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Journal of Computational Chemistry|December 29, 2023
Predicting the activity of methoxyphenol derivatives antioxidants: II-Importance of the nature of the solvent on the mechanism, a DFT studyRoumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, et al.Journal of Computational Chemistry|December 15, 2023
How delocalized are the polyacenes?Martin Mrovec, Peter M W GillJournal of Computational Chemistry|December 13, 2023
Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexesIsuru R AriyarathnaJournal of Computational Chemistry|December 12, 2023
Training machine learning potentials for reactive systems: A Colab tutorial on basic modelsXiaoliang Pan, Ryan Snyder, Jia-Ning Wang, et al.Journal of Computational Chemistry|December 2, 2023
Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode studyMarek Freindorf, Juliana J Antonio, Elfi KrakaJournal of Computational Chemistry|November 27, 2023
Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfacesSatoi Wada, Takuro Tsutsumi, Kenichiro Saita, et al.Journal of Computational Chemistry|February 13, 2024
A density-fitting implementation of the density-based basis-set correction methodAndreas Heßelmann, Emmanuel Giner, Peter Reinhardt, et al.Journal of Computational Chemistry|January 23, 2024
Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytesAndreas J Achazi, Xhesilda Fataj, Philip Rohland, et al.Journal of Computational Chemistry|January 11, 2024
First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applicationsSangeeta Lakra, S K MukherjeeJournal of Computational Chemistry|January 12, 2024
Mutual influence of non-covalent interactions formed by imidazole: A systematic quantum-chemical studyDaniil A Shitov, Danil V Krutin, Elena Yu TupikinaPageof 598