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There are 14775 results for: content related to: Activation of C–H bond in methane by Pd atom from the bonding evolution theory perspective

  1. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1759–1774, Neil Qiang Su, Igor Ying Zhang and Xin Xu

    Version of Record online : 16 MAY 2013, DOI: 10.1002/jcc.23312

  2. Monte carlo simulations of proteins at constant pH with generalized born solvent, flexible sidechains, and an effective dielectric boundary

    Journal of Computational Chemistry

    Volume 34, Issue 31, 5 December 2013, Pages: 2742–2756, Savvas Polydorides and Thomas Simonson

    Version of Record online : 5 OCT 2013, DOI: 10.1002/jcc.23450

  3. You have full text access to this OnlineOpen article
    Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 227–243, Maria M. Reif and Chris Oostenbrink

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23490

  4. Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn–Sham density functional theory model chemistry

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 507–517, Luís P. Viegas and António J. C. Varandas

    Version of Record online : 9 OCT 2013, DOI: 10.1002/jcc.23458

  5. You have full text access to this OnlineOpen article
    Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1165–1198, Chérif F. Matta

    Version of Record online : 28 APR 2014, DOI: 10.1002/jcc.23608

  6. Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 275–289, Marco Heinen, Elshad Allahyarov and Hartmut Löwen

    Version of Record online : 9 OCT 2013, DOI: 10.1002/jcc.23446

  7. SLIM: An improved generalized Born implicit membrane model

    Journal of Computational Chemistry

    Volume 35, Issue 28, October 30, 2014, Pages: 2027–2039, Julia Setzler, Carolin Seith, Martin Brieg and Wolfgang Wenzel

    Version of Record online : 22 SEP 2014, DOI: 10.1002/jcc.23717

  8. A general, recursive, and open-ended response code

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 622–633, Magnus Ringholm, Dan Jonsson and Kenneth Ruud

    Version of Record online : 5 FEB 2014, DOI: 10.1002/jcc.23533

  9. Quantitative structure–property relationship modeling of Grätzel solar cell dyes

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 214–226, Vishwesh Venkatraman, Per-Olof Åstrand and Bjørn Kåre Alsberg

    Version of Record online : 12 NOV 2013, DOI: 10.1002/jcc.23485

  10. Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 670–688, Avijit Sen, Sangita Sen, Pradipta Kumar Samanta and Debashis Mukherjee

    Version of Record online : 16 FEB 2015, DOI: 10.1002/jcc.23851

  11. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  12. Looking for some free energy? Call JEFREE (…)

    Journal of Computational Chemistry

    Volume 35, Issue 25, September 30, 2014, Pages: 1865–1881, Mirco Zerbetto, Andrea Piserchia and Diego Frezzato

    Version of Record online : 3 AUG 2014, DOI: 10.1002/jcc.23701

  13. Electronic stress tensor analysis of molecules in gas phase of CVD process for gesbte alloy

    Journal of Computational Chemistry

    Volume 36, Issue 16, June 15, 2015, Pages: 1240–1251, Hiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa and Akitomo Tachibana

    Version of Record online : 23 APR 2015, DOI: 10.1002/jcc.23920

  14. Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

    Journal of Computational Chemistry

    Volume 35, Issue 23, September 5, 2014, Pages: 1725–1737, Marcela Hrdá, Tomáš Kulich, Michal Repiský, Jozef Noga, Olga L. Malkina and Vladimir G. Malkin

    Version of Record online : 4 JUL 2014, DOI: 10.1002/jcc.23674

  15. A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 427–444, Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira, Xavier Andrade, Michael Pippig, Javier Muguerza, Agustin Arruabarrena and Angel Rubio

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23487

  16. Ermod: Fast and versatile computation software for solvation free energy with approximate theory of solutions

    Journal of Computational Chemistry

    Volume 35, Issue 21, August 5, 2014, Pages: 1592–1608, Shun Sakuraba and Nobuyuki Matubayasi

    Version of Record online : 13 JUN 2014, DOI: 10.1002/jcc.23651

  17. DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements

    Journal of Computational Chemistry

    Volume 35, Issue 24, September 15, 2014, Pages: 1762–1777, Athanassios C. Tsipis

    Version of Record online : 10 JUL 2014, DOI: 10.1002/jcc.23684

  18. Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 361–375, Víctor Duarte Alaniz, Tomás Rocha-Rinza and Gabriel Cuevas

    Version of Record online : 2 DEC 2014, DOI: 10.1002/jcc.23798

  19. Pairwise decomposition of an MMGBSA energy function for computational protein design

    Journal of Computational Chemistry

    Volume 35, Issue 18, 5 July 2014, Pages: 1371–1387, Thomas Gaillard and Thomas Simonson

    Version of Record online : 23 MAY 2014, DOI: 10.1002/jcc.23637

  20. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 467–478, Tonghao Shen, Neil Qiang Su, Anan Wu and Xin Xu

    Version of Record online : 29 DEC 2013, DOI: 10.1002/jcc.23516