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There are 14039 results for: content related to: A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH 3 Cl + Cl − exchange reaction and gas phase protonation of polyethers

  1. 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

  2. The ONIOM method: its foundation and applications to metalloenzymes and photobiology

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 327–350, Lung Wa Chung, Hajime Hirao, Xin Li and Keiji Morokuma

    Version of Record online : 13 JUL 2011, DOI: 10.1002/wcms.85

  3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 11, Issue 6, July 1990, Pages: 700–733, Martin J. Field, Paul A. Bash and Martin Karplus

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540110605

  4. Energy decomposition scheme for combined ab initio quantum mechanical / molecular mechanical methods

    International Journal of Quantum Chemistry

    Volume 104, Issue 3, 2005, Pages: 328–334, Imre Berente and Gábor Náray-Szabó

    Version of Record online : 11 APR 2005, DOI: 10.1002/qua.20571

  5. Quantum and molecular mechanical Monte Carlo techniques for modeling condensed-phase reactions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 5, September/October 2014, Pages: 422–435, Orlando Acevedo and Wiliiam L. Jorgensen

    Version of Record online : 12 FEB 2014, DOI: 10.1002/wcms.1180

  6. Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set

    Journal of Computational Chemistry

    Volume 17, Issue 4, March 1996, Pages: 386–395, Marek Freindorf and Jiali Gao

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199603)17:4<386::AID-JCC1>3.0.CO;2-Q

  7. A combined quantum chemical/molecular mechanical study of hydrogen-bonded systems

    International Journal of Quantum Chemistry

    Volume 44, Issue 5, 5 November 1992, Pages: 897–930, V. V. Vasilyev, A. A. Bliznyuk and A. A. Voityuk

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560440517

  8. 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

  9. A molecular mechanical model that reproduces the relative energies for chair and twist-boat conformations of 1,3-dioxanes

    Journal of Computational Chemistry

    Volume 16, Issue 2, February 1995, Pages: 243–261, Allison E. Howard, Piotr Cieplak and Peter A. Kollman

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540160211

  10. Development of EQM (engineering qualified model) local oscillator for KA-band satellite transponder

    Microwave and Optical Technology Letters

    Volume 40, Issue 3, 5 February 2004, Pages: 198–200, Keun-Kwan Ryu, Moon-Que Lee, In-Bok Yom and Seong-Pal Lee

    Version of Record online : 16 DEC 2003, DOI: 10.1002/mop.11327

  11. Helical region of the potential energy surface of α-aminoisobutyric acid: A theoretical study

    International Journal of Quantum Chemistry

    Volume 47, Issue 3, 5 August 1993, Pages: 231–238, Carlos Alemán and Juan J. Perez

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560470307

  12. New Insights into the Jahn–Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

    ChemPhysChem

    Volume 4, Issue 9, September 15, 2003, Pages: 931–943, Christian F. Schwenk and Bernd M. Rode

    Version of Record online : 10 SEP 2003, DOI: 10.1002/cphc.200300659

  13. Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential

    Journal of Computational Chemistry

    Volume 26, Issue 12, September 2005, Pages: 1270–1278, Marek Freindorf, Yihan Shao, Thomas R. Furlani and Jing Kong

    Version of Record online : 17 JUN 2005, DOI: 10.1002/jcc.20264

  14. Dipole interaction model predicted π−π* circular dichroism of cyclo(l-Pro)3 using structures created by semi-empirical, ab initio, and molecular mechanics methods

    The Journal of Peptide Research

    Volume 61, Issue 4, April 2003, Pages: 189–201, S.L. Lowe, R.R. Pandey, J. Czlapinski, G. Kie-Adams, M.R. Hoffmann, K.A. Thomasson and Ken S. Pierce

    Version of Record online : 2 APR 2003, DOI: 10.1034/j.1399-3011.2003.00046.x

  15. Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2380–2388, Yingdi Jin, Erin R. Johnson, Xiangqian Hu, Weitao Yang and Hao Hu

    Version of Record online : 6 AUG 2013, DOI: 10.1002/jcc.23401

  16. Combined molecular mechanical and quantum mechanical potential study of a nucleophilic addition reaction in solution

    Journal of Computational Chemistry

    Volume 15, Issue 11, November 1994, Pages: 1311–1318, Haiyan Liu and Yunyu Shi

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540151112

  17. Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases

    Journal of Computational Chemistry

    Volume 22, Issue 10, 30 July 2001, Pages: 1048–1057, Piotr Cieplak, James Caldwell and Peter Kollman

    Version of Record online : 30 MAY 2001, DOI: 10.1002/jcc.1065

  18. Ab initio models for receptor-ligand interactions in proteins. 4. Model assembly study of the catalytic mechanism of triosephosphate isomerase

    Proteins: Structure, Function, and Bioinformatics

    Volume 25, Issue 2, June 1996, Pages: 225–236, Mikael Peräkylä and Tapani A. Pakkanen

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-0134(199606)25:2<225::AID-PROT8>3.0.CO;2-G

  19. Molecular mechanics and conformation

    Halides, Pseudo-Halides and Azides: Volume 1 (1983)

    Saul Patai, Zvi Rappoport, Pages: 1–47, 2010

    Published Online : 16 JAN 2010, DOI: 10.1002/9780470771716.ch1

  20. Development of the force field parameters for phosphoimidazole and phosphohistidine

    Journal of Computational Chemistry

    Volume 25, Issue 11, August 2004, Pages: 1313–1321, Yuri A. Kosinsky, Pavel E. Volynsky, Philippe Lagant, Gerard Vergoten, Ei-Ichiro Suzuki, Alexander S. Arseniev and Roman G. Efremov

    Version of Record online : 10 MAY 2004, DOI: 10.1002/jcc.20055