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Journal of Chemical Theory and Computation|October 4, 2023
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of MoleculesEdward F Valeev, Robert J Harrison, Adam A Holmes, et al.Journal of Chemical Theory and Computation|June 10, 2016
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional MethodsLuke B Roskop, Edward F Valeev, Emily A Carter, et al.The Journal of Physical Chemistry. A|August 15, 2025
Chemist: A Domain-Specific Language by Chemists for ChemistsJonathan M Waldrop, Wibe de Jong, Edward F Valeev, et al.The Journal of Physical Chemistry. A|April 23, 2024
Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster TheoryTianyuan Zhang, Samragni Banerjee, Lauren N Koulias, et al.The Journal of Physical Chemistry. A|December 10, 2019
Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent CompoundChun-Xiang Wang, Yong Li, Zhi-Feng Li, et al.Journal of Chemical Theory and Computation|May 24, 2021
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor RepresentationShichao Sun, Torin F Stetina, Tianyuan Zhang, et al.Journal of Chemical Theory and Computation|August 19, 2022
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer QubitsAshutosh Kumar, Ayush Asthana, Conner Masteran, et al.The Journal of Chemical Physics|April 13, 2026
SeQuant framework for symbolic and numerical tensor algebra. I. Core capabilitiesBimal Gaudel, Robert G Adam, Ajay Melekamburath, et al.The Journal of Physical Chemistry. A|July 29, 2024
Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples CorrectionsStephen H Yuwono, Run R Li, Tianyuan Zhang, et al.The Journal of Chemical Physics|December 6, 2006
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water moleculePaolo Barletta, Sergei V Shirin, Nikolai F Zobov, et al.Pageof 9