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Journal of Computational Chemistry|July 1, 2022
Automation of AMOEBA polarizable force field for small molecules: Poltype 2Brandon Walker, Chengwen Liu, Elizabeth Wait, et al.Journal of Computational Chemistry|July 2, 2022
Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces: Theoretical studiesVasilii Dubrovin, Stanislav M AvdoshenkoJournal of Computational Chemistry|November 21, 2020
Comment on "Martini force field for protonated polyethyleneimine"Subhamoy Mahajan, Tian TangJournal of Computational Chemistry|May 27, 2021
Novel 6-hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profilingMarwa A Saleh, Mohamed A El-Badry, Rogy R Ezz EldinJournal of Computational Chemistry|May 27, 2021
Comparison of the MSMS and NanoShaper molecular surface triangulation codes in the TABI Poisson-Boltzmann solverLeighton Wilson, Robert KrasnyJournal of Computational Chemistry|February 25, 2020
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculationsRobert A Evarestov, Alexei KuzminJournal of Computational Chemistry|February 15, 2020
Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory studyDae-Hwan Ahn, Chiyoung Park, Jong-Won SongJournal of Computational Chemistry|February 19, 2020
Interplay between two spin states determines the hydroxylation catalyzed by P450 monooxygenase from Trichoderma brevicompactumRazak Hussain, Rolly Yadav, Mushtaq Ahmed, et al.Journal of Computational Chemistry|February 27, 2020
Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structureYoshimichi Andoh, Noriyuki Yoshii, Susumu OkazakiJournal of Computational Chemistry|February 1, 2020
Extended Koopmans' theorem at the second-order perturbation theoryYonghao Gu, Xin XuPageof 598