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There are 13090 results for: content related to: Ab Initio Diabatic energies and dipole moments of the electronic states of RbLi molecule

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    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. 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. Is the DPT tautomerization of the long A·G Watson–Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 451–466, Ol'ha O. Brovarets', Roman O. Zhurakivsky and Dmytro M. Hovorun

    Version of Record online : 30 DEC 2013, DOI: 10.1002/jcc.23515

  4. Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches

    Journal of Computational Chemistry

    Volume 34, Issue 30, 15 November 2013, Pages: 2577–2590, Ol'ha O. Brovarets' and Dmytro M. Hovorun

    Version of Record online : 16 AUG 2013, DOI: 10.1002/jcc.23412

  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. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2

    Journal of Computational Chemistry

    Volume 37, Issue 11, April 30, 2016, Pages: 1005–1018, M. Witte, U. Gerstmann, A. Neuba, G. Henkel and W. G. Schmidt

    Version of Record online : 24 JAN 2016, DOI: 10.1002/jcc.24289

  14. Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2327–2344, Sebastian Kozuch and Jan M. L. Martin

    Version of Record online : 26 AUG 2013, DOI: 10.1002/jcc.23391

  15. 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

    Version of Record online : 11 MAY 2013, DOI: 10.1002/jcc.23315

  16. 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

    Version of Record online : 4 APR 2013, DOI: 10.1002/jcc.23278

  17. DOCK 6: Impact of new features and current docking performance

    Journal of Computational Chemistry

    Volume 36, Issue 15, June 5, 2015, Pages: 1132–1156, William J. Allen, Trent E. Balius, Sudipto Mukherjee, Scott R. Brozell, Demetri T. Moustakas, P. Therese Lang, David A. Case, Irwin D. Kuntz and Robert C. Rizzo

    Version of Record online : 27 APR 2015, DOI: 10.1002/jcc.23905

  18. Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

    Journal of Computational Chemistry

    Volume 38, Issue 10, April 15, 2017, Pages: 645–658, Mina Jafari and Paul M. Zimmerman

    Version of Record online : 28 JAN 2017, DOI: 10.1002/jcc.24720

  19. All-atom polarizable force field for DNA based on the classical drude oscillator model

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1219–1239, Alexey Savelyev and Alexander D. MacKerell Jr.

    Version of Record online : 18 APR 2014, DOI: 10.1002/jcc.23611

  20. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species

    Journal of Computational Chemistry

    Volume 38, Issue 18, July 5, 2017, Pages: 1640–1654, Dariusz W. Szczepanik, Miquel Solà, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch, Tadeusz M. Krygowski and Halina Szatylowicz

    Version of Record online : 24 APR 2017, DOI: 10.1002/jcc.24805