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There are 1153 results for: content related to: An extensible interface for QM/MM molecular dynamics simulations with AMBER

  1. 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

  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. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry

    Volume 37, Issue 5, February 15, 2016, Pages: 506–541, Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata and Roland Lindh

    Version of Record online : 12 NOV 2015, DOI: 10.1002/jcc.24221

  14. 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

  15. 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

  16. Stabilization of activated fragments by shell-wise construction of an embedding environment

    Journal of Computational Chemistry

    Florian Krausbeck, Jan-Grimo Sobez and Markus Reiher

    Version of Record online : 25 FEB 2017, DOI: 10.1002/jcc.24749

  17. 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

  18. Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

    Journal of Computational Chemistry

    Volume 38, Issue 3, January 30, 2017, Pages: 178–188, Valter H. Carvalho-Silva, Vincenzo Aquilanti, Heibbe C. B. de Oliveira and Kleber C. Mundim

    Version of Record online : 17 NOV 2016, DOI: 10.1002/jcc.24529

  19. 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

  20. A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure

    Journal of Computational Chemistry

    Volume 36, Issue 30, November 15, 2015, Pages: 2246–2259, Roberto Cammi

    Version of Record online : 21 OCT 2015, DOI: 10.1002/jcc.24206