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 methodPulay, PeterJournal of Molecular Structure-Theochem2003
Ab initio structural trends and torsional sensitivity in n-hexane and comparisons with crystallographic structural resultsSchäfer, LotharJournal 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
Reaction pathways for proton exchange between protonated formamide and waterPranata, JuliantoJournal of Molecular Structure-Theochem1998
Conformational and tautomeric equilibria of formohydroxamic acid in the gas phase and in aqueous solutionPranata, JuliantoJournal of Molecular Structure-Theochem1996
Ab initio conformational analysis of alaninePranata, JuliantoJournal of Molecular Structure-Theochem1995
Reexamination of the conformations of dimethyl phosphate anion in waterPranata, 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
Ab initio conformational analysis of alanineSchäfer, LotharJournal 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
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
Basis-Set Influence in Ab-Initio Calculations - the Case of 2-Aminoethanol and N-Formylproline AmideSchäfer, LotharJournal of Molecular Structure-Theochem1994
Investigation of electron correlation effects on molecular geometriesSchäfer, LotharJournal of Molecular Structure-Theochem1994
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 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
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
Special Issue - Selected Topics in Biomolecular Modeling - PrefaceSchäfer, LotharJournal of Molecular Structure-Theochem1993
The Geometries of Chlorobenzenes as obtained from Abinitio Calculations Empirically Corrected by Offset ForcesPulay, PeterJournal of Molecular Structure-Theochem1992
Empirical Corrections of Scf Geometries with Special Examples from 4-21g CalculationsSchäfer, LotharJournal of Molecular Structure-Theochem1992
Ab initio studies of structural features not easily amenable to experiment. 73. Structure-Conformation Relations in some Substituted Ethane DerivativesSchäfer, LotharJournal 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
On the use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide and Oligopeptide Studies in Empirical Peptide ModelingSchäfer, LotharJournal of Molecular Structure-Theochem1991
The Case of Glycine Continued - some Contradictory Scf ResultsSchäfer, 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
Ab initio Calculations of Structural Features Not Easily Amenable to Experiment .68. Structural Trends in some Substituted Nitriles and AcetylenesSchäfer, LotharJournal of Molecular Structure-Theochem1990
Ab initio 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-StructureSchäfer, LotharJournal of Molecular Structure-Theochem1990
Ab initio studies of structural features not easily amenable to experiment. 69. Conformational-Analysis and Structural Study of CysteineSchäfer, LotharJournal of Molecular Structure-Theochem1990
Ab initio studies of structural features not easily amenable to experiment. 71. Conformational analysis and structural study of valine and threonineSchäfer, LotharJournal of Molecular Structure-Theochem1990
Ab initio 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 LengthsSchäfer, LotharJournal of Molecular Structure-Theochem1990
Ab initio 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 AmideSchäfer, LotharJournal of Molecular Structure-Theochem1989
Ab initio studies of structural features not easily amenable to experiment. 65. Ab initio Molecular-Structures of Glyoxylic, Pyruvic, and Propiolic Acid, and Comparison with Microwave DataSchäfer, LotharJournal of Molecular Structure-Theochem1989
Ab initio studies of structural features not easily amenable to experiment. 66. Quantitative Predictions of some Structure - Conformation Relations in Branched Hydrocarbons from Component Standard Geometry FunctionsSchäfer, LotharJournal of Molecular Structure-Theochem1989
Ab initio 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 ButanSchäfer, LotharJournal of Molecular Structure-Theochem1989
Ab initio studies of structural features not easily amenable to experiment. 60. Comparison of the Molecular-Structures of some Axial and Equatorial Monosubstituted CyclohexanesSchäfer, LotharJournal of Molecular Structure-Theochem1988
Ab initio studies of structural features not easily amenable to experiment. 61. Abinitio Conformational-Analysis and Geometry Optimization of Cyclooctane and Comparison with Molecular Mechanics ResultsSchäfer, LotharJournal of Molecular Structure-Theochem1988
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amideSchäfer, LotharJournal of Molecular Structure-Theochem1987
Ab initio studies of structural features not easily amenable to experiment. 56. a Critical Comparison of the Ab initio Geometry and Zero-Point-Average Structure of Bicyclo(3.1.0)hexaneSchäfer, LotharJournal of Molecular Structure-Theochem1987
Ab initio studies of structural features not easily amenable to experiment. 58. Comparison of the molecular structures of some di-tertiarybutyl compounds of type [(CH3)3C]2XSchäfer, LotharJournal of Molecular Structure-Theochem1987
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineSchäfer, LotharJournal of Molecular Structure-Theochem1986
Ab initio studies of structural features not easily amenable to experiment. 49. Conformational-Analysis and Molecular-Structures of Ethylenediamine and AminoethanolSchäfer, LotharJournal of Molecular Structure-Theochem1986
Ab initio studies of structural features not easily amenable to experiment. 50. Standard Geometry Functions for Ethanol, Ethylamine, Propanol and PropylamineSchäfer, LotharJournal of Molecular Structure-Theochem1986
Ab initio 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-HydrocarbonsSchäfer, 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
Predictions of Relative Structural Trends from Ab initio Derived Standard Geometry FunctionsSchäfer, LotharJournal of Molecular Structure-Theochem1986
Ab initio studies of structural features not easily amenable to experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-EsterSchäfer, LotharJournal of Molecular Structure-Theochem1985
Ab initio studies of structural features not easily amenable to experiment. 41. Molecular Geometries of Hydrogen-Bonded 6-Membered Ring Structures of GlycerolSchäfer, LotharJournal of Molecular Structure-Theochem1985
Ab initio studies of structural features not easily amenable to experiment. 43. Basis set dependence of C-O single bonds and comment on the microwave substitution structure of methyl-ethyl-etherSchäfer, LotharJournal of Molecular Structure-Theochem1985
Ab initio 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 RelaxSchäfer, 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 AcetaldehydeSchäfer, LotharJournal of Molecular Structure-Theochem1985
Ab initio studies of structural features not easily amenable to experiment. 31. Conformational-Analysis and Molecular-Structures of Ethylene-GlycolSchäfer, LotharJournal of Molecular Structure-Theochem1984
Ab initio 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 AcetateSchäfer, LotharJournal of Molecular Structure-Theochem1984
Ab initio studies of structural features not easily amenable to experiment. 37. Structural and Conformational Investigations of the Dicarbonyls Glyoxal, Biacetyl and Oxalic-AcidSchäfer, LotharJournal of Molecular Structure-Theochem1984
Ab initio studies of structural features not easily amenable to experiment. 39. Conformational-Analysis of Glycine and AlanineSchäfer, LotharJournal of Molecular Structure-Theochem1984
Ab initio studies of structural features not easily amenable to experiment. 40. Structural and Conformational Investigations of 2-Butanone and 2-PentanoneSchäfer, LotharJournal of Molecular Structure-Theochem1984
Gradients in coupled-pair theoriesPulay, PeterJournal of Molecular Structure-Theochem1983
Ab initio 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 geSchäfer, LotharJournal of Molecular Structure-Theochem1983
Ab initio studies of structural features not easily amenable to experiment. 15. the Influence of Solvation on Molecular-Structure in some Formic-Acid and Carbonic-Acid HydratesSchäfer, LotharJournal of Molecular Structure-Theochem1982
Ab initio studies of structural features not easily amenable to experiment. 16. some Characteristic Structural Aspects of Non-Cyclic HydrocarbonsSchäfer, LotharJournal of Molecular Structure-Theochem1982
Ab initio studies of structural features not easily amenable to experiment. 19. Molecular-Structures and Conformational-Analysis of 2-AminoethanolSchäfer, LotharJournal of Molecular Structure-Theochem1982
Ab initio studies of structural features not easily amenable to experiment. 20. Structural Aspects of Ethyl GroupsSchäfer, LotharJournal of Molecular Structure-Theochem1982
Ab initio 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 CyclohexaneSchäfer, LotharJournal of Molecular Structure-Theochem1982
Ab initio 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 AlanineSchäfer, LotharJournal of Molecular Structure-Theochem1982
Estimates for Systematic Empirical Corrections of Consistent 4-21g Abinitio Geometries and their Correlations to Total Energy Group IncrementsSchäfer, LotharJournal of Molecular Structure-Theochem1982
Ab initio studies of structural features not easily amenable to experiment. 13. Structural Consequences of Methyl Hyper-Conjugation in some Ch3c(=x)y SystemsSchäfer, LotharJournal of Molecular Structure-Theochem1981
Ab initio studies of structural features not easily amenable to experiment. 14. Complete Ab initio Equilibrium Structures of some Conformations of DimethoxymethaneSchäfer, LotharJournal of Molecular Structure-Theochem1981
Ab initio studies of structural features not easily amenable to experiment. 3. The influence of lone pair orbital interactions on molecular structureSchäfer, LotharJournal of Molecular Structure-Theochem1981
Ab initio studies of structural features not easily amenable to experiment. 4. Molecular structure and conformational analysis of carbonic acidSchäfer, LotharJournal of Molecular Structure-Theochem1981
Ab initio 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 GroupSchäfer, LotharJournal of Molecular Structure-Theochem1981
Ab initio studies of structural features not easily amenable to experiment. 7. Molecular-Structure and Conformational-Analysis of Urea and Carbamic AcidSchäfer, LotharJournal of Molecular Structure-Theochem1981
Ab initio studies of structural features not easily amenable to experiment. 8. the Structural Consequences of the Anomeric Effect in Compounds with Disubstituted Tetrahedral Carbon-AtomsSchäfer, LotharJournal of Molecular Structure-Theochem1981