitio Geometries and Their Correlations to Total Energy Group Increments.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .15. The Influence of Solvation on Molecular-Structure in Some Formic-Acid and Carbonic-Acid Hydrates.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .20. Structural Aspects of Ethyl Groups.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .24. Molecular-Structures and Conformational-Analyses of the Methyl-Esters of Formic-Acid, Acetic-Acid and Alanine.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .19. Molecular-Structures and Conformational-Analysis of 2-Aminoethanol.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .8. The Structural Consequences of the Anomeric Effect in Compounds with Disubstituted Tetrahedral Carbon-Atoms.Scarsdale, J. N.Journal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .14. Complete Abinitio Equilibrium Structures of Some Conformations of Dimethoxymethane.Scarsdale, J. N.Journal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .13. Structural Consequences of Methyl Hyper-Conjugation in Some Ch3c(=X)Y Systems.Scarsdale, J. N.Journal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .3. The influence of lone pair orbital interactions on molecular structure.Scarsdale, J. N.Journal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .8. The Structural Consequences of the Anomeric Effect in Compounds with Disubstituted Tetrahedral Carbon-Atoms.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .14. Complete Abinitio Equilibrium Structures of Some Conformations of Dimethoxymethane.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .7. Molecular-Structure and Conformational-Analysis of Urea and Carbamic Acid.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .13. Structural Consequences of Methyl Hyper-Conjugation in Some Ch3c(=X)Y Systems.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .6. Quantitative Estimate of the Effect of Bond Delocalization on Structure and Hyperconjugative Interaction of the Amide Group.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .4. Molecular structure and conformational analysis of carbonic acid.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .3. The influence of lone pair orbital interactions on molecular structure.Schäfer, LotharJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .8. The Structural Consequences of the Anomeric Effect in Compounds with Disubstituted Tetrahedral Carbon-Atoms.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .14. Complete Abinitio Equilibrium Structures of Some Conformations of Dimethoxymethane.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .7. Molecular-Structure and Conformational-Analysis of Urea and Carbamic Acid.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .13. Structural Consequences of Methyl Hyper-Conjugation in Some Ch3c(=X)Y Systems.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .6. Quantitative Estimate of the Effect of Bond Delocalization on Structure and Hyperconjugative Interaction of the Amide Group.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .4. Molecular structure and conformational analysis of carbonic acid.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .3. The influence of lone pair orbital interactions on molecular structure.Williams, James OdellJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .8. The Structural Consequences of the Anomeric Effect in Compounds with Disubstituted Tetrahedral Carbon-Atoms.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .14. Complete Abinitio Equilibrium Structures of Some Conformations of Dimethoxymethane.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .13. Structural Consequences of Methyl Hyper-Conjugation in Some Ch3c(=X)Y Systems.vanAlsenoy, ChrisJournal of Molecular Structure-Theochem1981