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There are 140108 results for: content related to: The Emerging Governance of E-Infrastructure

  1. 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

  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. 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

  4. 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

  5. The United States' Experience with the Incident Command System: What We Think We Know and What We Need to Know More About

    Journal of Contingencies and Crisis Management

    Volume 22, Issue 1, March 2014, Pages: 5–17, Jessica Jensen and William L. Waugh Jr

    Version of Record online : 17 FEB 2014, DOI: 10.1111/1468-5973.12034

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

    Version of Record online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  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. 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

  16. 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

    Version of Record online : 25 JUN 2013, DOI: 10.1002/jcc.23349

  17. 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

  18. 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

  19. 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

  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