Showing results (2181-2190 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|December 8, 2025
Accelerating SCF Orbital Optimization with S-GEK/RVO: Efficient Subspace Compression and Robust ConvergenceIgnacio Fdez Galván, Daniel Weßling, Roland LindhJournal of Chemical Theory and Computation|December 5, 2025
From First-Principles to Quantum Electrodynamics: Pushing the Limits of Theory with the Hydrogen MoleculeKrzysztof Pachucki, Jacek KomasaJournal of Chemical Theory and Computation|December 8, 2025
The Kink-Turn 7 Motif: An Additional Test for RNA Force Field PerformanceToon Lemmens, Vojtěch Mlýnský, Jiří Šponer, et al.Journal of Chemical Theory and Computation|December 3, 2025
Glide WS: Methodology and Initial Assessment of Performance for Docking Accuracy and Virtual ScreeningRichard A Friesner, Robert B Murphy, Yuqi Zhang, et al.Journal of Chemical Theory and Computation|December 3, 2025
Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective HamiltoniansLuca Bonfirraro, Oskar Weser, Maru Song, et al.Journal of Chemical Theory and Computation|December 4, 2025
Improved TDDFT Excitation Energies with an Accurate Kohn-Sham Potential: Reassessment of the Double-Excitation Character of the Low Lying 21 Ag Excited State of s-Trans-1,3-ButadieneEvert Jan Baerends, Mario Amati, Sonia StoiaJournal of Chemical Theory and Computation|December 2, 2025
Ab Initio Nonadiabatic Molecular Dynamics in Weakly Coupled NanosystemsWei Li, Pingzhi Zhang, Deyang Kong, et al.Journal of Chemical Theory and Computation|December 1, 2025
Error Breakdown and Sensitivity Analysis of Dynamical Quantities in Markov State ModelsYehor Tuchkov, Luke Evans, Sonya M Hanson, et al.Journal of Chemical Theory and Computation|June 20, 2025
Combining Optical Control and Geometrical Optimization for Efficient Control of Competing Molecular Photoinduced Processes Far from the Ground StateDavid Veintemillas, Bo Y Chang, Ignacio R SolaJournal of Chemical Theory and Computation|June 19, 2025
Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ EraLung-Yi Chen, Tai-Yue Li, Yi-Pei Li, et al.Pageof 1,140