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Journal of Computational Chemistry|July 6, 2024
Comparative study of the photocatalytic activity of g-C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical studyDhilshada V N, Sabyasachi Sen, Mausumi ChattopadhyayaJournal of Computational Chemistry|May 17, 2024
Computational exploration of the copper(I)-catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivativesUlviyya Askerova, Yusif Abdullayev, Namiq Shikhaliyev, et al.Journal of Computational Chemistry|August 23, 2023
Crystal structures and P-T phase diagrams of SrC O and BaC ODinara N Sagatova, Pavel N Gavryushkin, Nursultan E Sagatov, et al.Journal of Computational Chemistry|September 28, 2023
AOMadillo: A program for fitting angular overlap model parametersMoritz Buchhorn, Vera KrewaldJournal of Computational Chemistry|July 15, 2023
Comment on "A posteriori localization of many-body excited states through simultaneous diagonalization"Yu-Chen Wang, Shishi Feng, WanZhen Liang, et al.Journal of Computational Chemistry|July 11, 2023
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistryS Di Grande, M Kállay, V BaroneJournal of Computational Chemistry|June 22, 2023
GUIDE: A GUI for automated quantum chemistry calculationsArkadeep Sarkar, Lucia Sessa, Francesco Marrafino, et al.Journal of Computational Chemistry|January 26, 2019
The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimeticsDiego Cesario, Mariagrazia Fortino, Tiziana Marino, et al.Journal of Computational Chemistry|January 26, 2019
When does a hydrogen bond become a van der Waals interaction? a topological answerChristian TantardiniJournal of Computational Chemistry|January 8, 2019
Iterative Atomic Charge Partitioning of Valence Electron DensitySergei F Vyboishchikov, Alexander A VoityukPageof 598