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There are 13400 results for: content related to: Quantum mechanical approaches to structurally informed design

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    Potential energy surface as a key to understanding the structure and properties of short-living radical ions of cyclic organic molecules

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 161–173, Lyudmila N. Shchegoleva and Irina V. Beregovaya

    Version of Record online : 27 AUG 2015, DOI: 10.1002/qua.24999

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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

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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

  4. 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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    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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    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

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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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    Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1257–1286, Erika J. Palin, Martin T. Dove, Simon A. T. Redfern, Joaquín Ortega-Castro, Claro Ignacio Sainz-Díaz and Alfonso Hernández-Laguna

    Version of Record online : 23 MAY 2014, DOI: 10.1002/qua.24703

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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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    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1287–1317, Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

    Version of Record online : 11 MAR 2014, DOI: 10.1002/qua.24658

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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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    Application of quantum calculations in the chemical industry—An overview

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 107–136, Peter Deglmann, Ansgar Schäfer and Christian Lennartz

    Version of Record online : 11 NOV 2014, DOI: 10.1002/qua.24811

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    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 618–630, Yu Mao, Hai-Feng Wang and P. Hu

    Version of Record online : 13 DEC 2014, DOI: 10.1002/qua.24844

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    Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H2/HD reaction

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 689–699, Zhigang Sun and Dong H. Zhang

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24895

  17. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 931–942, Alan Miralrio and Luis Enrique Sansores

    Version of Record online : 2 MAY 2014, DOI: 10.1002/qua.24693

  18. 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

  19. Ab initio spectroscopic study for the NaRb molecule in ground and excited states

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 731–747, Maha Chaieb, Héla Habli, Leila Mejrissi, Brahim Oujia and Florent Xavier Gadéa

    Version of Record online : 13 MAR 2014, DOI: 10.1002/qua.24664

  20. 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