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Journal of Computational Chemistry|June 28, 2019
DFT calculations on molecular structures, HOMO-LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2-chloridophenylacetohydroxamate complexesVineetKumar Choudhary, ArvindKumar Bhatt, Dibyajit Dash, et al.Journal of Computational Chemistry|June 29, 2019
Computational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d6 Pseudo-Octahedral Transition Metal ComplexesAymerick Batlogg, Maria FumanalJournal of Computational Chemistry|June 30, 2019
Noncovalent Complexes of the Noble-Gas Atoms: Analyzing the Transition from Physical to Chemical InteractionsStefano Borocci, Felice Grandinetti, Nico Sanna, et al.Journal of Computational Chemistry|June 30, 2019
Comparative study of density functionals for the description of lithium-graphite intercalation compoundsOlena Lenchuk, Philipp Adelhelm, Doreen MollenhauerJournal of Computational Chemistry|July 11, 2019
Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge-charge flux-dipole flux modelNatieli Alves da Silva, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|October 12, 2019
FSATOOL: A useful tool to do the conformational sampling and trajectory analysis work for biomoleculesHaomiao Zhang, Qiankun Gong, Haozhe Zhang, et al.Journal of Computational Chemistry|July 9, 2019
Vorticity: Simplifying the analysis of the current densityJosé E Barquera-LozadaJournal of Computational Chemistry|July 9, 2019
autoDIAS: a python tool for an automated distortion/interaction activation strain analysisDennis Svatunek, Kendall N HoukJournal of Computational Chemistry|August 26, 2018
Theoretical investigations of Rh-catalyzed asymmetric 1,4-addition to enones using planar-chiral phosphine-olefin ligandsKyohei Kawashima, Takehiro Sato, Masamichi Ogasawara, et al.Journal of Computational Chemistry|August 26, 2018
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT StudyTakafumi Shiraogawa, G Candel, Ryoichi Fukuda, et al.Pageof 598