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There are 181041 results for: content related to: Ab initio study of proton transfers including effects of electron correlation

  1. SCF Deformation densities and electrostatic potentials of purines and pyrimidines

    International Journal of Quantum Chemistry

    Volume 33, Issue 2, February 1988, Pages: 127–158, M. Eisenstein

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560330206

  2. A theoretical study of torsional flexibility in the active site of aspartic proteinases: Implications for catalysis

    Proteins: Structure, Function, and Bioinformatics

    Volume 24, Issue 3, March 1996, Pages: 322–334, Allan Beveridge

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-0134(199603)24:3<322::AID-PROT5>3.0.CO;2-I

  3. Isomeric structures of protonated ozone: A theoretical study

    Journal of Computational Chemistry

    Volume 1, Issue 1, Spring 1980, Pages: 94–98, Michael Kausch and Paul Von Ragué Schleyer

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540010113

  4. Static deformation densities for cytosine and adenine

    Acta Crystallographica Section B

    Volume 44, Issue 4, August 1988, Pages: 412–426, M. Eisenstein

    DOI: 10.1107/S0108768188002356

  5. Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction

    Journal of Computational Chemistry

    Volume 11, Issue 4, May 1990, Pages: 416–430, F. J. Luque, F. Illas and M. Orozco

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540110403

  6. Theoretical study of the relative stabilities of H+(X)2 and H+(X)3 conformers and their clustering energies: X [DOUBLE BOND] CO and N2

    Journal of Computational Chemistry

    Volume 6, Issue 2, April 1985, Pages: 116–121, Shigeru Ikuta

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540060206

  7. Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

    Journal of Computational Chemistry

    Volume 26, Issue 11, August 2005, Pages: 1131–1147, Jens Antony, Jean-Philip Piquemal and Nohad Gresh

    Version of Record online : 3 JUN 2005, DOI: 10.1002/jcc.20245

  8. The 1:1 glycine zwitterion-water complex: An ab initio electronic structure study

    Journal of Computational Chemistry

    Volume 17, Issue 3, February 1996, Pages: 338–349, Yanbo Ding and Karsten Krogh-Jespersen

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W

  9. A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals X[BOND]NH2, X[BOND]OH, and X[BOND]F and the anions X[BOND]NH and X[BOND]O

    Journal of Computational Chemistry

    Volume 1, Issue 2, Summer 1980, Pages: 118–128, Alan L. Hinde, Addy Pross and Leo Radom

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540010203

  10. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations

    Journal of Computational Chemistry

    Volume 26, Issue 11, August 2005, Pages: 1113–1130, Nohad Gresh, Jean-Philip Piquemal and Morris Krauss

    Version of Record online : 2 JUN 2005, DOI: 10.1002/jcc.20244

  11. Ab initio study of the proton affinity of a number of ortho-substituted pyridines

    Journal of Computational Chemistry

    Volume 10, Issue 3, April/May 1989, Pages: 346–357, J. M. L. Martin, J. P. François and R. Gijbels

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540100308

  12. Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study

    Israel Journal of Chemistry

    Volume 20, Issue 1-2, 1980, Pages: 43–50, Yitzhak Apeloig, Timothy Clark, Alexander J. Kos, Eluvathingal D. Jemmis and Paul V. R. Schleyer

    Version of Record online : 20 NOV 2013, DOI: 10.1002/ijch.198000051

  13. Substituent effects in second-row molecules: Basis set performance in calculations of normal valency phosphorus and sulfur compounds

    Journal of Computational Chemistry

    Volume 5, Issue 6, December 1984, Pages: 612–628, Eric Magnusson

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540050616

  14. Three-Electron bonds. II. SS and SCL three-electron bonds

    Journal of Computational Chemistry

    Volume 3, Issue 1, Spring 1982, Pages: 112–116, Timothy Clark

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540030116

  15. Determination and characterization of a transition structure for water–formaldehyde addition

    Journal of Computational Chemistry

    Volume 4, Issue 4, Winter 1983, Pages: 524–541, Dale Spangler, Ian Henderson Williams and Gerald M. Maggiora

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540040411

  16. Performance of the elongation method with larger basis sets

    International Journal of Quantum Chemistry

    Volume 74, Issue 1, 1999, Pages: 35–47, Gerd Räther, Yuriko Aoki and Akira Imamura

    Version of Record online : 1 JUN 1999, DOI: 10.1002/(SICI)1097-461X(1999)74:1<35::AID-QUA4>3.0.CO;2-T

  17. iATTRACT: Simultaneous global and local interface optimization for protein–protein docking refinement

    Proteins: Structure, Function, and Bioinformatics

    Volume 83, Issue 2, February 2015, Pages: 248–258, Christina E. M. Schindler, Sjoerd J. de Vries and Martin Zacharias

    Version of Record online : 18 DEC 2014, DOI: 10.1002/prot.24728

  18. Pair-excitation MCSCF treatment of small molecules in an optimized Slater–Transform–Preuss basis set

    International Journal of Quantum Chemistry

    Volume 32, Issue 5, November 1987, Pages: 551–562, O. F. Guner, D. D. Shillady, R. M. Ottenbrite, B. K. Rao and E. Yurtsever

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560320502

  19. Ab Initio computed molecular structures and energies of the conformers of glucose

    Journal of Computational Chemistry

    Volume 13, Issue 10, December 1992, Pages: 1255–1261, P.L. Polavarapu and C.S. Ewig

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540131009

  20. An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans- thiolformic acid

    Journal of Computational Chemistry

    Volume 1, Issue 2, Summer 1980, Pages: 167–177, Charles W. Bock, Mendel Trachtman and Philip George

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540010209