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There are 7012 results for: content related to: Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

    Version of Record online : 20 MAY 2014, DOI: 10.1002/jcc.23628

  6. 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

  7. Improving B3LYP heats of formation with three-dimensional molecular descriptors

    Journal of Computational Chemistry

    Volume 37, Issue 13, May 15, 2016, Pages: 1175–1190, Yuwei Zhou, Jianming Wu and Xin Xu

    Version of Record online : 16 FEB 2016, DOI: 10.1002/jcc.24308

  8. 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

  9. 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

  10. Distinguishing between keto–enol and acid–base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants

    Journal of Computational Chemistry

    Volume 35, Issue 30, November 15, 2014, Pages: 2184–2194, Olle Falklöf and Bo Durbeej

    Version of Record online : 16 SEP 2014, DOI: 10.1002/jcc.23735

  11. Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units

    Journal of Computational Chemistry

    Volume 38, Issue 10, April 15, 2017, Pages: 740–752, Baofeng Zhang, Denise Kilburg, Peter Eastman, Vijay S. Pande and Emilio Gallicchio

    Version of Record online : 4 FEB 2017, DOI: 10.1002/jcc.24745

  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. The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 109–120, Panwang Zhou, Jianyong Liu, Keli Han and Guozhong He

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  14. 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

    Version of Record online : 13 AUG 2013, DOI: 10.1002/jcc.23409

  15. Reparameterizations of the χ Torsion and Lennard-Jones σ Parameters Improve the Conformational Characteristics of Modified Uridines

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1576–1588, Indrajit Deb, Rupak Pal, Joanna Sarzynska and Ansuman Lahiri

    Version of Record online : 30 MAR 2016, DOI: 10.1002/jcc.24374

  16. Modeling of phytochrome absorption spectra

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1363–1374, Olle Falklöf and Bo Durbeej

    Version of Record online : 1 MAR 2013, DOI: 10.1002/jcc.23265

  17. 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

  18. 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

  19. 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

  20. Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

    Journal of Computational Chemistry

    Volume 36, Issue 3, January 30, 2015, Pages: 151–163, Jing Huang, Likai Du, Deping Hu and Zhenggang Lan

    Version of Record online : 21 NOV 2014, DOI: 10.1002/jcc.23778

    Corrected by:

    Erratum: Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

    Vol. 36, Issue 29, 2208, Version of Record online: 28 SEP 2015

    Corrected by:

    Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

    Vol. 36, Issue 24, 1858, Version of Record online: 17 JUL 2015