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Journal of Chemical Theory and Computation|August 16, 2018
Accurate Spin-State Energetics for Aryl CarbenesReza Ghafarian Shirazi, Frank Neese, Dimitrios A PantazisThe Journal of Physical Chemistry. A|May 6, 2009
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculationsSteven Vancoillie, Lubomír Rulísek, Frank Neese, et al.Dalton Transactions (Cambridge, England : 2003)|April 12, 2007
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligandsKallol Ray, Taras Petrenko, Karl Wieghardt, et al.Current Opinion in Chemical Biology|March 14, 2007
Theoretical bioinorganic chemistry: the electronic structure makes a differenceBarbara Kirchner, Frank Wennmohs, Shengfa Ye, et al.Inorganic Chemistry|November 12, 2021
Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics InvestigationNico Spiller, Ragnar Bjornsson, Serena DeBeer, et al.Accounts of Chemical Research|April 11, 2024
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular AssembliesGiovanni Bistoni, Ahmet Altun, Zikuan Wang, et al.The Journal of Chemical Physics|June 15, 2020
The ORCA quantum chemistry program packageFrank Neese, Frank Wennmohs, Ute Becker, et al.Journal of Computational Chemistry|June 3, 2020
All-electron scalar relativistic basis sets for the elements Rb-XeJulian D Rolfes, Frank Neese, Dimitrios A PantazisCurrent Opinion in Chemical Biology|January 16, 2015
Bio-inspired mechanistic insights into CO₂ reductionBhaskar Mondal, Jinshuai Song, Frank Neese, et al.Journal of Chemical Theory and Computation|November 21, 2015
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.)Ahmet Altun, Jürgen Breidung, Frank Neese, et al.Pageof 54