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Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes, , , , , , and . Chem. Sci., 6 (5): 2909-2921 (2015)Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model, and . J. Chem. Phys., 137 (23): 234107-- (December 2012)Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties, , , , , , and . Phys. Chem. Chem. Phys., 11 (31): 6788-6798 (2009)A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state, , , , , , , , , and . Science, 362 (6421): eaat7319 (2018)A toolchain for the automatic generation of computer codes for correlated wavefunction calculations., , , , and . Journal of Computational Chemistry, 38 (21): 1853-1868 (2017)First-principles calculation of nuclear resonance vibrational spectra, , and . Hyperfine Interactions, 175 (1): 165--174 (Feb 1, 2007)Key Hydride Vibrational Modes in NiFe Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations, , , , and . Inorganic Chemistry, 51 (21): 11787--11797 (October 2012)Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory, , and . The Journal of Physical Chemistry A, 112 (50): 12936--12943 (August 2008)A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem0.25emII, , , , , , , and . Chemistry - A European Journal, 15 (20): 5108--5123 (May 2009)Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands, , , and . Dalton Trans., (2007)