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The Journal of Physical Chemistry. A|August 27, 2020
An Ab Initio Computational Study of Electronic and Structural Factors in the Isomerization of Donor-Acceptor Stenhouse AdductsMihkel Ugandi, Michael RoemeltJournal of Chemical Theory and Computation|April 7, 2025
Analytical SA-HCISCF Nuclear Gradients from Spin-Adapted Heat-Bath Configuration InteractionMihkel Ugandi, Michael RoemeltJournal of Computational Chemistry|August 17, 2023
A configuration-based heatbath-CI for spin-adapted multireference electronic structure calculations with large active spacesMihkel Ugandi, Michael RoemeltJournal of Chemical Theory and Computation|July 8, 2026
An Uncontracted Epstein-Nesbet Perturbation Theory Approximation to SC-NEVPT2 Based on Spin-Pure Selected CI Wave FunctionsMihkel Ugandi, Michael RoemeltThe Journal of Organic Chemistry|May 28, 2020
Electrochemically Catalyzed Newman-Kwart Rearrangement: Mechanism, Structure-Reactivity Relationship, and Parallels to Photoredox CatalysisArend F Roesel, Mihkel Ugandi, Nguyen Thi Thu Huyen, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 5, 2022
Electrochemistry and Reactivity of Chelation-stabilized Hypervalent Bromine(III) CompoundsNayereh Mohebbati, Igors Sokolovs, Philipp Woite, et al.Journal of the American Chemical Society|February 19, 2025
High-Spin Manganese(V) in an Active Center Analogue of the Oxygen-Evolving ComplexOlesya S Ablyasova, Mihkel Ugandi, Esma B Boydas, et al.The Journal of Chemical Physics|August 3, 2015
Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensorsMichael RoemeltPhysical Chemistry Chemical Physics : PCCP|July 30, 2020
An ab initio multireference study of reductive eliminations from organoferrates(iii) in the gas-phase: it is all about the spin stateAbhishek Khedkar, Michael RoemeltJournal of Chemical Theory and Computation|July 10, 2020
Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited StatesAbhishek Khedkar, Michael RoemeltPageof 5