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Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination., , und . Journal of Computational Chemistry, 36 (15): 1167-1175 (2015)A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field., , , und . Journal of Computational Chemistry, 35 (21): 1577-1591 (2014)Revisiting the geometry of nd10 (n+1)s0 M(H2O)p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)., , , und . Journal of Computational Chemistry, 27 (2): 142-156 (2006)Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles., , , , , , , , , und . Journal of Computational Chemistry, 37 (5): 494-506 (2016)Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations, , , , , , , und . Journal of Chemical Theory and Computation, 13 (1): 180-190 (2017)Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs., , , , , , , und . Journal of Computational Chemistry, 38 (23): 2047-2055 (2017)Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review Article v1.0., , , , , und . CoRR, (2019)Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics., , , , und . Journal of Computational Chemistry, 28 (5): 938-957 (2007)A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms, , , , und . The Journal of Chemical Physics, (28.09.2018)How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model, , , , , , , , und . International Journal of Quantum Chemistry, (August 2018)