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Title
UA Author
Publication Name
Year
A scaled quantum mechanical reinvestigation of the vibrational spectrum of toluene
Baker, Jon
Journal of Molecular Structure-Theochem
2008
Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method
Pulay, Peter
Journal of Molecular Structure-Theochem
2003
Ab initio structural trends and torsional sensitivity in n-hexane and comparisons with crystallographic structural results
Schäfer, Lothar
Journal of Molecular Structure-Theochem
2000
Regio- and stereoselectivity in the Diels-Alder reaction of vinylallenes with acrolein: an ab initio study
Pranata, Julianto
Journal of Molecular Structure-Theochem
1999
Reaction pathways for proton exchange between protonated formamide and water
Pranata, Julianto
Journal of Molecular Structure-Theochem
1998
Conformational and tautomeric equilibria of formohydroxamic acid in the gas phase and in aqueous solution
Pranata, Julianto
Journal of Molecular Structure-Theochem
1996
Ab initio conformational analysis of alanine
Pranata, Julianto
Journal of Molecular Structure-Theochem
1995
Reexamination of the conformations of dimethyl phosphate anion in water
Pranata, Julianto
Journal of Molecular Structure-Theochem
1995
A New Grid-Based Method for the Direct Computation of Excited Molecular Vibrational-States - Test Application to Formaldehyde
Pulay, Peter
Journal of Molecular Structure-Theochem
1995
Ab initio conformational analysis of alanine
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1995
Molecular-Orbital Constrained Gas Electron-Diffraction Study of N-Acetyl N'-Methyl Alanine Amide
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1995
Predictions of protein backbone bond distances and angles from first principles
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1995
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-Propanetriol
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1994
Basis-Set Influence in Ab-Initio Calculations - the Case of 2-Aminoethanol and N-Formylproline Amide
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1994
Investigation of electron correlation effects on molecular geometries
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1994
Characteristic Aspects of Gg Sequences and the Importance of Constitutional Properties for Conformational Entropies
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1993
Conformational-Analysis and Structural Study by Ab-Initio Gradient Geometry Optimizations of the Model Tripeptide N-Formyl L-Alanyl L-Alanine Amide
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1993
Electron Correlation-Effects in Aliphatic Nonbonded Interactions - Comparison of N-Alkane Mp2 and Hf Geometries
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1993
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-22
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1993
Special Issue - Selected Topics in Biomolecular Modeling - Preface
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1993
The Geometries of Chlorobenzenes as obtained from Abinitio Calculations Empirically Corrected by Offset Forces
Pulay, Peter
Journal of Molecular Structure-Theochem
1992
Empirical Corrections of Scf Geometries with Special Examples from 4-21g Calculations
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1992
Ab initio studies of structural features not easily amenable to experiment. 73. Structure-Conformation Relations in some Substituted Ethane Derivatives
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1991
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1991
On the use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide and Oligopeptide Studies in Empirical Peptide Modeling
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1991
The Case of Glycine Continued - some Contradictory Scf Results
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1991
The Mutation of Chemistry - the Rising Importance of Ab-Initio Computational Techniques in Chemical-Research
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1991
Ab initio Calculations of Structural Features Not Easily Amenable to Experiment .68. Structural Trends in some Substituted Nitriles and Acetylenes
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1990
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-Structure
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1990
Ab initio studies of structural features not easily amenable to experiment. 69. Conformational-Analysis and Structural Study of Cysteine
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1990
Ab initio studies of structural features not easily amenable to experiment. 71. Conformational analysis and structural study of valine and threonine
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1990
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 Lengths
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1990
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 Amide
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1989
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 Data
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1989
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 Functions
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1989
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 Butan
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1989
Ab initio studies of structural features not easily amenable to experiment. 60. Comparison of the Molecular-Structures of some Axial and Equatorial Monosubstituted Cyclohexanes
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1988
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 Results
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1988
Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amide
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1987
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)hexane
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1987
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]2X
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1987
Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl choline
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1986
Ab initio studies of structural features not easily amenable to experiment. 49. Conformational-Analysis and Molecular-Structures of Ethylenediamine and Aminoethanol
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1986
Ab initio studies of structural features not easily amenable to experiment. 50. Standard Geometry Functions for Ethanol, Ethylamine, Propanol and Propylamine
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1986
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-Hydrocarbons
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1986
Comparison of the electron diffraction and ab initio structures of neopentane and di-tert-butyl methane
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1986
Predictions of Relative Structural Trends from Ab initio Derived Standard Geometry Functions
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1986
Ab initio studies of structural features not easily amenable to experiment - Conformational-Analysis and Molecular-Structures of Valine Methyl-Ester
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1985
Ab initio studies of structural features not easily amenable to experiment. 41. Molecular Geometries of Hydrogen-Bonded 6-Membered Ring Structures of Glycerol
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1985
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-ether
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1985
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 Relax
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1985
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 Acetaldehyde
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1985
Ab initio studies of structural features not easily amenable to experiment. 31. Conformational-Analysis and Molecular-Structures of Ethylene-Glycol
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1984
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 Acetate
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1984
Ab initio studies of structural features not easily amenable to experiment. 37. Structural and Conformational Investigations of the Dicarbonyls Glyoxal, Biacetyl and Oxalic-Acid
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1984
Ab initio studies of structural features not easily amenable to experiment. 39. Conformational-Analysis of Glycine and Alanine
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1984
Ab initio studies of structural features not easily amenable to experiment. 40. Structural and Conformational Investigations of 2-Butanone and 2-Pentanone
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1984
Gradients in coupled-pair theories
Pulay, Peter
Journal of Molecular Structure-Theochem
1983
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 ge
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1983
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 Hydrates
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
Ab initio studies of structural features not easily amenable to experiment. 16. some Characteristic Structural Aspects of Non-Cyclic Hydrocarbons
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
Ab initio studies of structural features not easily amenable to experiment. 19. Molecular-Structures and Conformational-Analysis of 2-Aminoethanol
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
Ab initio studies of structural features not easily amenable to experiment. 20. Structural Aspects of Ethyl Groups
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
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 Cyclohexane
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
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 Alanine
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
Estimates for Systematic Empirical Corrections of Consistent 4-21g Abinitio Geometries and their Correlations to Total Energy Group Increments
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1982
Ab initio studies of structural features not easily amenable to experiment. 13. Structural Consequences of Methyl Hyper-Conjugation in some Ch3c(=x)y Systems
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
Ab initio studies of structural features not easily amenable to experiment. 14. Complete Ab initio Equilibrium Structures of some Conformations of Dimethoxymethane
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
Ab initio studies of structural features not easily amenable to experiment. 3. The influence of lone pair orbital interactions on molecular structure
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
Ab initio studies of structural features not easily amenable to experiment. 4. Molecular structure and conformational analysis of carbonic acid
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
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 Group
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
Ab initio studies of structural features not easily amenable to experiment. 7. Molecular-Structure and Conformational-Analysis of Urea and Carbamic Acid
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
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-Atoms
Schäfer, Lothar
Journal of Molecular Structure-Theochem
1981
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