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Journal of Computational Chemistry|March 3, 2015
An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methodsKeisuke Nemoto, Minori Abe, Junji Seino, et al.Journal of Computational Chemistry|March 25, 2016
Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenesBitupon Borthakur, Bernard Silvi, Rian D Dewhurst, et al.Journal of Computational Chemistry|March 3, 2017
Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition schemeJurgens Hendrik de Lange, Ignacy CukrowskiJournal of Computational Chemistry|August 20, 2016
Explicitly correlated frequency-independent second-order green's function for accurate ionization energiesYu-Ya Ohnishi, Seiichiro Ten-NoJournal of Computational Chemistry|May 31, 2017
A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densitiesJeroen A Rombouts, Andreas W Ehlers, Koop LammertsmaJournal of Computational Chemistry|June 16, 2017
Calculation of photoionization differential cross sections using complex Gauss-type orbitalsRei Matsuzaki, Satoshi YabushitaJournal of Computational Chemistry|May 11, 2017
Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligandTamara Papp, László Kollár, Tamás KéglJournal of Computational Chemistry|May 1, 2018
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentialsWenli Zou, Ziyu Cai, Jiankang Wang, et al.Journal of Computational Chemistry|July 5, 2017
Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces"Stephan N Steinmann, Paul Fleurat-Lessard, Andreas W Götz, et al.Journal of Computational Chemistry|November 9, 2017
Nuclear quantum effects induce metallization of dense solid molecular hydrogenSam Azadi, Ranber Singh, Thomas D KühnePageof 598