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Journal of Computational Chemistry|September 13, 2014
Predicting hydration energies for multivalent ionsMartin P Andersson, Susan L S StippJournal of Computational Chemistry|September 16, 2014
The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ(3)-iodanes): facing the limit of the stationary quantum chemical approachOliver Sala, Hans Peter Lüthi, Antonio TogniJournal 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.Pageof 594