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Journal of Computational Chemistry|September 16, 2014
Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size moleculesRyoichi Fukuda, Masahiro EharaJournal of Computational Chemistry|January 13, 2015
Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactionsBhaskar Sharma, Hemant Kumar Srivastava, Gaddamanugu Gayatri, et al.Journal of Computational Chemistry|January 13, 2015
Accuracy assessment of the linear Poisson-Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexesFederico Fogolari, Alessandra Corazza, Gennaro EspositoJournal of Computational Chemistry|November 18, 2014
Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integratorM F Lensink, J Mavri, H J BerendsenJournal of Computational Chemistry|November 18, 2014
Solution structure of papain as studied by molecular mechanics and molecular dynamics techniquesN S Kandadai, M R ReddyJournal of Computational Chemistry|November 18, 2014
Efficient algorithm for quantitative assessment of similarities among atoms in moleculesJ Cioslowski, B B Stefanov, P ConstansJournal of Computational Chemistry|November 18, 2014
π-Bonding contribution to restricted internal rotations in saccharidesJ Llano, L A MonteroJournal of Computational Chemistry|November 20, 2014
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw toolDaniele Licari, Alberto Baiardi, Malgorzata Biczysko, et al.Journal of Computational Chemistry|October 22, 2014
A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphsChiara Ricca, Armelle Ringuedé, Michel Cassir, et al.Journal of Computational Chemistry|January 17, 2015
Theoretical prediction of the host-guest interactions between novel photoresponsive nanorings and C60: a strategy for facile encapsulation and release of fullereneKun Yuan, Jing-Shuang Dang, Yi-Jun Guo, et al.Pageof 598