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Journal of Computational Chemistry|March 18, 2025
A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational StudyRodolpho L R Alves, Ezequiel F V Leitão, E Ventura, et al.Journal of Computational Chemistry|October 17, 2024
Probing the performance of DFT in the structural characterization of [FeFe] hydrogenase modelsPiotr Matczak, Philipp Buday, Stephan Kupfer, et al.Journal of Computational Chemistry|August 12, 2024
Extended benchmark set for lattice parameters of inorganic solidsElodie Fernandes Lima, Thomas BredowJournal of Computational Chemistry|September 3, 2024
Quantum chemical investigation of electronic transitions of mitorubrin azaphilonesMuhammad Saalim, Benjamin R Clark, Peter R TaylorJournal of Computational Chemistry|September 3, 2024
A machine learning potential construction based on radial distribution function samplingNatsuki Watanabe, Yuta Hori, Hiroki Sugisawa, et al.Journal of Computational Chemistry|September 2, 2024
Full-dimensional coupled-channel statistical approach to atom-triatom systems and applications to H/D + O3 reactionDongzheng Yang, Hua GuoJournal of Computational Chemistry|July 1, 2024
Intermolecular interaction energies with AROFRAG-A systematic approach for fragmentation of aromatic moleculesEmran Masoumifeshani, Tatiana KoronaJournal of Computational Chemistry|July 9, 2024
Ab initio exploration of low-lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their originsIsuru R AriyarathnaJournal of Computational Chemistry|June 30, 2024
A variant on the CREST iMTD algorithm for noncovalent clusters of flexible moleculesNathanael J King, Ian D LeBlanc, Alex BrownJournal of Computational Chemistry|August 19, 2024
The C-terminal self-binding helical peptide of human estrogen-related receptor γ can be druggably targeted by a novel class of rationally designed peptidic antagonistsZilong Li, Yue Peng, Haiyang Ye, et al.Pageof 598