International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 19

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

Most Cited


Articles on this list are the most frequently cited ones among those published in 2013.

TD–DFT benchmarks: A review [Review]
Adèle D. Laurent and Denis Jacquemin
International Journal of Quantum Chemistry, 2013, 113(17), 2019–2039
DOI: 10.1002/qua.24438


Spin states of (bio)inorganic systems: Successes and pitfalls [Perspectives]
Marcel Swart
International Journal of Quantum Chemistry, 2013, 113(1), 2–7
DOI: 10.1002/qua.24255


A natural orbital functional based on an explicit approach of the two–electron cumulant [Full Paper]
M. Piris
International Journal of Quantum Chemistry, 2013, 113(5), 620–630
DOI: 10.1002/qua.24020


Full geometry optimizations of the mixed–valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn–X–Mn bond revealed by several hybrid DFT calculations [Computational Biochemistry and Biophysics]
K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.–R. Shen, N. Kamiya and M. Okumura
International Journal of Quantum Chemistry, 2013, 113(4), 525–541
DOI: 10.1002/qua.24117


Gaussian basis sets for molecular applications [Review]
J. Grant Hill
International Journal of Quantum Chemistry, 2013, 113(1), 21–34
DOI: 10.1002/qua.24355


Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds [Review]
Steve Scheiner
International Journal of Quantum Chemistry, 2013, 113(11), 1609–1620
DOI: 10.1002/qua.24357


Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review [Review]
Qi–Long Yan and Svatopluk Zeman
International Journal of Quantum Chemistry, 2013, 113(8), 1049–1061
DOI: 10.1002/qua.24209


The nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II: Jahn–Teller distortion and its suppression by Ca doping in cubane structures [Computational Biochemistry and Biophysics]
K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J.–R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka
International Journal of Quantum Chemistry, 2013, 113(4), 453–473
DOI: 10.1002/qua.24280


Jaguar: A high–performance quantum chemistry software program with strengths in life and materials sciences [Software News and Updates]
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
International Journal of Quantum Chemistry, 2013, 113(18), 2110–2142
DOI: 10.1002/qua.24481


Global optimization of clusters using electronic structure methods [Review]
Sven Heiles and Roy L. Johnston
International Journal of Quantum Chemistry, 2013, 113(18), 2091–2109
DOI: 10.1002/qua.24462


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