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There are 13293 results for: content related to: C RYSTAL14 : A program for the ab initio investigation of crystalline solids

  1. You have full text access to this OnlineOpen article
    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

  2. Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1393–1400, Jaime Fernández Rico, Rafael López, Ignacio Ema and Guillermo Ramírez

    Version of Record online : 3 MAR 2014, DOI: 10.1002/qua.24657

  3. Electronic quantum trajectories in a quantum dot

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 920–930, Ciann-Dong Yang and Shih-Ming Huang

    Version of Record online : 22 APR 2014, DOI: 10.1002/qua.24692

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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

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    Calculation of response properties with the normalized elimination of the small component method

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 993–1005, Michael Filatov, Wenli Zou and Dieter Cremer

    Version of Record online : 14 NOV 2013, DOI: 10.1002/qua.24578

  6. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 937–947, Amlan K. Roy

    Version of Record online : 10 MAY 2015, DOI: 10.1002/qua.24929

  7. Massively parallel MP2-F12 calculations on the K computer

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 333–341, Yu-ya Ohnishi, Kazuya Ishimura and Seiichiro Ten-no

    Version of Record online : 17 NOV 2014, DOI: 10.1002/qua.24819

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    Phase/current information descriptors and equilibrium states in molecules

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1274–1288, Roman F. Nalewajski

    Version of Record online : 10 SEP 2014, DOI: 10.1002/qua.24750

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    Multiscale theory and simulation of plasmon-enhanced molecular optical processes

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1413–1420, David J. Masiello

    Version of Record online : 17 MAY 2014, DOI: 10.1002/qua.24705

  10. Comment on “Density and physical current density functional theory”

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 233–236, Xiao-Yin Pan and Viraht Sahni

    Version of Record online : 26 AUG 2013, DOI: 10.1002/qua.24532

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    Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 838–850, Thomas Weymuth and Markus Reiher

    Version of Record online : 25 APR 2014, DOI: 10.1002/qua.24686

  12. Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu3(P2O6OH)2

    International Journal of Quantum Chemistry

    Volume 115, Issue 6, March 15, 2015, Pages: 406–412, Long-Juan Kong, Guang-Hua Liu, Yu Zhang and Ling Qiang

    Version of Record online : 24 DEC 2014, DOI: 10.1002/qua.24861

  13. 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

    Version of Record online : 19 FEB 2014, DOI: 10.1002/qua.24630

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    Quantal cumulant dynamics for real-time simulations of quantum many-body systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 300–308, Yasuteru Shigeta, Ryuhei Harada, Megumi Kayanuma and Mitsuo Shoji

    Version of Record online : 24 NOV 2014, DOI: 10.1002/qua.24820

  15. NTChem: A high-performance software package for quantum molecular simulation

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 349–359, Takahito Nakajima, Michio Katouda, Muneaki Kamiya and Yutaka Nakatsuka

    Version of Record online : 29 DEC 2014, DOI: 10.1002/qua.24860

  16. Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1212–1219, Debarati Bhattacharya, Nayana Vaval and Sourav Pal

    Version of Record online : 22 APR 2014, DOI: 10.1002/qua.24691

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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

    Version of Record online : 20 FEB 2014, DOI: 10.1002/qua.24637

  18. Guest–host interaction in an aza crown analog

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 708–719, Ranjita Das and Pratim Kumar Chattaraj

    Version of Record online : 26 FEB 2014, DOI: 10.1002/qua.24648

  19. Stepwise hydration of phosphate anion: A microscopic theory connecting domain of instability and stability

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 413–418, Arup Kumar Pathak

    Version of Record online : 17 NOV 2014, DOI: 10.1002/qua.24816

  20. Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1401–1411, Falk Richter, Philippe Carbonniere and Claude Pouchan

    Version of Record online : 28 APR 2014, DOI: 10.1002/qua.24694