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The Journal of Physical Chemistry. A|October 12, 2010
Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 methodSimone Kossmann, Frank NeeseJournal of Chemical Theory and Computation|November 28, 2015
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 MethodSimone Kossmann, Frank NeeseThe Journal of Chemical Physics|March 22, 2013
Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformationBarbara Sandhoefer, Simone Kossmann, Frank NeeseThe Journal of Chemical Physics|February 10, 2011
Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelizationTaras Petrenko, Simone Kossmann, Frank NeeseJournal 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.Chemistry (Weinheim an Der Bergstrasse, Germany)|March 17, 2010
3,4,5,6-Tetrafluorophenylnitren-2-yl: a ground-state quartet triradicalDirk Grote, Christopher Finke, Simone Kossmann, et al.Journal of Chemical Theory and Computation|November 27, 2015
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and KineticsFrank Neese, Tobias Schwabe, Simone Kossmann, et al.Journal of the American Chemical Society|December 18, 2014
Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductaseThomas U Nick, Wankyu Lee, Simone Kossmann, et al.Journal of Computational Chemistry|September 10, 2003
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrixFrank NeeseAngewandte Chemie (International Ed. in English)|August 12, 2017
High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing FadFrank NeesePageof 54