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Journal of Chemical Theory and Computation|December 9, 2022
Efficient Construction of Canonical Polyadic Approximations of Tensor NetworksKarl Pierce, Edward F ValeevJournal of Chemical Theory and Computation|December 12, 2022
Large Scale Quantum Chemistry with Tensor Processing UnitsRyan Pederson, John Kozlowski, Ruyi Song, et al.Journal of Chemical Theory and Computation|October 16, 2020
Variational Density Functional Calculations of Excited States via Direct OptimizationGianluca Levi, Aleksei V Ivanov, Hannes JónssonJournal of Chemical Theory and Computation|October 28, 2020
Real-Time Coupled-Cluster Approach for the Cumulant Green's FunctionF D Vila, J J Rehr, J J Kas, et al.Journal of Chemical Theory and Computation|October 28, 2020
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent ModelUmberto Raucci, Maria Gabriella Chiariello, Nadia RegaJournal of Chemical Theory and Computation|October 28, 2020
CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy SimulationsSeonghoon Kim, Hiraku Oshima, Han Zhang, et al.Journal of Chemical Theory and Computation|March 28, 2020
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific OptimizationsLoredana Edith Daga, Bartolomeo Civalleri, Lorenzo MaschioJournal of Chemical Theory and Computation|March 28, 2020
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large MoleculesRiccardo Conte, Chen Qu, Paul L Houston, et al.Journal of Chemical Theory and Computation|March 26, 2020
Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling TechniquesMauro Schilling, Richard A Cunha, Sandra LuberJournal of Chemical Theory and Computation|March 26, 2020
Nonaffine Displacements Encode Collective Conformational Fluctuations in ProteinsDube Dheeraj Prakashchand, Navjeet Ahalawat, Satyabrata Bandyopadhyay, et al.Pageof 1,114