Publications of Simone Kossmann
All genres
Journal Article (5)
2016
Journal Article
145 (11), 114101 (2016)
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 2015
Journal Article
113 (13-14), pp. 1961 - 1977 (2015)
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics
Journal Article
137 (1), pp. 289 - 298 (2015)
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 2013
Journal Article
138 (10), 104102 (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 transformation. The Journal of Chemical Physics 2011
Journal Article
134 (5), 054116 (2011)
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization. The Journal of Chemical Physics