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There are 24949 results for: content related to: The 13th V. A. Fock meeting on quantum and computational chemistry

  1. You have full text access to this OnlineOpen article
    Why do molecules echo atomic periodicity?

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2078–2089, Ray Hefferlin, Jonathan Sackett and Jeremy Tatum

    Article first published online : 30 MAY 2013, DOI: 10.1002/qua.24469

  2. Intermolecular interactions in uracil–nitrous acid complexes: structures, binding energy, topological properties, and nuclear magnetic resonance study

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2361–2371, Batoul Makiabadi, Mohammad Zakarianejad, Sotoodeh Bagheri, Hamid Reza Masoodi and Raziyeh Sadaat Aghaie

    Article first published online : 13 MAY 2013, DOI: 10.1002/qua.24461

  3. You have free access to this content
    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

    Article first published online : 18 MAY 2013, DOI: 10.1002/qua.24462

  4. Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2379–2384, Dan Li, Yuliang Wang, Jun Wang and Yingtao Zhao

    Article first published online : 22 MAY 2013, DOI: 10.1002/qua.24468

  5. Electronic structure of francium

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2070–2077, Alexander P. Koufos and Dimitrios A. Papaconstantopoulos

    Article first published online : 13 MAY 2013, DOI: 10.1002/qua.24466

  6. Theoretical study on keto–enol tautomerism and isomerization in pyruvic acid

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2372–2378, Younes Valadbeigi and Hossein Farrokhpour

    Article first published online : 16 MAY 2013, DOI: 10.1002/qua.24467

  7. Effect of hydrogen gas impurities on the hydrogen dissociation on iron surface

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 626–635, Aleksandar Staykov, Junichiro Yamabe and Brian P. Somerday

    Article first published online : 21 FEB 2014, DOI: 10.1002/qua.24633

  8. A density functional study on the pKa of small polyprotic molecules

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1128–1134, Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano and Yasuteru Shigeta

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24631

  9. Molecular switch properties of 7-hydroxyquinoline compounds

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1135–1145, András Csehi, Gábor J. Halász and Ágnes Vibók

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24639

  10. Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computations

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2355–2360, Feng Yu

    Article first published online : 9 MAY 2013, DOI: 10.1002/qua.24460

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    Perspectives of APSG-based multireference perturbation theories

    International Journal of Quantum Chemistry

    Volume 114, Issue 16, August 15, 2014, Pages: 1048–1052, Péter Jeszenszki, Péter R. Nagy, Tamás Zoboki, Ágnes Szabados and Péter R. Surján

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24634

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    The chemical physics of unconventional superconductivity

    International Journal of Quantum Chemistry

    Volume 114, Issue 16, August 15, 2014, Pages: 1053–1059, Sumitendra Mazumdar and Rudolf Torsten Clay

    Article first published online : 20 FEB 2014, DOI: 10.1002/qua.24637

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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

    Article first published online : 11 MAR 2014, DOI: 10.1002/qua.24658

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    Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1102–1107, Erik D. Hedegård, Hans Jørgen Aa. Jensen and Jacob Kongsted

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24632

  15. 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

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24481

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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

    Article first published online : 23 MAY 2014, DOI: 10.1002/qua.24703

  17. Convergence of the bipolar expansion for the coulomb potential

    International Journal of Quantum Chemistry

    Volume 114, Issue 16, August 15, 2014, Pages: 1073–1078, Harris J. Silverstone

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24630

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    Chemical reaction with two different elementary transition states

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1162–1168, Shmuel Zilberg

    Article first published online : 3 MAR 2014, DOI: 10.1002/qua.24638

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    Beyond pairwise additivity in London dispersion interactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1157–1161, John F. Dobson

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24635

  20. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24547