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There are 1554 results for: content related to: Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. You have full text access to this OnlineOpen article
    Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 227–243, Maria M. Reif and Chris Oostenbrink

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23490

  9. 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

  10. 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

  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. 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

  13. 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

  14. 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

  15. Explicit proton transfer in classical molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 657–671, Maarten G. Wolf and Gerrit Groenhof

    Version of Record online : 5 FEB 2014, DOI: 10.1002/jcc.23536

  16. Topological analysis of the electron delocalization range

    Journal of Computational Chemistry

    Volume 37, Issue 21, August 05, 2016, Pages: 1993–2005, Benjamin G. Janesko

    Version of Record online : 13 JUN 2016, DOI: 10.1002/jcc.24421

  17. 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

  18. Multidimensional persistence in biomolecular data

    Journal of Computational Chemistry

    Volume 36, Issue 20, July 30, 2015, Pages: 1502–1520, Kelin Xia and Guo-Wei Wei

    Version of Record online : 30 MAY 2015, DOI: 10.1002/jcc.23953

  19. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 36, Issue 16, June 15, 2015, Pages: 1196–1212, Shu-Ching Ou, Di Cui, Matthew Wezowicz, Michela Taufer and Sandeep Patel

    Version of Record online : 13 APR 2015, DOI: 10.1002/jcc.23906

  20. 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

    Version of Record online : 5 OCT 2013, DOI: 10.1002/jcc.23450