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Journal of Computational Chemistry|January 13, 2025
Assessment of DFT Functionals for Structural Determination of Lanthanide(III) Complexes Using Ligand Field SplittingLucca Blois, Renaldo T Moura, Ricardo L Longo, et al.Journal of Computational Chemistry|January 13, 2025
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) HydridesDonghui Li, Faiza Fayyaz, Wensheng BianJournal of Computational Chemistry|January 4, 2025
Thermodynamic Stability in Transition Metal-Hydrogen Dications: Potential Energy Curves, Spectroscopic Parameters, and Bonding for VH2João Gabriel Farias Romeu, Fernando R OrnellasJournal of Computational Chemistry|December 16, 2024
CoTCNQ as a Catalyst for CO2 Electroreduction: A First Principles r2SCAN Meta-GGA InvestigationOliver J Conquest, Yijiao Jiang, Catherine StampflJournal of Computational Chemistry|December 14, 2024
Ultrafast Dynamics of Diketopyrrolopyrrole DimersAli Al-Jaaidi, Josene M Toldo, Mario BarbattiJournal of Computational Chemistry|December 5, 2024
A First-Principle Study Investigating the Half-Metallic and Mechanical Properties of Double Halide Perovskites Rb2OsX6 (X = cl, Br, and I) for Spintronic ApplicationsMohamed Boubchir, Zeyneb Bordjiba, Rabie Amraoui, et al.Journal of Computational Chemistry|December 5, 2024
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1-Diamino-2,2-dinitroethene (FOX-7)Yuheng Luo, Komal Yadav, Ralf Kaiser, et al.Journal of Computational Chemistry|December 7, 2024
Theoretical investigation of structure and electronic properties in Cisplatin-citrate complexesLipika Oopkaew, Yuwanda Injongkol, Nawee Kungwan, et al.Journal of Computational Chemistry|December 11, 2023
Screening seven-electron boron-centered radicals for dinitrogen activationJie Zeng, Feiying You, Jun ZhuJournal of Computational Chemistry|January 4, 2024
Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discoveryHathaichanok Chuntakaruk, Kajjana Boonpalit, Jiramet Kinchagawat, et al.Pageof 598