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Journal of Computational Chemistry|June 26, 2020
Diels-Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic fluxJennifer Paola Hernández Mancera, Francisco Núñez-Zarur, Soledad Gutiérrez-Oliva, et al.Journal of Computational Chemistry|February 10, 2021
The CH···HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from FALDI analysisThomas G Bates, Jurgens H de Lange, Ignacy CukrowskiJournal of Computational Chemistry|February 9, 2022
Behavior of counterpoise correction in many-body molecular clusters of organic compounds: Hartree-Fock interaction energy perspectiveAnh L P Nguyen, Ekaterina I IzgorodinaJournal of Computational Chemistry|September 3, 2022
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenonEriosvaldo Florentino Gusmão, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|November 23, 2023
Noble gas dative bonding with coinage metal carbene complexes: A theoretical studyFarnaz Yashmin, Rohan Sharma, Lakhya J Mazumder, et al.Journal of Computational Chemistry|September 8, 2023
Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet ( 3 B1 ) methyleneOleg Egorov, Michaël Rey, Dominika Viglaska, et al.Journal of Computational Chemistry|May 21, 2026
Quantifying the Uncertainty of Molecular Dynamics Simulations: Good-Turing Statistics RevisitedVasiliki Tsampazi, Nicholas M GlykosJournal of Computational Chemistry|May 25, 2026
Toy Models Reveal Intrinsic Biases in NICS: Insights to Verify NICS InterpretationsEmiel Vanden Berghe, Patrick Bultinck, Guillaume AckeJournal of Computational Chemistry|April 13, 2011
Alkali metal atom-aromatic ring: a novel interaction mode realizes large first hyperpolarizabilities of M@AR (M=Li, Na, and K, AR=pyrrole, indole, thiophene, and benzene)Guangtao Yu, Xu-Ri Huang, Wei Chen, et al.Journal of Computational Chemistry|June 26, 2014
A graph-based short-cut to low-energy structuresJohannes M Dieterich, Bernd HartkePageof 598