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There are 11119 results for: content related to: Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO

  1. Improved partition–expansion of two-center distributions involving slater functions

    Journal of Computational Chemistry

    Volume 34, Issue 21, 5 August 2013, Pages: 1800–1809, Rafael López, Guillermo Ramírez, Ignacio Ema and Jaime Fernández Rico

    Version of Record online : 24 MAY 2013, DOI: 10.1002/jcc.23306

  2. 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

  3. 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

  4. Quantum supercharger library: Hyper-parallelism of the Hartree–Fock method

    Journal of Computational Chemistry

    Volume 36, Issue 18, July 5, 2015, Pages: 1399–1409, Kyle D. Fernandes, C. Alicia Renison and Kevin J. Naidoo

    Version of Record online : 14 MAY 2015, DOI: 10.1002/jcc.23936

  5. Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1517–1527, Masao Hayami, Junji Seino and Hiromi Nakai

    Version of Record online : 3 JUN 2014, DOI: 10.1002/jcc.23646

  6. 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

  7. 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

  8. 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

  9. 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

  10. You have full text access to this OnlineOpen article
    Differential geometric analysis of alterations in MH α-helices

    Journal of Computational Chemistry

    Volume 34, Issue 21, 5 August 2013, Pages: 1862–1879, Birgit Hischenhuber, Hans Havlicek, Jelena Todoric, Sonja Höllrigl-Binder, Wolfgang Schreiner and Bernhard Knapp

    Version of Record online : 24 MAY 2013, DOI: 10.1002/jcc.23328

    Corrected by:

    Corrigendum: Corrigendum: Differential geometric analysis of alterations in MH α-helices

    Vol. 34, Issue 32, 2834, Version of Record online: 12 OCT 2013

  11. Low-memory iterative density fitting

    Journal of Computational Chemistry

    Volume 36, Issue 20, July 30, 2015, Pages: 1521–1535, Lukáš Grajciar

    Version of Record online : 8 JUN 2015, DOI: 10.1002/jcc.23961

  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. Multireference space without first solving the configuration interaction problem

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 313–323, Vitaly N. Glushkov and Xavier Assfeld

    Version of Record online : 3 DEC 2013, DOI: 10.1002/jcc.23502

  16. Electron localizability indicators from spinor wavefunctions

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 565–585, Alexey I. Baranov

    Version of Record online : 17 JAN 2014, DOI: 10.1002/jcc.23524

  17. 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

  18. 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

  19. 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

  20. 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