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Journal of Computational Chemistry|November 22, 2011
A computational chemist approach to gas sensors: modeling the response of SnO2 to CO, O2, and H2O gasesJean-Marie Ducéré, Anne Hemeryck, Alain Estève, et al.Journal of Computational Chemistry|December 21, 2011
Structure and spectroscopy of water-fluoride microclusters: a combined genetic algorithm and DFT-based studySoumya Ganguly Neogi, Pinaki ChaudhuryJournal of Computational Chemistry|June 28, 2012
Approximate expressions and the relationship between pyramidalization (out-of-plane deformation) characteristics of trigonal centersSergey P GavrishJournal of Computational Chemistry|June 19, 2012
Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexesOtello M Roscioni, Edmond P F Lee, John M DykeJournal of Computational Chemistry|September 4, 2012
Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodologyAmanda G Riojas, Joshua R John, T Gavin Williams, et al.Journal of Computational Chemistry|November 6, 2012
Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzeneGoran Kovacevic, Aleksandar SabljicJournal of Computational Chemistry|May 15, 2013
Quantum wave packet and quasiclassical trajectory studies of the reaction H(2S) + CH(X2 Π; v = 0, j = 1) → C(1D) + H2 (X1 Σg+): Coriolis coupling effects and stereodynamicsRuifeng Lu, Yunhui Wang, Kaiming DengJournal of Computational Chemistry|May 23, 2013
Reply to the comment of S. Rayne on "QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles"Paola Gramatica, Simona Kovarich, Partha Pratim RoyJournal of Computational Chemistry|July 24, 2013
Bond detectors for molecular dynamics simulations, Part I: Hydrogen bondsAnna Stachowicz, Jacek KorchowiecJournal of Computational Chemistry|September 4, 2013
SIMPRE: a software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributionsJosé J Baldoví, Salvador Cardona-Serra, Juan M Clemente-Juan, et al.Pageof 598