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There are 11030 results for: content related to: Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities

  1. Attractive electron–electron interactions within robust local fitting approximations

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1486–1496, Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, Roland Lindh, Francesco Aquilante, Simen Reine and Thomas Bondo Pedersen

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23284

  2. Toward quantitative estimates of binding affinities for protein–ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route

    Journal of Computational Chemistry

    Volume 34, Issue 18, 5 July 2013, Pages: 1561–1576, Paolo Nicolini, Diego Frezzato, Cristina Gellini, Marco Bizzarri and Riccardo Chelli

    Article first published online : 26 APR 2013, DOI: 10.1002/jcc.23286

  3. 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

    Article first published online : 12 NOV 2013, DOI: 10.1002/jcc.23485

  4. 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

    Article first published online : 24 MAY 2013, DOI: 10.1002/jcc.23328

  5. On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1446–1455, Aggelos Avramopoulos, Heribert Reis, Josep M. Luis and Manthos G. Papadopoulos

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23280

  6. Pipek–Mezey localization of occupied and virtual orbitals

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1456–1462, Ida-Marie H⊘yvik, Branislav Jansik and Poul J⊘rgensen

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23281

  7. GALAMOST: GPU-accelerated large-scale molecular simulation toolkit

    Journal of Computational Chemistry

    Volume 34, Issue 25, 30 September 2013, Pages: 2197–2211, You-Liang Zhu, Hong Liu, Zhan-Wei Li, Hu-Jun Qian, Giuseppe Milano and Zhong-Yuan Lu

    Article first published online : 27 JUN 2013, DOI: 10.1002/jcc.23365

  8. Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1508–1526, Peter Schwerdtfeger, Lukas Wirz and James Avery

    Article first published online : 4 APR 2013, DOI: 10.1002/jcc.23278

  9. Modeling peptide binding to anionic membrane pores

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1463–1475, Yi He, Lidia Prieto and Themis Lazaridis

    Article first published online : 11 APR 2013, DOI: 10.1002/jcc.23282

  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

    Article first published online : 13 JUN 2014, DOI: 10.1002/jcc.23651

  11. Free-energy differences between states with different conformational ensembles

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1398–1408, Jose Antonio Garate and Chris Oostenbrink

    Article first published online : 23 MAR 2013, DOI: 10.1002/jcc.23276

  12. 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

    Article first published online : 24 MAY 2013, DOI: 10.1002/jcc.23306

  13. Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1476–1485, Marco De La Pierre, Cédric Carteret, Roberto Orlando and Roberto Dovesi

    Article first published online : 4 APR 2013, DOI: 10.1002/jcc.23283

  14. 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

    Article first published online : 16 MAY 2013, DOI: 10.1002/jcc.23312

  15. 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

    Article first published online : 10 MAY 2013, DOI: 10.1002/jcc.23310

  16. Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1719–1734, Christiane Regina Soares Brasil, Alexandre Claudio Botazzo Delbem and Fernando Luís Barroso da Silva

    Article first published online : 11 MAY 2013, DOI: 10.1002/jcc.23315

  17. 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

    Article first published online : 28 APR 2014, DOI: 10.1002/jcc.23608

  18. 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

    Article first published online : 3 AUG 2014, DOI: 10.1002/jcc.23701

  19. 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

    Article first published online : 4 JUL 2014, DOI: 10.1002/jcc.23674

  20. Electron localizability indicators from spinor wavefunctions

    Journal of Computational Chemistry

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

    Article first published online : 17 JAN 2014, DOI: 10.1002/jcc.23524