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There are 3121 results for: content related to: Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5

  1. Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2836–2852, Dimitrios N. Garbounis, Athanassios C. Tsipis and Constantinos A. Tsipis

    Article first published online : 31 MAY 2010, DOI: 10.1002/jcc.21575

  2. The structure and chemical bonding in the N2[BOND]CuX and N2···XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2677–2692, Karolina Kisowska, Slawomir Berski and Zdzislaw Latajka

    Article first published online : 16 MAY 2008, DOI: 10.1002/jcc.21010

  3. Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene

    Journal of Computational Chemistry

    Volume 30, Issue 4, March 2009, Pages: 551–564, Inmaculada Garíca Cuesta, Alfredo Sánchez De Merás, Stefano Pelloni and Paolo Lazzeretti

    Article first published online : 18 AUG 2008, DOI: 10.1002/jcc.21083

  4. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1775–1784, M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo and R. Dovesi

    Article first published online : 5 APR 2011, DOI: 10.1002/jcc.21750

  5. Calculation of binding free energies of inhibitors to plasmepsin II

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1801–1812, Denise Steiner, Chris Oostenbrink, François Diederich, Martina Zürcher and Wilfred F. van Gunsteren

    Article first published online : 12 APR 2011, DOI: 10.1002/jcc.21761

  6. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2722–2736, N. Flocke and V. Lotrich

    Article first published online : 21 MAY 2008, DOI: 10.1002/jcc.21018

  7. Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

    Journal of Computational Chemistry

    Volume 32, Issue 12, September 2011, Pages: 2664–2678, Michel Masella, Daniel Borgis and Philippe Cuniasse

    Article first published online : 6 JUN 2011, DOI: 10.1002/jcc.21846

  8. Franck–Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsClmath image employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1648–1660, Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau and John M. Dyke

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21743

  9. Multigrid solver for the reference interaction site model of molecular liquids theory

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1982–1992, Volodymyr P. Sergiievskyi, Wolfgang Hackbusch and Maxim V. Fedorov

    Article first published online : 31 MAR 2011, DOI: 10.1002/jcc.21783

  10. Steric effects on alkyl cation affinities of maingroup-element hydrides

    Journal of Computational Chemistry

    Volume 32, Issue 4, March 2011, Pages: 681–688, Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra and F. Matthias Bickelhaupt

    Article first published online : 29 SEP 2010, DOI: 10.1002/jcc.21673

  11. Ab initio investigation on the ion-associated species and process in Mg(NO3)2 solution

    Journal of Computational Chemistry

    Volume 31, Issue 15, 30 November 2010, Pages: 2772–2782, Hao Zhang and Yun-Hong Zhang

    Article first published online : 31 MAY 2010, DOI: 10.1002/jcc.21570

  12. Atomic forces for geometry-dependent point multipole and Gaussian multipole models

    Journal of Computational Chemistry

    Volume 31, Issue 15, 30 November 2010, Pages: 2702–2713, Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden and Lee G. Pedersen

    Article first published online : 17 MAY 2010, DOI: 10.1002/jcc.21563

  13. A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanics

    Journal of Computational Chemistry

    Volume 32, Issue 2, 30 January 2011, Pages: 226–239, Kathy L. Phillips, Stanley I. Sandler and Pei C. Chiu

    Article first published online : 26 JUL 2010, DOI: 10.1002/jcc.21608

  14. Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2[BOND]O2, N2[BOND]N2 and O2[BOND]N2

    Journal of Computational Chemistry

    Volume 32, Issue 2, 30 January 2011, Pages: 279–290, Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez and Ramón Hernández-Lamoneda

    Article first published online : 19 JUL 2010, DOI: 10.1002/jcc.21619

  15. Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1771–1784, Adrià Gil, Mariona Sodupe and Juan Bertran

    Article first published online : 17 DEC 2008, DOI: 10.1002/jcc.21178

  16. Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters Cn (n = 4–17)

    Journal of Computational Chemistry

    Volume 33, Issue 1, 5 January 2012, Pages: 93–102, Xu-Geng Guo, Jing-Lai Zhang and Yuan Zhao

    Article first published online : 4 OCT 2011, DOI: 10.1002/jcc.21948

  17. Hydrogen-bond networks in finite ice nanotubes

    Journal of Computational Chemistry

    Volume 32, Issue 1, 15 January 2011, Pages: 99–105, A. M. Tokmachev and R. Dronskowski

    Article first published online : 17 NOV 2010, DOI: 10.1002/jcc.21603

  18. High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 476–491, Daniel K. W. Mok, Foo-Tim Chau, Edmond P. F. Lee and John M. Dyke

    Article first published online : 4 JUN 2009, DOI: 10.1002/jcc.21331

  19. Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches

    Journal of Computational Chemistry

    Volume 30, Issue 14, 15 November 2009, Pages: 2285–2296, Matthias Rupp, Petra Schneider and Gisbert Schneider

    Article first published online : 5 MAR 2009, DOI: 10.1002/jcc.21218

  20. On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

    Journal of Computational Chemistry

    Volume 30, Issue 4, March 2009, Pages: 514–523, Daan P. Geerke, Sandra Luber, Koni H. Marti and Wilfred F. Van Gunsteren

    Article first published online : 5 AUG 2008, DOI: 10.1002/jcc.21070