Search Results

There are 6319 results for: content related to: Success and pitfalls of the dielectric continuum model in quantum chemical calculations

  1. Papain in aqueous solution and the role of Asp-158 in the mechanism: An Ab InitioSCF + DRF + BEM study

    International Journal of Quantum Chemistry

    Volume 40, Issue S18, 1991, Pages: 49–59, J. P. Dijkman and P. Th. Van Duijnen

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560400710

  2. Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules

    International Journal of Quantum Chemistry

    Volume 60, Issue 6, 1996, Pages: 1111–1132, Piet Th. Van Duijnen and Alex H. de Vries

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:6<1111::AID-QUA2>3.0.CO;2-2

  3. Solvatochromism of the π* [LEFTWARDS ARROW] n transition of acetone by combined quantum mechanical—classical mechanical calculations

    International Journal of Quantum Chemistry

    Volume 57, Issue 6, 15 March 1996, Pages: 1067–1076, Alex H. De Vries and Piet Th. Van Duijnen

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)57:6<1067::AID-QUA5>3.0.CO;2-R

  4. Properties and Spectroscopies

    Continuum Solvation Models in Chemical Physics: From Theory to Applications

    Joanna Sadlej, Magdalena Pecul, Vincenzo Barone, Paola Cimino, Michele Pavone, Chiara Cappelli, Philip J. Stephens, Frank J. Devlin, Kenneth Ruud, Werner Hug, Roberto Cammi, Benedetta Mennucci, Antonio Rizzo, Alberta Ferrarini, Hans Ågren, Kurt V. Mikkelsen, Stefano Corni, Luca Frediani, Pages: 125–312, 2007

    Published Online : 7 DEC 2007, DOI: 10.1002/9780470515235.ch2

  5. Utopia dielectrica

    International Journal of Quantum Chemistry

    Volume 56, Issue S29, 25 February/4 March 1995, Pages: 523–531, Piet Th. Van Duijnen and Alex H. De Vries

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560560855

  6. Implementation of reaction field methods in quantum chemistry computer codes

    Journal of Computational Chemistry

    Volume 16, Issue 1, January 1995, Pages: 37–55, A. H. De Vries, P. Th. Van Duijnen, A. H. Juffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga and B. T. Thole

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540160105

  7. Intermolecular interactions with the direct reaction field method

    International Journal of Quantum Chemistry

    Volume 38, Issue 2, August 1990, Pages: 181–189, P. Th. Van Duijnen and J. A. C. Rullmann

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560380213

  8. Active-site α-helix in papain and the stability of the ion pair RS ··· ImH+.Ab initio molecular orbital study

    International Journal of Quantum Chemistry

    Volume 17, Issue 4, April 1980, Pages: 651–671, P. Th. van Duijnen, B. Th. Thole, Ria Broer and W. C. Nieuwpoort

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560170407

  9. Atomic radii in molecules for use in a polarizable force field

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1763–1772, Marcel Swart and Piet TH. Van Duijnen

    Article first published online : 8 JUL 2010, DOI: 10.1002/qua.22855

  10. Molecular integrals over generalized gaussian basis sets

    International Journal of Quantum Chemistry

    Volume 8, Issue 2, March 1974, Pages: 179–191, P. Th. Van Duijnen

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560080205

  11. Acid-Base Proton Transfer and Ion Pair Formation in Solution

    Advances in Chemical Physics, Volume 110

    Koji Ando, James T. Hynes, Pages: 381–430, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141694.ch6

  12. Beyond the Continuum Approach

    Continuum Solvation Models in Chemical Physics: From Theory to Applications

    Modesto Orozco, Ivan Marchán, Ignacio Soteras, Thom Vreven, Keiji Morokuma, Kurt V. Mikkelsen, Alberto Milani, Matteo Tommasini, Mirella Del Zoppo, Chiara Castiglioni, Manuel A. Aguilar, Maria L. Sánchez, M. Elena Martín, Ignacio Fdez. Galván, Hirofumi Sato, Pages: 499–605, 2007

    Published Online : 7 DEC 2007, DOI: 10.1002/9780470515235.ch4

  13. Do parallel β-strands have dipole moments? An ab initio molecular-orbital-direct reaction field study

    Biopolymers

    Volume 24, Issue 5, May 1985, Pages: 735–745, P. Th. Van Duijnen, Jeltje C. De Jager and B. T. Thole

    Article first published online : 1 FEB 2004, DOI: 10.1002/bip.360240502

  14. Atomic charge models for polypeptides derived from ab initio calculations

    Journal of Computational Chemistry

    Volume 10, Issue 4, June 1989, Pages: 479–487, M. N. Bellido and J. A. C. Rullmann

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540100405

  15. Chemical Reactivity in the Ground and the Excited State

    Continuum Solvation Models in Chemical Physics: From Theory to Applications

    Maurizio Cossi, Nadia Rega, Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal, F. Javier Luque, Donald G. Truhlar, Josefredo R. Pliego, Branka M. Ladanyi, Marshall D. Newton, Wolfgang Domcke, Andrzej L. Sobolewski, Damien Laage, Irene Burghardt, James T. Hynes, Maurizio Persico, Giovanni Granucci, Vanessa M. Huxter, Gregory D. Scholes, Carles Curutchet, Pages: 313–497, 2007

    Published Online : 7 DEC 2007, DOI: 10.1002/9780470515235.ch3

  16. Note on the oxygen lone-pair densities observed in trans-2,5-dimethyl-3-hexene-2,5-diol hemihydrate, C8H16O2.1/2H2O

    Acta Crystallographica Section B

    Volume 39, Issue 5, October 1983, Pages: 646–647, R. J. Van Der Wal, P. Th. Van Duijnen and A. Vos

    DOI: 10.1107/S0108768183003109

  17. Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials

    Reviews in Computational Chemistry, Volume 7

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 119–185, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125847.ch3

  18. The effects of solvent screening in quantum mechanical calculations in protein systems

    Journal of Computational Chemistry

    Volume 15, Issue 11, November 1994, Pages: 1217–1227, K. Baldridge, R. Fine and A. Hagler

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540151104

  19. A theoretical study of the effect of primary and secondary structure elements on the proton transfer in papain

    International Journal of Quantum Chemistry

    Volume 35, Issue 1, January 1989, Pages: 241–252, Johannes P. Dijkman, Roman Osman and Harel Weinstein

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560350116

  20. Ab Initio investigation of the structure of hydrogen halide-amine complexes in the gas phase and in a polarizable medium

    International Journal of Quantum Chemistry

    Volume 32, Issue S14, 14 March 1987, Pages: 47–56, Ingrid J. Kurnig and Steve Scheiner

    Article first published online : 16 APR 2008, DOI: 10.1002/qua.560320809