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Journal of Computational Chemistry|June 11, 2016
Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenesLi-Hua Gan, Dan Lei, Patrick W FowlerJournal of Computational Chemistry|June 19, 2016
Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculationsHeiner Schröder, Tobias SchwabeJournal of Computational Chemistry|May 31, 2016
Chemical potential and reaction electronic flux in symmetry controlled reactionsStefan Vogt-Geisse, Alejandro Toro-LabbéJournal of Computational Chemistry|August 1, 2015
Electron density analysis of large (molecular and periodic) systems: A parallel implementationSilvia Casassa, Alessandro Erba, Jacopo Baima, et al.Journal of Computational Chemistry|August 18, 2015
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM modelSamuel Genheden, Ulf Ryde, Pär SöderhjelmJournal of Computational Chemistry|March 5, 2016
Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubesWei-Wei Wang, Jing-Shuang Dang, Xiang Zhao, et al.Journal of Computational Chemistry|May 25, 2012
Quantum chemical insights into the aggregation induced emission phenomena: a QM/MM study for pyrazine derivativesQunyan Wu, Chunmei Deng, Qian Peng, et al.Journal of Computational Chemistry|May 25, 2012
Kinetics for the hydrogen-abstraction of CH4 with NO2Yulei Guan, Bolun YangJournal of Computational Chemistry|May 22, 2012
Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculationsZahra Tabookht, Xavier López, Coen de Graaf, et al.Journal of Computational Chemistry|August 29, 2014
Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound speciesIvana Matanović, Plamen Atanassov, Boris Kiefer, et al.Pageof 594