CHBC Faculty Publications

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Author: Schäfer, Lothar

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Ultrafast Electron Crystallography and Nanocrystallography: for Chemistry, Biology and Materials Science. Part Ii. Ultrafast Electron NanocrystallographyIzvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya TekhnologiyaJournal Article2017
Ultrafast Electron Crystallography and Nanocrystallography: for Chemistry, Biology and Materials Science. Part I. Ultrafast Electron CrystallographyIzvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya TekhnologiyaJournal Article2017
Photodissociation Dynamics of Spatially Aligned Molecules by Time-Resolved Electron DiffractionIzvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya TekhnologiyaJournal Article2017
Photodissociation Dynamics of Randomly Oriented Molecular Ensembles by Time-Resolved Electron DiffractionIzvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya TekhnologiyaJournal Article2016
Carl gustav jung, quantum physics and the spiritual mind: a mystical vision of the twenty-first centuryBehavioral SciencesJournal Article2013
Quantum Reality and Ethos: a Thought Experiment regarding the Foundation of Ethics in Cosmic OrderZygonJournal Article2009
Nonempirical reality: Transcending the physical and spiritual in the order of the oneZygonJournal Article2008
Quantum reality and the consciousness of the universe - Quantum reality, the emergence of complex order from virtual states, and the importance of consciousness in the universeZygonJournal Article2006
A response to Ervin Laszlo: Quantum and consciousnessZygonJournal Article2006
A response to Carl Helrich: The limitations and promise of quantum theoryZygonJournal Article2006
A response to Stanley Klein: A dialogue on the relevance of quantum theory to religionZygonJournal Article2006
Solids modeled by ab initio crystal field methods, Part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonateJournal of Computational ChemistryJournal Article2004
Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interfaceStructural ChemistryJournal Article2003
Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontroniteJournal of Physical Chemistry AJournal Article2002
Ab initio conformational analysis of N-formyl L-alanine amide including electron correlationJournal of Molecular StructureJournal Article2001
Ab initio study of the nonequivalence of adsorption of D- and L-peptides on clay mineral surfacesStructural ChemistryJournal Article2001
Molecular dynamics simulations of the adsorption of methylene blue at clay mineral surfacesClays and Clay MineralsJournal Article2000
Molecular dynamics simulations of the adsorption of proteins on clay mineral surfacesJournal of Molecular StructureJournal Article2000
Structural and vibrational kinetics of photoexcitation processes using time resolved electron diffractionJournal of Molecular StructureJournal Article2000
Ab initio structural trends and torsional sensitivity in n-hexane and comparisons with crystallographic structural resultsJournal of Molecular Structure-TheochemJournal Article2000
Ab initio study of the conformational dependence of the nonplanarity of the peptide groupJournal of Physical Chemistry AJournal Article2000
Some general aspects of torsional sensitivity and the GG-effectJournal of Molecular StructureJournal Article1999
Local geometry trends and torsional sensitivity in N-formyl-L-alanyl-L-alanine amide and the limitations of the dipeptide approximationJournal of Physical Chemistry AJournal Article1999
Ab initio conformational analysis of the model tripeptide N-formyl-L-alanyl-L-alanine amideCanadian Journal of Chemistry-Revue Canadienne de ChimieJournal Article1998
Molecular dynamics simulations of sorption of organic compounds at the clay mineral aqueous solution interfaceJournal of Computational ChemistryJournal Article1998
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay mineralsJournal of Molecular StructureJournal Article1998
Manifestation of chaotic nuclear dynamics of highly excited polyatomic molecules in time-resolved electron diffraction dataJournal of Physical Chemistry AJournal Article1998
Ab initio geometry determinations of proteins. 1. CrambinJournal of Physical Chemistry AJournal Article1998
Instrumentation for time-resolved electron diffraction spanning the time domain from microseconds to picosecondsReview of Scientific InstrumentsJournal Article1998
Conformational geometry functions: additivity and cooperative effectsJournal of Molecular StructureJournal Article1997
Phi/Psi-Torsional dependence of peptide backbone bond-lengths and bond-angles: Comparison of crystallographic and calculated parametersJournal of Molecular StructureJournal Article1997
Molecular dynamics modeling of clay minerals .1. Gibbsite, kaolinite, pyrophyllite, and beidelliteJournal of Physical Chemistry BJournal Article1997
Predictions of peptide and protein backbone structural parameters from first principles .4. Systematic comparisons of calculated N-C(alpha)-C' angles with peptide crystal structuresElectronic Journal of Theoretical ChemistryJournal Article1996
Statistical formalism for analysis of gas electron diffraction intensities of Boltzmann vibrational distributionsJournal of Molecular StructureJournal Article1996
Structural kinetics by time-resolved gas electron diffraction: Coherent nuclear dynamics in laser excited spatially anisotropic molecular ensemblesJournal of Molecular StructureJournal Article1996
On the importance of full geometry optimization in correlation-level ab initio molecular conformational analysesJournal of Molecular StructureJournal Article1996
Predictions of Protein Backbone Bond Distances and Angles from 1st PrinciplesAbstracts of Papers, 209th ACS National Meeting and Exposition, Anaheim, CA, April 2-6, 1995Abstract1995
Predictions of Protein Backbone Bond Distances and Angles from First PrinciplesBiopolymersJournal Article1995
Theoretical Structure Investigations of N-Acetyl-L-Proline AmideJournal of Molecular StructureJournal Article1995
Molecular-Orbital Constrained Gas Electron-Diffraction Study of N-Acetyl N'-Methyl Alanine AmideJournal of Molecular Structure-TheochemJournal Article1995
Predictions of protein backbone bond distances and angles from first principlesJournal of Molecular Structure-TheochemJournal Article1995
Ab initio conformational analysis of alanineJournal of Molecular Structure-TheochemJournal Article1995
Structural and Vibrational Kinetics by Time-Resolved Gas Electron-Diffraction - Stochastic Approach to Data-AnalysisJournal of Physical ChemistryJournal Article1995
Direct Evaluation of Equilibrium Molecular Geometries using Real-Time Gas Electron-Diffraction .2. Selenium HexafluorideJournal of Physical ChemistryJournal Article1995
Predictions of Protein Backbone Structural Parameters from First Principles - Systematic Comparisons of Calculated N-C(alpha)-C' Angles with High-Resolution Protein Crystallographic ResultsJournal of Physical ChemistryJournal Article1995
Molecular Mechanical Geometry Optimization of a Hypothetical Humic-Acid MoleculeAbstracts of Papers, 208th ACS National Meeting and Exposition, Washington, DC, August 21-25, 1994Abstract1994
Molecular Mechanics Parameters for Aluminosilicates Derived from Correlated Ab-Initio Calculations of Small MoleculesAbstracts of Papers, 208th ACS National Meeting and Exposition, Washington, DC, August 21-25, 1994Abstract1994
Structural Kinetics by Stroboscopic Gas Electron-Diffraction .2. Time-Dependent Molecular Intensities of Predissociation ProcessesJournal of Molecular StructureJournal Article1994
Structural Kinetics by Stroboscopic Gas Electron-Diffraction .1. Time-Dependent Molecular Intensities of Dissociative StatesJournal of Molecular StructureJournal Article1994
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-PropanetriolJournal of Molecular Structure-TheochemJournal Article1994
Basis-Set Influence in Ab-Initio Calculations - the Case of 2-Aminoethanol and N-Formylproline AmideJournal of Molecular Structure-TheochemJournal Article1994
Investigation of electron correlation effects on molecular geometriesJournal of Molecular Structure-TheochemJournal Article1994
Choice of Computational Techniques and Molecular-Models for Ab-Initio Calculations Pertaining to Solid SilicatesJournal of Physical ChemistryJournal Article1994
Tautomeric Equilibria of 3-Hydroxypyrazole in the Gas-Phase and in Solution - a Theoretical-Study Combining Ab-Initio Quantum-Mechanics and Monte-Carlo Simulation MethodsJournal of Physical ChemistryJournal Article1994
Structural and Vibrational Kinetics by Stroboscopic Gas Electron-Diffraction - the 193-Nm Photodissociation of Cs2Journal of Physical ChemistryJournal Article1994
Direct Evaluation of Equilibrium Molecular Geometries using Real-Time Gas Electron-DiffractionJournal of Physical ChemistryJournal Article1994
Ab-Initio Mia and Molecular Mechanics Studies of the Distorted Sucrose Linkage of RaffinoseJournal of the American Chemical SocietyJournal Article1994
Overlapping Anomeric Effects in a Sucrose AnalogCarbohydrate ResearchJournal Article1993
The Stroboscopic Gas Electron-Diffraction Method for Investigation of Time-Resolved Structural Kinetics in Photoexcitation ProcessesJournal of Molecular StructureJournal Article1993
Structural Study and Conformational-Analysis of T-Butyl Ethyl Ether by Gas Electron-Diffraction, Ab-Initio Calculations and Vibrational SpectroscopyJournal of Molecular StructureJournal Article1993
Structural and Conformational-Analysis of N-Chloro-N-Ethylethanamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational SpectroscopyJournal of Molecular StructureJournal Article1993
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-22Journal of Molecular Structure-TheochemJournal Article1993
Conformational-Analysis and Structural Study by Ab-Initio Gradient Geometry Optimizations of the Model Tripeptide N-Formyl L-Alanyl L-Alanine AmideJournal of Molecular Structure-TheochemJournal Article1993
Special Issue - Selected Topics in Biomolecular Modeling - PrefaceJournal of Molecular Structure-TheochemJournal Article1993
Electron Correlation-Effects in Aliphatic Nonbonded Interactions - Comparison of N-Alkane Mp2 and Hf GeometriesJournal of Molecular Structure-TheochemJournal Article1993
Characteristic Aspects of Gg Sequences and the Importance of Constitutional Properties for Conformational EntropiesJournal of Molecular Structure-TheochemJournal Article1993
Time-Resolved Gas Electron-Diffraction Study of the 193-Nm Photolysis of 1,2-DichloroethenesJournal of Physical ChemistryJournal Article1993
Evaluation of the Dipeptide Approximation in Peptide Modeling by Abinitio Geometry Optimizations of OligopeptidesJournal of the American Chemical SocietyJournal Article1993
Overlapping Anomeric Effects in a Sucrose AnalogAbstracts of Papers, 204th ACS National Meeting and Exposition, Washington, DC, August 23-28, 1992Abstract1992
Empirical Corrections of Scf Geometries with Special Examples from 4-21g CalculationsJournal of Molecular Structure-TheochemJournal Article1992
Importance of Correlation-Gradient Geometry Optimization for Molecular Conformational-AnalysesJournal of the American Chemical SocietyJournal Article1992
Instrumentation for Gas Electron-Diffraction Employing a Pulsed Electron-Beam Synchronous with PhotoexcitationReview of Scientific InstrumentsJournal Article1992
Structural Investigation of Tert-Butylethylamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational SpectroscopyJournal of Molecular StructureJournal Article1991
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Journal of Molecular Structure-TheochemJournal Article1991
Ab initio studies of structural features not easily amenable to experiment. 73. Structure-Conformation Relations in some Substituted Ethane DerivativesJournal of Molecular Structure-TheochemJournal Article1991
The Case of Glycine Continued - some Contradictory Scf ResultsJournal of Molecular Structure-TheochemJournal Article1991
On the use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide and Oligopeptide Studies in Empirical Peptide ModelingJournal of Molecular Structure-TheochemJournal Article1991
The Mutation of Chemistry - the Rising Importance of Ab-Initio Computational Techniques in Chemical-ResearchJournal of Molecular Structure-TheochemJournal Article1991
Investigation of Intramolecular Interactions in N-Alkanes - Cooperative Energy Increments Associated with Gg and Gtg' SequencesJournal of the American Chemical SocietyJournal Article1991
On the use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide Studies to Refine Potentials for the Empirical Force-Field CharmmJournal of Computational ChemistryJournal Article1990
Molecular-Structure and Conformation of Diisopropyl Sulfide in the Vapor-Phase - Reinvestigation by Molecular-Orbital Constrained Electron-DiffractionJournal of Molecular StructureJournal Article1990
Investigation of the Molecular-Structure of Catechol by Combined Microwave Spectroscopy and Abinitio CalculationsJournal of Molecular StructureJournal Article1990
Molecular-Orbital Constrained Electron-Diffraction Study of Tert-Butylmethyl Ether and Tert-ButylamineJournal of Molecular StructureJournal Article1990
Ab initio studies of structural features not easily amenable to experiment. 71. Conformational analysis and structural study of valine and threonineJournal of Molecular Structure-TheochemJournal Article1990
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 LengthsJournal of Molecular Structure-TheochemJournal Article1990
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-StructureJournal of Molecular Structure-TheochemJournal Article1990
Ab initio Calculations of Structural Features Not Easily Amenable to Experiment .68. Structural Trends in some Substituted Nitriles and AcetylenesJournal of Molecular Structure-TheochemJournal Article1990
Ab initio studies of structural features not easily amenable to experiment. 69. Conformational-Analysis and Structural Study of CysteineJournal of Molecular Structure-TheochemJournal Article1990
Conformational State of Cyclooctane, C8h14, in the Gas-PhaseJournal of Structural ChemistryJournal Article1990
Instrumentation for Time-Resolved Electron-DiffractionMolecular Crystals and Liquid CrystalsJournal Article1990
Real-Time Electron-Diffraction .3. Image Transfer Via Fiber OpticsApplied SpectroscopyJournal Article1989
Molecular-Structure of Trans-Methylchlorovinyl Sulfone - a Molecular-Orbital Constrained Electron-Diffraction Reinvestigation - Evidence for Intramolecular Hydrogen-BondingJournal of Molecular StructureJournal Article1989
Additional Evidence Concerning the Conformational Equilibrium of 2-Amino-Ethanethiol from the Microwave-Spectrum of the Nd2-Sd Trideuterated Species and Abinitio CalculationsJournal of Molecular StructureJournal Article1989
Crystal-Structures of 4,4'-Dimethoxydithiophene and Comparison with Quantum-Mechanical CalculationsJournal of Molecular StructureJournal Article1989
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 ButanJournal of Molecular Structure-TheochemJournal Article1989
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 FunctionsJournal of Molecular Structure-TheochemJournal Article1989
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 DataJournal of Molecular Structure-TheochemJournal Article1989
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 AmideJournal of Molecular Structure-TheochemJournal Article1989
Experiments Aimed at Extending the Applicability of Gas Electron-Diffraction using Real-Time ProceduresActa Chemica Scandinavica Series A-Physical and Inorganic ChemistryJournal Article1988
Structure of 3,3'-Dimethoxy-2,2'-Bithiophene and Comparison with Quantum-Mechanical CalculationsActa Crystallographica Section B-Structural ScienceJournal Article1988
Comparison of Abinitio Calculated and Experimental Methyl-Top Moments of InertiaChemical PhysicsJournal Article1988
Accuracy of Abinitio C-H Bond Length Differences and their Correlation with Isolated C-H Stretching Frequencies - CommentJournal of Chemical PhysicsJournal Article1988
The Structures, Dipole-Moments and Relative Energy of the Conformers of Cyclobutyl Acetylene by Microwave and Abinitio MethodsJournal of Molecular StructureJournal Article1988
Ab initio studies of structural features not easily amenable to experiment. 60. Comparison of the Molecular-Structures of some Axial and Equatorial Monosubstituted CyclohexanesJournal of Molecular Structure-TheochemJournal Article1988
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 ResultsJournal of Molecular Structure-TheochemJournal Article1988
Online Gas Electron-Diffraction Identification of Gas-Chromatography Effluents (Gc-Ged)Review of Scientific InstrumentsJournal Article1988
Molecular Electron-Diffraction from a Space-Charge Limited BeamReview of Scientific InstrumentsJournal Article1988
Real-Time Gas Electron-Diffraction Studies of Laser-Transformed SpeciesAbstracts of Papers, 193rd ACS National Meeting and Exposition, Denver, CO, April 5-10, 1987Abstract1987
Real-Time Gas Electron-Diffraction Studies of Laser-Induced Flash Pyrolysis ProductsAbstracts of Papers, 194th ACS National Meeting and Exposition, New Orleans, LA, August 30-September 4, 1987Abstract1987
Gas Electron-Diffraction Study of the 193-Nm Laser-Induced Interconversion between Cis-1,2-Dichloroethylene and Trans-1,2-DichloroethyleneApplied SpectroscopyJournal Article1987
Conformational Equilibrium and Internal Hydrogen-Bonding in 2-Methylallyl Alcohol - Detection of a 2nd Conformer by Microwave Spectroscopy on the Basis of Abinitio Structure CalculationsJournal of Molecular SpectroscopyJournal Article1987
Reinvestigation of the Microwave-Spectrum of Cyanocyclobutane - Assignment of the Axial ConformerJournal of Molecular SpectroscopyJournal Article1987
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 PropanolJournal of Molecular StructureJournal Article1987
Conformational-Analysis of the Methyl-Ester of Alanine by Gas Electron-Diffraction and Abinitio Geometry OptimizationJournal of Molecular StructureJournal Article1987
A Combined Abinitio and Gas Electron-Diffraction Study of the Molecular-Structure of 1,1-DicyanocyclobutaneJournal of Molecular StructureJournal Article1987
Interpretation of the Microwave-Spectrum of 2-Methoxy Ethylamine using its Abinitio StructuresJournal of Molecular StructureJournal Article1987
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)hexaneJournal of Molecular Structure-TheochemJournal Article1987
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]2XJournal of Molecular Structure-TheochemJournal Article1987
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amideJournal of Molecular Structure-TheochemJournal Article1987
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .54. Abinitio Study on the Molecular-Structure of Trans-1,2-Dihydroxy-1,2-Dihydro-8-FluoronaphthaleneCancer LettersJournal Article1986
The Molecular-Structures of Cis-1,2-Dichloroethene and Trans-1,2-Dichloroethene - a Real-Time Gas Electron-Diffraction and Abinitio StudyJournal of Molecular StructureJournal Article1986
Ab initio studies of structural features not easily amenable to experiment. 50. Standard Geometry Functions for Ethanol, Ethylamine, Propanol and PropylamineJournal of Molecular Structure-TheochemJournal Article1986
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-HydrocarbonsJournal of Molecular Structure-TheochemJournal Article1986
Ab initio studies of structural features not easily amenable to experiment. 49. Conformational-Analysis and Molecular-Structures of Ethylenediamine and AminoethanolJournal of Molecular Structure-TheochemJournal Article1986
Predictions of Relative Structural Trends from Ab initio Derived Standard Geometry FunctionsJournal of Molecular Structure-TheochemJournal Article1986
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl cholineJournal of Molecular Structure-TheochemJournal Article1986
Comparison of the electron diffraction and ab initio structures of neopentane and di-tert-butyl methaneJournal of Molecular Structure-TheochemJournal Article1986
Conformational and Structural-Analysis of Methyl Hydrazinocarboxylate by Microwave Spectroscopy and Abinitio Geometry RefinementsJournal of the American Chemical SocietyJournal Article1986
Improvements in Real-Time Data Acquisition for Gas Electron-DiffractionReview of Scientific InstrumentsJournal Article1986
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .47. Molecular-Structures and Intramolecular Interactions in Dimethyl Cyclohexane IsomersJournal of Computational ChemistryJournal Article1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .45. the Effect of Electronegative Atoms on the Structures of Hydrocarbons - Abinitio Calculations on Molecules Containing Fluorine Or (Carbonyl) OxygenJournal of Computational ChemistryJournal Article1985
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .42. Molecular Geometries and Conformational-Analysis of MethylbutanoateJournal of Computational ChemistryJournal Article1985
The Molecular-Orbital Constrained Electron-Diffraction (Moced) Structural Model of Quadricyclane Determined by Electron-Diffraction Combined with Abinitio Calculations of Potential and Geometrical ParametersJournal of Molecular StructureJournal Article1985
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 AcetaldehydeJournal of Molecular Structure-TheochemJournal Article1985
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 RelaxJournal of Molecular Structure-TheochemJournal Article1985
Ab initio studies of structural features not easily amenable to experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-EsterJournal of Molecular Structure-TheochemJournal Article1985
Ab initio studies of structural features not easily amenable to experiment. 41. Molecular Geometries of Hydrogen-Bonded 6-Membered Ring Structures of GlycerolJournal of Molecular Structure-TheochemJournal Article1985
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-etherJournal of Molecular Structure-TheochemJournal Article1985
Real-Time Data Acquisition for Gas Electron-Diffraction PatternsAbstracts of Papers, 188th ACS National Meeting and Exposition, Philadelphia, PA, August 26-31, 1984Abstract1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .32. Conformational-Analysis and Molecular-Structures of Isopropyl and Ethyl Formate and Comparison with Spectroscopic DataJournal of Computational ChemistryJournal Article1984
Ab initio studies of structural features not easily amenable to experiment. 31. Conformational-Analysis and Molecular-Structures of Ethylene-GlycolJournal of Molecular Structure-TheochemJournal Article1984
Ab initio studies of structural features not easily amenable to experiment. 37. Structural and Conformational Investigations of the Dicarbonyls Glyoxal, Biacetyl and Oxalic-AcidJournal of Molecular Structure-TheochemJournal Article1984
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 AcetateJournal of Molecular Structure-TheochemJournal Article1984
Ab initio studies of structural features not easily amenable to experiment. 39. Conformational-Analysis of Glycine and AlanineJournal of Molecular Structure-TheochemJournal Article1984
Ab initio studies of structural features not easily amenable to experiment. 40. Structural and Conformational Investigations of 2-Butanone and 2-PentanoneJournal of Molecular Structure-TheochemJournal Article1984
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 CalculationsJournal of Molecular StructureJournal Article1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .30. Conformational-Analysis and Molecular-Structures of Propanal and ButanalJournal of Computational ChemistryJournal Article1984
Multichannel Densitometry of Gas Electron-Diffraction PatternsApplied SpectroscopyJournal Article1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .38. Structural and Conformational Investigations of Propanoic, 2-Methylpropanoic, and Butanoic AcidJournal of Computational ChemistryJournal Article1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .35. Critical Comparison of the Abinitio and Spectroscopic Methyl-C - H-Bond Length Difference in Acetyl Compounds, Ch3c(=o)xJournal of Computational ChemistryJournal Article1984
The Possible Chirality of Tetrahedral Carbon-Atoms with 2 Substituents of Identical ConstitutionJournal of Chemical EducationJournal Article1984
Backbone Conformations, Bend Structures, Helix Structures and Other Tests of an Improved Conformational Energy Program for Peptides - Ecepp83International Journal of Peptide and Protein ResearchJournal Article1984
Abinitio Study on the Molecular-Structure of the Naphthalene Metabolite, Trans-1,2-Dihydroxy-1,2-DihydronaphthaleneCarcinogenesisJournal Article1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .34. Conformational Transitions and Geometry Differences between Low-Energy Conformers of N-Acetyl-N'-Methyl Alanineamide - an Abinitio Study at the 4-21g Level with Gradient RelaxeBiopolymersJournal Article1984
Real-Time Data Acquisition for Gas Electron-DiffractionReview of Scientific InstrumentsJournal Article1984
Processor Controlled Multichannel Microdensitometry for Gas Electron-Diffraction PatternsApplied SpectroscopyJournal Article1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .25. Conformational-Analysis of Methyl Propanoate and Comparison with the Methyl-Ester of GlycineJournal of Computational ChemistryJournal Article1983
The Abinitio Gradient Revolution in Structural Chemistry - the Importance of Local Molecular Geometries and the Efficacy of Joint Quantum-Mechanical and Experimental ProceduresJournal of Molecular StructureJournal Article1983
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 geJournal of Molecular Structure-TheochemJournal Article1983
Abinitio Studies of Molecular Geometries .27. Optimized Molecular-Structures and Conformational-Analysis of N-Alpha-Acetyl-N-Methylalaninamide and Comparison with Peptide Crystal Data and Empirical CalculationsJournal of the American Chemical SocietyJournal Article1983
Multichannel Microdensitometry for Electron-Diffraction PatternsAbstracts of Papers, 184th ACS National Meeting and Exposition, Kansas City, MO, September 12-17, 1982Abstract1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .23. Molecular-Structures and Conformational-Analysis of the Dipeptide N-Acetyl-N'-Methyl Glycyl Amide and the Significance of Loca Geometries for Peptide StructuresJournal of Chemical PhysicsJournal Article1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .22. Structural Aspects of a Long-Chain Hydrocarbon (Normal-Nonane) and a Study of the Transferability of Electronic Effects through C - C Single BondsJournal of Computational ChemistryJournal Article1982
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .17. the Molecular-Structures of some Strained Cyclic Hydrocarbons and Estimates of their Strain EnergiesJournal of Computational ChemistryJournal Article1982
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 AlanineJournal of Molecular Structure-TheochemJournal Article1982
Estimates for Systematic Empirical Corrections of Consistent 4-21g Abinitio Geometries and their Correlations to Total Energy Group IncrementsJournal of Molecular Structure-TheochemJournal Article1982
Ab initio studies of structural features not easily amenable to experiment. 20. Structural Aspects of Ethyl GroupsJournal of Molecular Structure-TheochemJournal Article1982
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 CyclohexaneJournal of Molecular Structure-TheochemJournal Article1982
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 HydratesJournal of Molecular Structure-TheochemJournal Article1982
Ab initio studies of structural features not easily amenable to experiment. 16. some Characteristic Structural Aspects of Non-Cyclic HydrocarbonsJournal of Molecular Structure-TheochemJournal Article1982
Ab initio studies of structural features not easily amenable to experiment. 19. Molecular-Structures and Conformational-Analysis of 2-AminoethanolJournal of Molecular Structure-TheochemJournal Article1982
Molecular-Orbital Constrained Electron-Diffraction Studies .4. Conformational-Analysis of the Methyl-Ester of GlycineJournal of the American Chemical SocietyJournal Article1982
Processor-Controlled MicrodensitometryApplied SpectroscopyJournal Article1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of 2 Low-Energy Forms of Unionized SerineChemical Physics LettersJournal Article1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .2. the Influence of Bond Delocalization Effects on the Molecular-Structures of some Lithium-Fluoride ClustersJournal of Chemical PhysicsJournal Article1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .12. the Molecular-Structure of Bicyclo(2.1.0)pentane and the Usefulness of Abinitio Geometries in Interpreting Microwave Rs-Structure Model UncertaintiesJournal of Chemical PhysicsJournal Article1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .18. Conformational-Analysis and Molecular-Structure of Glycine Methyl-EsterJournal of Computational ChemistryJournal Article1981
Ab initio studies of structural features not easily amenable to experiment. 13. Structural Consequences of Methyl Hyper-Conjugation in some Ch3c(=x)y SystemsJournal of Molecular Structure-TheochemJournal Article1981
Ab initio studies of structural features not easily amenable to experiment. 14. Complete Ab initio Equilibrium Structures of some Conformations of DimethoxymethaneJournal of Molecular Structure-TheochemJournal Article1981
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-AtomsJournal of Molecular Structure-TheochemJournal Article1981
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 GroupJournal of Molecular Structure-TheochemJournal Article1981
Ab initio studies of structural features not easily amenable to experiment. 7. Molecular-Structure and Conformational-Analysis of Urea and Carbamic AcidJournal of Molecular Structure-TheochemJournal Article1981
Ab initio studies of structural features not easily amenable to experiment. 3. The influence of lone pair orbital interactions on molecular structureJournal of Molecular Structure-TheochemJournal Article1981
Ab initio studies of structural features not easily amenable to experiment. 4. Molecular structure and conformational analysis of carbonic acidJournal of Molecular Structure-TheochemJournal Article1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .10. Correlation between Thermal Reactivity and Equilibrium Structure of Tricyclo [3.1.0.02,4]hexaneTetrahedron LettersJournal Article1981
Structural Studies by Combined Quantum-Mechanical and Experimental ProceduresAbstracts of Papers, 179th ACS National Meeting and Exposition, Houston, TX, March 23-28, 1980Abstract1980
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .9. Molecular-Structure and Conformational-Analysis of Hydrazine and Methyl-HydrazineBulletin des Societes Chimiques BelgesJournal Article1980
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of some Hydrogen-Fluoride ClustersChemical Physics LettersJournal Article1980
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .5. Conformational-Analysis of Keto-Acetone and Enol-AcetoneJournal of Molecular StructureJournal Article1980
Structure Determination of 1-Butene by Gas Electron-Diffraction, Microwave Spectroscopy, Molecular Mechanics, and Molecular-Orbital Constrained Electron-DiffractionJournal of the American Chemical SocietyJournal Article1980
Theory Versus Experiment - the Case of GlycineJournal of the American Chemical SocietyJournal Article1980
Abinitio Equilibrium Structures of Unionized Amino-Acids - AlanineChemical Physics LettersJournal Article1979
Normal Coordinate Abinitio Calculations of Cubic Anharmonicity ConstantsChemical Physics LettersJournal Article1979
Molecular-Orbital Constrained Gas Electron-Diffraction Studies .1. Internal-Rotation in 3-ChlorobenzaldehydeJournal of Molecular StructureJournal Article1979
Abinitio Equilibrium Geometry and Conformational-Analysis of AcetamideJournal of Molecular StructureJournal Article1979
Practical Method for Calculating Approximate Mean Amplitudes of Vibration without Refined Force-FieldsJournal of Molecular StructureJournal Article1979
Molecular-Orbital Constrained Electron-Diffraction Studies - Conformational Behavior of 1,2-DimethylhydrazineJournal of the American Chemical SocietyJournal Article1979
Normal Coordinate Abinitio Force RelaxationChemical Physics LettersJournal Article1978
Comment and Evaluation Concerning some Partial-Wave Electron-Scattering Factors Frequently used in Gas Electron-DiffractionJournal of Molecular StructureJournal Article1978
Conformational Behavior of 1,1,10-Trimethyl-Trans-2-Decalone - Additional Test of Combined Molecular Mechanics and Ab-Initio ProceduresJournal of Molecular StructureJournal Article1978
Crystal and Molecular-Structure of Ferricinium TetrachloroferrateJournal of Organometallic ChemistryJournal Article1978
Molecular-Structure of BerylloceneJournal of the American Chemical SocietyJournal Article1978
Investigations Concerning Apparent Contradiction between Microwave Structure and Abinitio Calculations of GlycineJournal of the American Chemical SocietyJournal Article1978
Vibrational Analyses Employing Cartesian CoordinatesJournal of Molecular StructureJournal Article1977
Combined Abinitio, Electron-Diffraction, Molecular Mechanics and Vibrational Investigations of 1,1-Dimethyl-Trans-2-DecaloneJournal of Molecular StructureJournal Article1977
Conformational-Analysis of some Trans-2-Decalone Systems by Combined Molecular Mechanics and Ab-Initio CalculationsJournal of the American Chemical SocietyJournal Article1977
Electron-Diffraction as a Tool of Structural ChemistryApplied SpectroscopyJournal Article1976
Combined Vibrational, Conformational and Electron-Diffraction Studies of 10-Methyl-Trans-2-DecaloneJournal of Molecular StructureJournal Article1976
Combined Vibrational, Conformational and Electron-Diffraction Studies of 2,2,6-TrimethylcyclohexanoneJournal of Molecular StructureJournal Article1976
Electron-Diffraction Study of Hydrogen Isotope-Effects in CyclohexaneJournal of Molecular StructureJournal Article1976
Electron-Diffraction Conformational-Analysis of some Cyclic SystemsKemiai KozlemenyekJournal Article1976
Conformational-Analysis by Combined Ab-Initio and Molecular Mechanics Procedures - Ab-Initio Calculations of some Ditertiarybutyl-CyclohexanesTetrahedron LettersJournal Article1976
Simple Paper Tape-To-Card Punch Data Converting UnitApplied SpectroscopyJournal Article1975
Internal-Rotation in Gaseous Benzenechromium TricarbonylJournal of Organometallic ChemistryJournal Article1975
Effect of Molecular-Structure on Superposition of Normal Modes of VibrationJournal of Molecular StructureJournal Article1974
Combined Vibrational, Conformational Energy and Electron-Diffraction Studies of Trans-2-DecaloneJournal of Molecular StructureJournal Article1974
Surging Effects in Superimposed Normal VibrationsTetrahedronJournal Article1974
Consistent Vibrational, Conformational Energy and Electron-Diffraction Studies of Strained Ring-SystemsAbstracts of Papers of the American Chemical SocietyAbstract1973
Combined Electron-Diffraction, Conformational Energy and Vibrational Investigations of Cis-1,4-DitertiarybutylcyclohexaneJournal of Molecular StructureJournal Article1973
Conformational-Analyses of some Trans-2-DecalonesJournal of the Chemical Society-Chemical CommunicationsJournal Article1973
On the increase of the vibrational atomic mean square cartesian displacements by complexationChemical Physics LettersJournal Article1972
Symmetry coordinates, harmonic force field, and mean amplitudes for light and heavy ferroceneJournal of Molecular StructureJournal Article1972
The Raman spectrum of benzene-chromium-tricarbonylSpectrochimica Acta, Part A (Molecular Spectroscopy)Journal Article1972
Complete reduction of representations of infinite point groupsJournal of Chemical EducationJournal Article1971
New values for the partial wave electron scattering factor for the elements 1lesZles57 and 72lesZles90 for incident electron energies of 10, 40, 70, and 100 keVJournal of Chemical PhysicsJournal Article1971
Structural comparison of indene and indenyl using electron diffractionJournal of Chemical PhysicsJournal Article1971
The Raman spectrum of dibenzenechromium and a normal coordinate analysis of complexed benzeneSpectrochimica Acta, Part A (Molecular Spectroscopy)Journal Article1971