Publications of Simone Kossmann

Datta, D.; Kossmann, S.; Neese, F. Analytic Energy Derivatives for the Calculation of the First-Order Molecular Properties Using the Domain-Based Local Pair-Natural Orbital Coupled-Cluster Theory. The Journal of Chemical Physics 2016, 145, 114101.

Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient Implementation of the Analytic Second Derivatives of Hartree–Fock and Hybrid DFT Energies: a Detailed Analysis of Different Approximations. Molecular Physics 2015, 113, 1961–1977.

Nick, T. U.; Lee, W.; Koßmann, S.; Neese, F.; Stubbe, J. A.; Bennati, M. Hydrogen Bond Network between Amino Acid Radical Intermediates on the Proton-Coupled Electron Transfer Pathway of E. Coli α2 Ribonucleotide Reductase. Journal of the American Chemical Society 2015, 137, 289–298.

Sandhoefer, B.; Kossmann, S.; Neese, F. 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 Transformation. The Journal of Chemical Physics 2013, 138, 104102.

Petrenko, T.; Kossmann, S.; Neese, F. Efficient Time-Dependent Density Functional Theory Approximations for Hybrid Density Functionals: Analytical Gradients and Parallelization. The Journal of Chemical Physics 2011, 134, 054116.