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Journal of Computational Chemistry|February 11, 2025
Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT StudyH Cruz-Martínez, H Rojas-Chávez, L Santiago-Silva, et al.Journal of Computational Chemistry|February 21, 2025
Mechanistic Study of LIDT Reduction in KH2PO4 With Yi Predicted by Density Functional TheoryXu Lu, Wei Hong, Tingyu Liu, et al.Journal of Computational Chemistry|February 20, 2025
CH Bond Activation Mechanism by a High-Valent Dinuclear Copper Complex: Unraveling the Effect of a Base by a Theoretical StudyOceane Mangel, Helene JametJournal of Computational Chemistry|February 7, 2025
A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOSPeter Poliak, Patrick Bleiziffer, Felix Pultar, et al.Journal of Computational Chemistry|August 30, 2024
Photophysical properties of donor (D)-acceptor (A)-donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devicesNathália M P Rosa, Itamar BorgesJournal of Computational Chemistry|September 2, 2024
Fast vibrational analysis of molecular systemsHugo Petitjean, Aude Giard, Jean-Pierre Flament, et al.Journal of Computational Chemistry|August 29, 2024
An algorithm for very high pressure molecular dynamics simulationsMarina Tesi, Roberto Cammi, Giovanni Granucci, et al.Journal of Computational Chemistry|July 29, 2024
Fault-tolerant quantum chemical calculations with improved machine-learning modelsKai Yuan, Shuai Zhou, Ning Li, et al.Journal of Computational Chemistry|July 31, 2024
In silico study suggests potential drugs that target CD151 to treat breast cancer and glioblastomaGema Ramírez-Salinas, Martha Cecilia Rosales-Hernandéz, José Correa-Basurto, et al.Journal of Computational Chemistry|June 18, 2024
How the addition of atomic hydrogen to a multiple bond can be catalyzed by water moleculesPatrick Chaquin, Franck Fuster, Alexis MarkovitsPageof 598