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Journal of Computational Chemistry|December 20, 2023
Isomerism of : Accurate structural, energetic, and spectroscopic characterizationCristina Puzzarini, Hexu Ye, Silvia AlessandriniJournal of Computational Chemistry|December 20, 2023
Periselectivity and ambimodal transition states in cycloadditions of tetrachloro-o-benzoquinone with 6,6-dimethylfulveneRuirui Su, Xue He, K N Houk, et al.Journal of Computational Chemistry|December 14, 2023
Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1-100 keVHyunsik Kim, Jorge A MoralesJournal of Computational Chemistry|April 25, 2012
ERKALE-A flexible program package for X-ray properties of atoms and moleculesJussi Lehtola, Mikko Hakala, Arto Sakko, et al.Journal of Computational Chemistry|September 29, 2011
Hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: a mechanistic and kinetic studyLi Wang, Yanjie Li, Hongqing He, et al.Journal of Computational Chemistry|April 24, 2012
Ab initio study of the positronation of the CaO and SrO molecules including calculation of annihilation ratesRobert J Buenker, Heinz-Peter LiebermannJournal of Computational Chemistry|April 24, 2012
Density functional theory study of 1,2-dioxetanone decomposition in condensed phaseLuís Pinto da Silva, Joaquim C G Esteves da SilvaJournal of Computational Chemistry|November 2, 2011
Theoretical study on the reaction CX3 + SiH(CH3)3 (X = H, F)Hui Zhang, Liu Yang, Jing-Yao Liu, et al.Journal of Computational Chemistry|December 16, 2011
Interaction and protection mechanism between Li@C(60) and nucleic acid bases (NABs): performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60Wenming Sun, Yuxiang Bu, Yixuan WangJournal of Computational Chemistry|March 16, 2012
Theoretical study and rate constants calculation for the reactions X + CF3CH2OCF3 (X = F, Cl, Br)Hui Zhang, Yang Liu, Jing-Yao Liu, et al.Pageof 598