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There are 1479 results for: content related to: Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes

  1. You have free access to this content
    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

  2. 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

  3. 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

    Version of Record online : 28 APR 2014, DOI: 10.1002/jcc.23608

  4. 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

  5. Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1626–1649, Alexey V. Akimov

    Version of Record online : 26 MAR 2016, DOI: 10.1002/jcc.24367

  6. Free energies of solvation in the context of protein folding: Implications for implicit and explicit solvent models

    Journal of Computational Chemistry

    Volume 37, Issue 7, March 15, 2016, Pages: 629–640, Alexander Cumberworth, Jennifer M. Bui and Jörg Gsponer

    Version of Record online : 12 NOV 2015, DOI: 10.1002/jcc.24235

  7. 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

  8. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules

    Journal of Computational Chemistry

    Volume 37, Issue 16, June 15, 2016, Pages: 1425–1441, Yixiang Cao, Thomas Hughes, Dave Giesen, Mathew D. Halls, Alexander Goldberg, Tati Reddy Vadicherla, Madhavi Sastry, Bhargav Patel, Woody Sherman, Andrew L. Weisman and Richard A. Friesner

    Version of Record online : 25 MAR 2016, DOI: 10.1002/jcc.24350

  9. Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 361–375, Víctor Duarte Alaniz, Tomás Rocha-Rinza and Gabriel Cuevas

    Version of Record online : 2 DEC 2014, DOI: 10.1002/jcc.23798

  10. 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

  11. 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

  12. 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

    Version of Record online : 9 JUL 2014, DOI: 10.1002/jcc.23676

  13. 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

  14. 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

    Version of Record online : 12 NOV 2013, DOI: 10.1002/jcc.23485

  15. 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

    Version of Record online : 29 JUN 2013, DOI: 10.1002/jcc.23364

    Corrected by:

    Erratum: Erratum

    Vol. 54, Issue 10, 2460, Version of Record online: 12 OCT 2013

  16. 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

  17. Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals

    Journal of Computational Chemistry

    Volume 36, Issue 24, September 15, 2015, Pages: 1787–1804, Sergey Kazachenko, Mark Giovinazzo, Kyle Wm. Hall and Natalie M. Cann

    Version of Record online : 15 JUL 2015, DOI: 10.1002/jcc.24000

  18. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  19. 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

  20. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

    Journal of Computational Chemistry

    Volume 36, Issue 26, October 5, 2015, Pages: 1954–1972, Anirban Ghosh, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra

    Version of Record online : 13 AUG 2015, DOI: 10.1002/jcc.24037