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There are 50505 results for: content related to: Electronic confinement effects on the reaction field type calculations of solvent effects

  1. You have full text access to this OnlineOpen article
    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2110–2142, Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang and Richard A. Friesner

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24481

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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

  3. Nonstationarity and related measures for time-dependent hartree–fock and multiconfigurational models

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2489–2505, Anatoliy V. Luzanov

    Version of Record online : 9 JUN 2013, DOI: 10.1002/qua.24487

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    Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1232–1249, Kathrin H. Hopmann

    Version of Record online : 18 FEB 2015, DOI: 10.1002/qua.24882

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    Generalized time-dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 9, May 5, 2015, Pages: 550–563, Wanzhen Liang, Huili Ma, Hang Zang and Chuanxiang Ye

    Version of Record online : 27 NOV 2014, DOI: 10.1002/qua.24824

  6. An effective Coarse-grained model for biological simulations: Recent refinements and validations

    Proteins: Structure, Function, and Bioinformatics

    Volume 82, Issue 7, July 2014, Pages: 1168–1185, Spyridon Vicatos, Anna Rychkova, Shayantani Mukherjee and Arieh Warshel

    Version of Record online : 6 DEC 2013, DOI: 10.1002/prot.24482

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

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    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

  12. Electrocardiographic left atrial abnormality and stroke subtype in the atherosclerosis risk in communities study

    Annals of Neurology

    Volume 78, Issue 5, November 2015, Pages: 670–678, Hooman Kamel, Wesley T. O'Neal, Peter M. Okin, Laura R. Loehr, Alvaro Alonso and Elsayed Z. Soliman

    Version of Record online : 31 AUG 2015, DOI: 10.1002/ana.24482

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    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Version of Record online : 7 AUG 2013, DOI: 10.1002/qua.24528

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    Basics of the spin Hamiltonian formalism

    International Journal of Quantum Chemistry

    Volume 114, Issue 22, November 15, 2014, Pages: 1495–1512, Mohammad Mostafanejad

    Version of Record online : 18 JUN 2014, DOI: 10.1002/qua.24721

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    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1364–1392, Paolo Lazzeretti

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24662

  16. Isotopic Reconstruction of the Late Longshan Period (ca. 4200–3900 BP) Dietary Complexity before the Onset of State-Level Societies at the Wadian Site in the Ying River Valley, Central Plains, China

    International Journal of Osteoarchaeology

    Volume 26, Issue 5, September/October 2016, Pages: 808–817, X-L. Chen, Y-M. Fang, Y-W. Hu, Y-F. Hou, P. Lü, J. Yuan, G-D. Song, B. T. Fuller and M. P. Richards

    Version of Record online : 17 AUG 2015, DOI: 10.1002/oa.2482

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    Dioxygen spectra and bioactivation

    International Journal of Quantum Chemistry

    Volume 113, Issue 14, 15 July 2013, Pages: 1847–1867, Boris F. Minaev, N. Arul Murugan and Hans Ågren

    Version of Record online : 25 JAN 2013, DOI: 10.1002/qua.24390

  18. Deflation techniques in quantum chemistry: Excited states from ground states

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2478–2488, Ramón Alain Miranda-Quintana and Marco Martínez González

    Version of Record online : 12 JUN 2013, DOI: 10.1002/qua.24486

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    Milestones in graphical bioinformatics

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2413–2446, Milan Randić, Marjana Novič and Dejan Plavšić

    Version of Record online : 7 JUN 2013, DOI: 10.1002/qua.24479

  20. A posteriori analysis and adaptive error control for operator decomposition solution of coupled semilinear elliptic systems

    International Journal for Numerical Methods in Engineering

    Volume 94, Issue 9, 1 June 2013, Pages: 826–849, V. Carey, D. Estep and S. Tavener

    Version of Record online : 4 APR 2013, DOI: 10.1002/nme.4482