Search Results

There are 4001 results for: content related to: Automated discovery of chemically reasonable elementary reaction steps

  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

    Article first published online : 28 APR 2014, DOI: 10.1002/jcc.23608

  2. 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

    Article first published online : 30 DEC 2013, DOI: 10.1002/jcc.23515

  3. 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

  4. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2079–2090, Sérgio F. Sousa, Gaspar R. P. Pinto, António J. M. Ribeiro, João T. S. Coimbra, Pedro A. Fernandes and Maria João Ramos

    Article first published online : 25 JUN 2013, DOI: 10.1002/jcc.23349

  5. 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

    Article first published online : 16 AUG 2013, DOI: 10.1002/jcc.23412

  6. A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity

    Journal of Computational Chemistry

    Volume 34, Issue 28, 30 October 2013, Pages: 2430–2445, Annia Galano and Juan Raúl Alvarez-Idaboy

    Article first published online : 13 AUG 2013, DOI: 10.1002/jcc.23409

  7. 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

    Article first published online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  8. Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models

    Journal of Computational Chemistry

    Volume 35, Issue 17, 30 June 2014, Pages: 1302–1316, Kin-Yiu Wong, Yuqing Xu and Darrin M. York

    Article first published online : 20 MAY 2014, DOI: 10.1002/jcc.23628

  9. 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

    Article first published online : 13 APR 2015, DOI: 10.1002/jcc.23906

  10. 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

  11. 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

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23490

  12. 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

    Article first published online : 26 AUG 2013, DOI: 10.1002/jcc.23391

  13. Computational protein design: The proteus software and selected applications

    Journal of Computational Chemistry

    Volume 34, Issue 28, 30 October 2013, Pages: 2472–2484, Thomas Simonson, Thomas Gaillard, David Mignon, Marcel Schmidt am Busch, Anne Lopes, Najette Amara, Savvas Polydorides, Audrey Sedano, Karen Druart and Georgios Archontis

    Article first published online : 26 AUG 2013, DOI: 10.1002/jcc.23418

  14. 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

    Article first published online : 27 APR 2015, DOI: 10.1002/jcc.23905

  15. 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

  16. Pairwise decomposition of an MMGBSA energy function for computational protein design

    Journal of Computational Chemistry

    Volume 35, Issue 18, 5 July 2014, Pages: 1371–1387, Thomas Gaillard and Thomas Simonson

    Article first published online : 23 MAY 2014, DOI: 10.1002/jcc.23637

  17. 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

  18. QuanPol: A full spectrum and seamless QM/MM program

    Journal of Computational Chemistry

    Volume 34, Issue 32, 15 December 2013, Pages: 2816–2833, Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai and Hui Li

    Article first published online : 30 SEP 2013, DOI: 10.1002/jcc.23435

  19. 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

  20. 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

    Article first published online : 12 NOV 2015, DOI: 10.1002/jcc.24221