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There are 830657 results for: content related to: Understanding the oxidation of the tricarbon radical C 3 H: A reaction pathway survey

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    An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 700–721, Xiang-Yuan Li

    Version of Record online : 4 APR 2015, DOI: 10.1002/qua.24901

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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

  3. Exploration on the structure, stability, and isomerization of planar CnB5 (n = 1−7) clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2514–2522, Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu and Xiaohua Lu

    Version of Record online : 11 JUN 2013, DOI: 10.1002/qua.24491

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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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    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

  6. You have full text access to this OnlineOpen article
    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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    First-principles approaches for strongly correlated materials: A theoretical chemistry perspective

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 722–730, Hong Jiang

    Version of Record online : 22 MAR 2015, DOI: 10.1002/qua.24905

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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

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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

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    Introduction to special section: Stress transfer, earthquake triggering, and time-dependent seismic hazard

    Journal of Geophysical Research: Solid Earth (1978–2012)

    Volume 110, Issue B5, May 2005, Sandy Steacy, Joan Gomberg and Massimo Cocco

    Version of Record online : 13 MAY 2005, DOI: 10.1029/2005JB003692

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    Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1327–1349, António J. C. Varandas

    Version of Record online : 21 NOV 2013, DOI: 10.1002/qua.24580

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    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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    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

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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

  15. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24624

  16. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 345–360, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

    Version of Record online : 19 NOV 2013, DOI: 10.1002/qua.24572

  17. The role of the human microbiome in otolaryngology–head and neck surgery: A contemporary review

    The Laryngoscope

    Volume 124, Issue 6, June 2014, Pages: 1352–1357, Paul Hong, Cindy M. Liu, Lora Nordstrom and Anil K. Lalwani

    Version of Record online : 6 DEC 2013, DOI: 10.1002/lary.24490

  18. The Many Lives of CTIP2: From AIDS to Cancer and Cardiac Hypertrophy

    Journal of Cellular Physiology

    Volume 229, Issue 5, May 2014, Pages: 533–537, Valentin Le Douce, Thomas Cherrier, Raphael Riclet, Olivier Rohr and Christian Schwartz

    Version of Record online : 21 JAN 2014, DOI: 10.1002/jcp.24490

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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