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Inorganic Chemistry|April 8, 2016
Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio TheoryDaniel Aravena, Mihail Atanasov, Frank NeeseThe Journal of Chemical Physics|December 24, 2017
A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applicationsShubhrodeep Pathak, Lucas Lang, Frank NeeseInorganic Chemistry|July 15, 2017
Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral ComplexesJulie Jung, Mihail Atanasov, Frank NeeseJournal of Chemical Theory and Computation|June 13, 2017
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock MethodJaroslaw Kalinowski, Frank Wennmohs, Frank NeeseThe Journal of Chemical Physics|March 26, 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital methodFrank Neese, Frank Wennmohs, Andreas HansenJournal of Chemical Theory and Computation|November 19, 2015
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster StudyManuel Sparta, Christoph Riplinger, Frank NeeseJournal of Chemical Theory and Computation|September 8, 2020
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster CalculationsAhmet Altun, Frank Neese, Giovanni BistoniPhysical Chemistry Chemical Physics : PCCP|April 9, 2019
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition studyQing Lu, Frank Neese, Giovanni BistoniAngewandte Chemie (International Ed. in English)|May 20, 2014
Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysisOliver Krahe, Eckhard Bill, Frank NeeseJournal of Chemical Information and Modeling|August 28, 2025
LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular InteractionsAhmet Altun, Frank Neese, Giovanni BistoniPageof 54