Showing results (1-10 of 10) with videos related to
Sort By:
Pageof 1
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|March 4, 2026
Multireference Modeling Reveals the Origins of L‑Edge X‑ray Absorption Features in Photoredox-Active Nickel ComplexesOlivia Ho, Shawna Lin, Thais R ScottThe Journal of Physical Chemistry. A|November 16, 2022
Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder ReactionErica C Mitchell, Thais R Scott, Jie J Bao, et al.The Journal of Physical Chemistry. A|December 7, 2020
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference MethodsEva Vos, Thais R Scott, Jesús González-Vázquez, et al.The Journal of Chemical Physics|July 10, 2020
Analytic gradients for state-averaged multiconfiguration pair-density functional theoryThais R Scott, Matthew R Hermes, Andrew M Sand, et al.Chemical Communications (Cambridge, England)|December 15, 2021
Electron transitions in a Ce(III)-catecholate metal-organic frameworkJulia G Knapp, Debmalya Ray, Paul B Calio, et al.The Journal of Chemical Physics|February 20, 2021
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited statesThais R Scott, Meagan S Oakley, Matthew R Hermes, et al.Chemical Science|June 27, 2022
One-electron bonds in copper-aluminum and copper-gallium complexesBrendan J Graziano, Thais R Scott, Matthew V Vollmer, et al.Chemical Science|July 22, 2022
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theoryChen Zhou, Matthew R Hermes, Dihua Wu, et al.The Journal of Physical Chemistry Letters|December 19, 2024
Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption SpectroscopyKacie J Nelson, Nathanael P Kazmierczak, David A Cagan, et al.Journal of Chemical Theory and Computation|May 22, 2023
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational ChemistryGiovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.Pageof 1