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Journal of Computational Chemistry|March 31, 2025
Intricate Spin-Vibronic Dynamics and Excited-State Intramolecular Thiol Proton Transfer in DithiotropoloneAnshuman Bera, Sivaranjana Reddy VennapusaJournal of Computational Chemistry|April 19, 2025
Computational Study of Complexation in LiH:nNH3 (n = 1-4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium BondsKrishna, Lalit Kumar Saini, Mukesh PandeyJournal of Computational Chemistry|April 19, 2025
Collisional Dynamics of Newly Detected Protonated Dicyanoacetylene ( ) With He at Low Interstellar TemperaturesPooja Chahal, T J Dhilip KumarJournal of Computational Chemistry|April 19, 2025
Substrates (Acyl-CoA and Diacylglycerol) Entry and Products (CoA and Triacylglycerol) Egress Pathways in DGAT1Hwayoung Lee, Wonpil ImJournal of Computational Chemistry|March 6, 2025
Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual ScreeningAndreas Vitalis, David Parker, Fabian Radler, et al.Journal of Computational Chemistry|March 3, 2025
Not Just Another Crystal Field SoftwareLetizia Fiorucci, Enrico RaveraJournal of Computational Chemistry|March 4, 2025
Optical Properties and Tautomerism of 2-Carbamido-1,3-Indandione in Ground and Excited StatesVenelin Enchev, Tsvetan Zahariev, Nina Stoyanova, et al.Journal of Computational Chemistry|June 20, 2024
SAnDReS 2.0: Development of machine-learning models to explore the scoring function spaceWalter Filgueira de Azevedo, Rodrigo Quiroga, Marcos Ariel Villarreal, et al.Journal of Computational Chemistry|July 15, 2024
First principles insight into the study of the structural, stability, and optoelectronic properties of alkali-based single halide perovskite ZSnCl3 (Z = Na/K) materials for photovoltaic applicationsTesfaye Abebe Geleta, Debidatta Behera, Nabil Bouri, et al.Journal of Computational Chemistry|June 26, 2024
Exploring the influence of metal cations on individual hydrogen bonds in Watson-Crick guanine-cytosine DNA base pair: An interacting quantum atoms analysisF Pakzad, K EskandariPageof 598