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The Journal of Chemical Physics|August 3, 2015
Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensorsMichael RoemeltThe 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 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 RoemeltThe Journal of Chemical Physics|July 13, 2026
Spin-cavity interactions in relativistic Jahn-Teller systems under strong light-matter couplingEric W Fischer, Michael RoemeltPhysical Chemistry Chemical Physics : PCCP|August 6, 2021
Modern multireference methods and their application in transition metal chemistryAbhishek Khedkar, Michael RoemeltJournal of Chemical Theory and Computation|May 7, 2019
Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation TheoryAbhishek Khedkar, 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 RoemeltThe Journal of Physical Chemistry. A|March 21, 2013
Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave functionMichael Roemelt, Frank NeesePageof 5