Showing results (2091-2100 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|October 2, 2025
Computational Characterization of DNA CatenanesYeonho Song, Minjung Kim, Bong June Sung, et al.Journal of Chemical Theory and Computation|October 1, 2025
Predicting Excited-State Absorption Spectra from Non-Aufbau ConfigurationsZachary J Knepp, Domenica R Fertal, Gabriel B Masso, et al.Journal of Chemical Theory and Computation|October 1, 2025
Influences of Basis Set and Electronic Exchange-Correlation on Low-Frequency Vibrations and Stability of Paracetamol PolymorphsHuanyu Zhou, Giuseppe Mallia, Nicholas M HarrisonJournal of Chemical Theory and Computation|September 29, 2025
Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum EmbeddingJózsef Csóka, Dénes Berta, Péter R NagyJournal of Chemical Theory and Computation|September 30, 2025
Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: Trans-Cis Isomerization in Retinal ModelLea M Ibele, Carlo Adamo, Davide AvaglianoJournal of Chemical Theory and Computation|June 23, 2020
Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing ArchitecturesB Scott Fales, Ethan R Curtis, K Grace Johnson, et al.Journal of Chemical Theory and Computation|June 23, 2020
Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6] (X = Cl, Br; n = 1, 2)Gaurab Ganguly, Herbert D Ludowieg, Jochen AutschbachJournal of Chemical Theory and Computation|June 20, 2020
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological SystemsParaskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani, et al.Journal of Chemical Theory and Computation|June 20, 2020
Repulsive Soft-Core Potentials for Efficient Alchemical Free Energy CalculationsYaozong Li, Kwangho NamJournal of Chemical Theory and Computation|June 20, 2020
Pair Potentials as Machine Learning FeaturesJun Pei, Lin Frank Song, Kenneth M MerzPageof 1,140