Publikationen von 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 145 (11), 114101 (2016)

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 113 (13-14), S. 1961 - 1977 (2015)

Nick, T. U.; Lee, W.; Koßmann, S.; Neese, F.; Stubbe, J.; 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 137 (1), S. 289 - 298 (2015)

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 138 (10), 104102 (2013)

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 134 (5), 054116 (2011)