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There are 1212 results for: content related to: Attractive electron–electron interactions within robust local fitting approximations

  1. iVI: An iterative vector interaction method for large eigenvalue problems

    Journal of Computational Chemistry

    Chao Huang, Wenjian Liu, Yunlong Xiao and Mark R. Hoffmann

    Version of Record online : 10 AUG 2017, DOI: 10.1002/jcc.24907

  2. A multipolar approach to the interatomic covalent interaction energy

    Journal of Computational Chemistry

    Volume 38, Issue 11, April 30, 2017, Pages: 816–829, Evelio Francisco, Daniel Menéndez Crespo, Aurora Costales and Ángel Martín Pendás

    Version of Record online : 16 FEB 2017, DOI: 10.1002/jcc.24758

  3. Theoretical insights into the nature of Pt[BOND]Sn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand

    Journal of Computational Chemistry

    Volume 38, Issue 19, July 15, 2017, Pages: 1712–1726, Tamara Papp, László Kollár and Tamás Kégl

    Version of Record online : 10 MAY 2017, DOI: 10.1002/jcc.24815

  4. Optimization of complex slater-type functions with analytic derivative methods for describing photoionization differential cross sections

    Journal of Computational Chemistry

    Volume 38, Issue 12, May 5, 2017, Pages: 910–925, Rei Matsuzaki and Satoshi Yabushita

    Version of Record online : 1 MAR 2017, DOI: 10.1002/jcc.24766

  5. Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking

    Journal of Computational Chemistry

    Volume 36, Issue 20, July 30, 2015, Pages: 1489–1501, Junichi Higo, Bhaskar Dasgupta, Tadaaki Mashimo, Kota Kasahara, Yoshifumi Fukunishi and Haruki Nakamura

    Version of Record online : 4 JUN 2015, DOI: 10.1002/jcc.23948

  6. 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

  7. 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

  8. Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)

    Journal of Computational Chemistry

    Volume 37, Issue 2, January 15, 2016, Pages: 226–236, Sudip Pan, Diego Moreno, Sreyan Ghosh, Pratim K. Chattaraj and Gabriel Merino

    Version of Record online : 1 JUL 2015, DOI: 10.1002/jcc.23986

  9. Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

    Journal of Computational Chemistry

    Volume 38, Issue 13, May 15, 2017, Pages: 957–970, Jesús Jara-Cortés, José Manuel Guevara-Vela, Ángel Martín Pendás and Jesús Hernández-Trujillo

    Version of Record online : 7 MAR 2017, DOI: 10.1002/jcc.24769

  10. 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

  11. Evaluation of atomic pressure in the multiple time-step integration algorithm

    Journal of Computational Chemistry

    Volume 38, Issue 10, April 15, 2017, Pages: 704–713, Yoshimichi Andoh, Noriyuki Yoshii, Atsushi Yamada and Susumu Okazaki

    Version of Record online : 20 JAN 2017, DOI: 10.1002/jcc.24731

  12. You have full text access to this OnlineOpen article
    Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

    Journal of Computational Chemistry

    Volume 38, Issue 6, March 5, 2017, Pages: 319–335, Marco Pagliai, Giordano Mancini, Ivan Carnimeo, Nicola De Mitri and Vincenzo Barone

    Version of Record online : 2 DEC 2016, DOI: 10.1002/jcc.24683

  13. Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

    Journal of Computational Chemistry

    Volume 34, Issue 19, 15 July 2013, Pages: 1686–1696, Yongqing Li, Jiuchuang Yuan, Maodu Chen, Fengcai Ma and Mengtao Sun

    Version of Record online : 10 MAY 2013, DOI: 10.1002/jcc.23310

  14. 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

  15. BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method

    Journal of Computational Chemistry

    Volume 38, Issue 18, July 5, 2017, Pages: 1583–1605, Andrew L. Ferguson

    Version of Record online : 5 MAY 2017, DOI: 10.1002/jcc.24800

  16. An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functions

    Journal of Computational Chemistry

    Volume 38, Issue 17, June 30, 2017, Pages: 1515–1527, Vincent Pohl, Gunter Hermann and Jean Christophe Tremblay

    Version of Record online : 24 APR 2017, DOI: 10.1002/jcc.24792

  17. Calculation of photoionization differential cross sections using complex Gauss-type orbitals

    Journal of Computational Chemistry

    Volume 38, Issue 23, September 5, 2017, Pages: 2030–2040, Rei Matsuzaki and Satoshi Yabushita

    Version of Record online : 15 JUN 2017, DOI: 10.1002/jcc.24848

  18. Generalization of the Schrödinger theory of electrons

    Journal of Computational Chemistry

    Viraht Sahni

    Version of Record online : 1 AUG 2017, DOI: 10.1002/jcc.24888

  19. 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

  20. Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding

    Journal of Computational Chemistry

    Volume 38, Issue 7, March 15, 2017, Pages: 406–418, Yoshio Nishimoto and Dmitri G. Fedorov

    Version of Record online : 23 JAN 2017, DOI: 10.1002/jcc.24693