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There are 12484 results for: content related to: First principles calculations of p K a values of amines in aqueous solution: Application to neurotransmitters

  1. Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 673–682, E. Fabiano, Lucian A. Constantin and F. Della Sala

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24042

    Corrected by:

    Erratum: Erratum: Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

    Vol. 113, Issue 10, 1600, Article first published online: 17 FEB 2013

  2. Density functional theory study on magnetic interactions in the V3+ dimer complexes

    International Journal of Quantum Chemistry

    Volume 113, Issue 6, 15 March 2013, Pages: 745–752, Hidenori Suzuki and Chikatoshi Satoko

    Article first published online : 21 MAR 2012, DOI: 10.1002/qua.24067

  3. External source method for Kubo-transformed quantum correlation functions

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 326–329, Atsushi Horikoshi

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24047

  4. Hartree–Fock calculation for excited states

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 690–693, M. Tassi, Iris Theophilou and S. Thanos

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24049

  5. A note on atomic density

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 52–55, Guillermo Ramírez, Rafael López, Ignacio Ema and Jaime Fernández Rico

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24044

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    Rung 3.5 density functionals: Another step on Jacob's ladder

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 83–88, Benjamin G. Janesko

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24256

  7. Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3277–3288, Wenli Zou, Michael Filatov and Dieter Cremer

    Article first published online : 27 APR 2012, DOI: 10.1002/qua.24116

  8. UV–Visible properties of oxicams in solution: A TD-DFT and experimental study

    International Journal of Quantum Chemistry

    Volume 112, Issue 22, 15 November 2012, Pages: 3637–3645, Marco Franco-Pérez, Luis I. Reyes-García, Rosario Moya-Hernández and Rodolfo Gómez-Balderas

    Article first published online : 30 JUL 2012, DOI: 10.1002/qua.24298

  9. Explicit and implicit multi-center integrations

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1573–1583, Wolfhard H. G. Koch

    Article first published online : 29 NOV 2012, DOI: 10.1002/qua.24363

  10. Some formal properties of ensemble density functionals

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1076–1085, Daniel P. Joubert

    Article first published online : 9 MAY 2012, DOI: 10.1002/qua.24150

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    Spin in density-functional theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 23, 5 December 2012, Pages: 3661–3684, Christoph R. Jacob and Markus Reiher

    Article first published online : 22 AUG 2012, DOI: 10.1002/qua.24309

  12. Study of simulation method of time evolution in rigged QED

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 190–202, Kazuhide Ichikawa, Masahiro Fukuda and Akitomo Tachibana

    Article first published online : 7 APR 2012, DOI: 10.1002/qua.24087

  13. Deep nuclear resonant tunneling thermal rate constant calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1722–1734, Salvatore Mandrà, Stéphanie Valleau and Michele Ceotto

    Article first published online : 28 FEB 2013, DOI: 10.1002/qua.24395

  14. Probability current in protein electron transfer: Löwdin population analysis

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3325–3332, Paulo Cesar Peres de Andrade

    Article first published online : 15 JUN 2012, DOI: 10.1002/qua.24197

  15. Some spin and spin-free aspects of coulomb correlation in molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2915–2923, A. V. Luzanov

    Article first published online : 3 APR 2012, DOI: 10.1002/qua.24101

  16. Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1803–1811, Mojtaba Alipour and Afshan Mohajeri

    Article first published online : 12 FEB 2013, DOI: 10.1002/qua.24406

  17. Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

    International Journal of Quantum Chemistry

    Volume 109, Issue 10, 2009, Pages: 2091–2112, Radovan Bast, Hans Jørgen Aa. Jensen and Trond Saue

    Article first published online : 2 APR 2009, DOI: 10.1002/qua.22065

  18. Charge transfer in composites “dielectric + metal nanoparticles”: Effect of electric and magnetic fields

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2904–2914, Mortko Kozhushner and Leonid Trakhtenberg

    Article first published online : 19 MAR 2012, DOI: 10.1002/qua.24073

  19. Computing redox potentials for dyes used in p-type dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3763–3768, Frédéric B. Anne, Nicolas Galland and Denis Jacquemin

    Article first published online : 15 JUN 2012, DOI: 10.1002/qua.24215

  20. CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3205–3215, Luciano N. Vidal and Pedro A. M. Vazquez

    Article first published online : 5 MAY 2012, DOI: 10.1002/qua.24144