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Journal of Computational Chemistry|February 19, 2019
Fluxional bonds in quasi-planar and half-sandwich (M = K, Rb, and Cs)Miao Yan, Hai-Ru Li, Xin-Xin Tian, et al.Journal of Computational Chemistry|February 19, 2019
An efficient second-order poisson-boltzmann methodHaixin Wei, Ray Luo, Ruxi QiJournal of Computational Chemistry|March 8, 2019
Insight into spin-orbital interaction using MCSCF method: A special analysis of the 1 Σg + electronic state in C2 and the linear polyacetylenic C4 and C6Changyan Zhu, Xingxing Zhang, Min Zhang, et al.Journal of Computational Chemistry|November 20, 2018
Dynamic relaying properties of a β-turn peptide in long-range electron transferXiufang Song, Fengying Zhang, Yuxiang BuJournal of Computational Chemistry|November 11, 2018
Martini coarse-grained model for polyethylenimineSubhamoy Mahajan, Tian TangJournal of Computational Chemistry|November 16, 2018
Outer electronic shell visualization by NMR chemical shift laplacian of a helium probeElena Yu Tupikina, Alexandra A Efimova, Gleb S Denisov, et al.Journal of Computational Chemistry|April 3, 2019
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctionsMickael G Delcey, Lasse Kragh Sørensen, Morgane Vacher, et al.Journal of Computational Chemistry|March 27, 2019
Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3 )n = 1-10 ]+ clusters from DFT and MP2 investigationsAwatef Hattab, Zoubeida Dhaouadi, Alhadji Malloum, et al.Journal of Computational Chemistry|February 22, 2019
Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudesMichal LesiukJournal of Computational Chemistry|February 22, 2019
Interaction of Metamitron and Fenhexamid with Ca2+ -Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics StudyBastien Belzunces, Sophie Hoyau, Fabienne BessacPageof 598