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There are 7370 results for: content related to: Quantitative investigation of bonding characteristics in ternary Zintl anions: Charge and energy analysis of [Sn 2 E 15 2 (ZnPh)] − (E 15  = Sb, Bi) and [Sn 2 Sb 5 (ZnPh) 2 ] 3−

  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

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

  2. 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

  3. 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

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  4. 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

  5. Modeling of phytochrome absorption spectra

    Journal of Computational Chemistry

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

    Article first published online : 1 MAR 2013, DOI: 10.1002/jcc.23265

  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

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

  7. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 622–632, Amir Karton and Lars Goerigk

    Article first published online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  8. 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

    Article first published online : 21 NOV 2014, DOI: 10.1002/jcc.23778

    Corrected by:

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

    Vol. 36, Issue 24, 1858, Article first published online: 17 JUL 2015

    Corrected by:

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

    Vol. 36, Issue 29, 2208, Article first published online: 28 SEP 2015

  9. 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

  10. A polarizable dipole–dipole interaction model for evaluation of the interaction energies for N[BOND]H···O[DOUBLE BOND]C and C[BOND]H···O[DOUBLE BOND]C hydrogen-bonded complexes

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 415–426, Shu-Shi Li, Cui-Ying Huang, Jiao-Jiao Hao and Chang-Sheng Wang

    Article first published online : 30 OCT 2013, DOI: 10.1002/jcc.23473

  11. 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

  12. 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

  13. 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

    Article first published online : 30 MAY 2015, DOI: 10.1002/jcc.23953

  14. 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

  15. A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 660–669, Simone Morpurgo

    Article first published online : 13 FEB 2015, DOI: 10.1002/jcc.23843

  16. 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

  17. 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

  18. A protocol to evaluate one electron redox potential for iron complexes

    Journal of Computational Chemistry

    Volume 34, Issue 26, 5 October 2013, Pages: 2233–2241, Hyungjun Kim, Joungwon Park and Yoon Sup Lee

    Article first published online : 19 JUL 2013, DOI: 10.1002/jcc.23380

  19. 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

  20. 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