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Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes, , , , , , und . 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, und . J. Chem. Phys., 137 (23): 234107-- (Dezember 2012)A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X\~2B1 $łeftarrow$ X\~1A1 Photoelectron Spectrum of Difluoromethane, und . Journal of Chemical Theory and Computation, 13 (11): 5515--5527 (Oktober 2017)Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties, , , , , , und . Phys. Chem. Chem. Phys., 11 (31): 6788-6798 (2009)VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules : Accurate Assignment of the Vibrational Overtones of Allene, , und . The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 125 (4): 990-998 (2021)Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra, , und . Inorganica Chimica Acta, 361 (4): 965-972 (2008)Protagonists in Chemistry: Professor Edward I Solomon.Characterization of a Genuine Iron(V)-Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations, , , , , , , , , und 1 andere Autor(en). Journal of the American Chemical Society, 129 (36): 11053--11060 (September 2007)Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes:~ An Infrared, Resonance Raman, and Quantum Chemical Study, , , und . Journal of the American Chemical Society, 128 (13): 4422--4436 (April 2006)4.5 Challenges in Molecular Energy Research, , , , , , und . (2012)Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations, , , , , , und . Molecular Physics, 113 (13-14): 1961--1977 (März 2015)