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There are 17029 results for: content related to: On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF

  1. 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

  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. 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

  4. Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1497–1507, Ahmed A. K. Mohammed, Peter A. Limacher and Benoît Champagne

    Article first published online : 4 APR 2013, DOI: 10.1002/jcc.23285

  5. 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

  6. 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

    Article first published online : 5 OCT 2013, DOI: 10.1002/jcc.23450

  7. 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

  8. Multiscale geometric modeling of macromolecules II: Lagrangian representation

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2100–2120, Xin Feng, Kelin Xia, Zhan Chen, Yiying Tong and Guo-Wei Wei

    Article first published online : 29 JUN 2013, DOI: 10.1002/jcc.23364

    Corrected by:

    Erratum: Erratum

    Article first published online: 12 OCT 2013

  9. Illuminating the origins of spectral properties of green fluorescent proteins via proteochemometric and molecular modeling

    Journal of Computational Chemistry

    Chanin Nantasenamat, Saw Simeon, Wiwat Owasirikul, Napat Songtawee, Maris Lapins, Virapong Prachayasittikul and Jarl E. S. Wikberg

    Article first published online : 12 AUG 2014, DOI: 10.1002/jcc.23708

  10. 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

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23487

  11. 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

  12. 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

    Article first published online : 10 JUL 2014, DOI: 10.1002/jcc.23684

  13. 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

    Article first published online : 9 OCT 2013, DOI: 10.1002/jcc.23446

  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. Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

    Journal of Computational Chemistry

    Jan Wenzel, Michael Wormit and Andreas Dreuw

    Article first published online : 7 AUG 2014, DOI: 10.1002/jcc.23703

  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

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

  17. Valence state parameters of all transition metal atoms in metalloproteins—development of ABEEMσπ fluctuating charge force field

    Journal of Computational Chemistry

    Volume 35, Issue 23, September 5, 2014, Pages: 1690–1706, Zhong-Zhi Yang, Jian-Jiang Wang and Dong-Xia Zhao

    Article first published online : 9 JUL 2014, DOI: 10.1002/jcc.23676

  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

    Article first published online : 29 DEC 2013, DOI: 10.1002/jcc.23516

  19. HomoSAR: Bridging comparative protein modeling with quantitative structural activity relationship to design new peptides

    Journal of Computational Chemistry

    Volume 34, Issue 30, 15 November 2013, Pages: 2635–2646, Mahesh R. Borkar, Raghuvir R. S. Pissurlenkar and Evans C. Coutinho

    Article first published online : 18 SEP 2013, DOI: 10.1002/jcc.23436

  20. A parallel finite element simulator for ion transport through three-dimensional ion channel systems

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2065–2078, Bin Tu, Minxin Chen, Yan Xie, Linbo Zhang, Bob Eisenberg and Benzhuo Lu

    Article first published online : 5 JUN 2013, DOI: 10.1002/jcc.23329