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Journal of Computational Chemistry|May 27, 2015
Structure and stability of supramolecular crown ether complexesKim Julia Hintze, Arne Lützen, Thomas BredowJournal of Computational Chemistry|May 19, 2015
A comparative computationally study about the defined M(II) pincer hydrogenation catalysts (M = Fe, Ru, Os)Haijun Jiao, Kathrin Junge, Elisabetta Alberico, et al.Journal of Computational Chemistry|May 7, 2015
Nucleic acid reactivity: challenges for next-generation semiempirical quantum modelsMing Huang, Timothy J Giese, Darrin M YorkJournal of Computational Chemistry|May 21, 2015
Replica state exchange metadynamics for improving the convergence of free energy estimatesRaimondas Galvelis, Yuji SugitaJournal of Computational Chemistry|June 3, 2015
Multidimensional persistence in biomolecular dataKelin Xia, Guo-Wei WeiJournal of Computational Chemistry|April 29, 2015
The competition of Y⋯O and X⋯N halogen bonds to enhance the group V σ-hole interaction in the NCY⋯O=PH3 ⋯NCX and O=PH3 ⋯NCX⋯NCY (X, Y=F, Cl, and Br) complexesWei Li, Yanli Zeng, Xiaoyan Li, et al.Journal of Computational Chemistry|May 15, 2015
A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theoryAlexander K H Weiss, Christian OchsenfeldJournal of Computational Chemistry|May 13, 2020
PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham methodChristopher Ehlert, Tillmann KlamrothJournal of Computational Chemistry|May 3, 2020
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulationsYoshifumi Nishimura, Hiromi NakaiJournal of Computational Chemistry|October 25, 2019
Efficient newton-raphson/singular value decomposition-based optimization scheme with dynamically updated critical condition number for rapid convergence of weighted histogram analysis method equationsRoma Mukhopadhyay, Marat R TalipovPageof 598