Showing results (2201-2210 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|December 20, 2024
Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole OperatorsThomas P Fay, Nicolas Ferré, Miquel Huix-RotllantJournal of Chemical Theory and Computation|January 3, 2025
Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure DescriptionsMátyás PápaiJournal of Chemical Theory and Computation|December 27, 2024
Enhanced Sampling with Suboptimal Collective Variables: Reconciling Accuracy and Convergence SpeedDhiman Ray, Valerio RizziJournal of Chemical Theory and Computation|February 11, 2025
Beyond Quasi-Particle Self-Consistent GW for Molecules with Vertex CorrectionsArno FörsterJournal of Chemical Theory and Computation|February 10, 2025
Quantum Control of Resonance Lifetimes in Molecular Photodissociation with Intense Laser FieldsAlberto García-VelaJournal of Chemical Theory and Computation|February 11, 2025
Toward Quantum Chemical Accuracy in Absolute Protein-Ligand Binding Free Energy Calculation via Quantum Fragment MethodYingfeng Zhang, Wei Xia, Jin Xiao, et al.Journal of Chemical Theory and Computation|February 11, 2025
IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational AutoencoderDibyendu Maity, Suman ChakrabartyJournal of Chemical Theory and Computation|February 7, 2025
Water Is Cool: Advanced Phonon Dynamics in Ice Ih and Ice XI via Machine Learning Potentials and Quantum Nuclear VibrationsAleksandar Živković, Umberto Terranova, Nora H de LeeuwJournal of Chemical Theory and Computation|February 6, 2025
easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating AtomsAbdelazim M A Abdelgawwad, Antonio Francés-MonerrisJournal of Chemical Theory and Computation|February 7, 2025
Grassmann Extrapolation for Accelerating Geometry OptimizationZahra Askarpour, Michele Nottoli, Benjamin StammPageof 1,140