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Journal of Computational Chemistry|May 26, 2018
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clustersRaman K Singh, Takeshi Iwasa, Tetsuya TaketsuguJournal of Computational Chemistry|September 6, 2016
Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reactionPierre O Hubin, Denis Jacquemin, Laurence Leherte, et al.Journal of Computational Chemistry|March 13, 2010
The graphical representation of protein sequences based on the physicochemical properties and its applicationsPing-An He, Yan-Ping Zhang, Yu-Hua Yao, et al.Journal of Computational Chemistry|August 23, 2016
A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsionD Jiajun, J R Maza, Y Xu, et al.Journal of Computational Chemistry|April 21, 2018
Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictionsF N N Pansini, F A L de Souza, C T CamposJournal of Computational Chemistry|April 23, 2018
Fullerene faraday cage keeps magnetic properties of inner cluster pristineStanislav M AvdoshenkoJournal of Computational Chemistry|April 7, 2018
Incremental update of electrostatic interactions in adaptively restrained particle simulationsSemeho Prince A Edorh, Stéphane RedonJournal of Computational Chemistry|June 12, 2018
Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory HEOM (DM-HEOM)Tobias Kramer, Matthias Noack, Alexander Reinefeld, et al.Journal of Computational Chemistry|June 12, 2018
Exploring the conformational space of cobalt(III)-salen catalyst for CO2 /epoxide copolymerization: Effect of quaternary ammonium salts on preference of alternative isomersKarol Dyduch, Monika Srebro-Hooper, Bun Yeoul Lee, et al.Journal of Computational Chemistry|October 12, 2018
Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial waterChisa Higuchi, Hiromasa Tanaka, Kazunari YoshizawaPageof 598