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The Journal of Chemical Physics|June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopyMichael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.Dalton Transactions (Cambridge, England : 2003)|July 23, 2009
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexesMahesh Sundararajan, Dmitry Ganyushin, Shengfa Ye, et al.Journal of the American Chemical Society|March 11, 2008
2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radicalWolfram Sander, Dirk Grote, Simone Kossmann, et al.Inorganic Chemistry|November 5, 2011
Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene)Panida Surawatanawong, Stephen Sproules, Frank Neese, et al.Journal of Chemical Theory and Computation|December 23, 2016
Automatic Generation of Auxiliary Basis SetsGeorgi L Stoychev, Alexander A Auer, Frank NeeseJournal of the American Chemical Society|February 26, 2004
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compoundSebastian Sinnecker, Frank Neese, Louis Noodleman, et al.The Journal of Chemical Physics|December 23, 2021
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matricesChristian Kollmar, Kantharuban Sivalingam, Yang Guo, et al.Inorganic Chemistry|September 27, 2018
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional TheoryGrégoire David, Frank Wennmohs, Frank Neese, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 12, 2007
Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical studyKrzysztof Chłopek, Nicoleta Muresan, Frank Neese, et al.Inorganic Chemistry|October 9, 2023
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium AnaloguesKamil Kotrle, Mihail Atanasov, Frank Neese, et al.Pageof 61