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Journal of Computational Chemistry|December 6, 2023
Cycloaddition reactions via "on water" protocol reactions: A density functional theory studyL López-Sosa, P CalaminiciJournal of Computational Chemistry|November 30, 2023
DFT mechanistic study of the chemical fixation of CO2 by aziridine derivativesAbir Jendoubi, Youssef Arfaoui, Jérôme Palaudoux, et al.Journal of Computational Chemistry|November 1, 2023
Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysisToni Oestereich, Ralf Tonner-Zech, Julia WestermayrJournal of Computational Chemistry|November 11, 2023
Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysisVilakkathala U Krishnapriya, Cherumuttathu H SureshJournal of Computational Chemistry|August 31, 2023
Development of molecular cluster models to probe pyrite surface reactivityManjinder Kour, Attila Taborosi, Eric S Boyd, et al.Journal of Computational Chemistry|September 12, 2023
Response of the mechanical and chiral character of ethane to ultra-fast laser pulsesXiao Peng Mi, Hui Lu, Tianlv Xu, et al.Journal of Computational Chemistry|September 6, 2023
On the aromaticity and stability of benzynes in the ground and lowest-lying triplet excited statesRodrigo Báez-Grez, Ricardo Pino-RiosJournal of Computational Chemistry|August 7, 2023
Quantum mechanical assessment on the optical properties of capsanthin conformersPermono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, et al.Journal of Computational Chemistry|August 22, 2023
Study of mechanical, optical, and thermoelectric characteristics of Ba2 XMoO6 (X = Zn, Cd) double perovskite for energy harvestingSamah Al-Qaisi, Habib Rached, Tahani A Alrebdi, et al.Journal of Computational Chemistry|August 19, 2023
polyGraft 1.0: A program for molecular structure and topology generation of polymer-grafted hybrid nanostructuresGuang ChenPageof 598