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Inorganic Chemistry|October 24, 2014
A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexesMarius Retegan, Nicholas Cox, Dimitrios A Pantazis, et al.Journal of Chemical Theory and Computation|December 6, 2017
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation EnergiesAchintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.The Journal of Chemical Physics|February 24, 2017
Automatic active space selection for the similarity transformed equations of motion coupled cluster methodAchintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.The Journal of Physical Chemistry. A|February 10, 2026
Bridging Vibrations and Spins: Mode-Resolved Spin-Phonon Coupling Revealed through THz EPR/Magnetic IR SimulationHaowei Chen, Maurice van Gastel, Alexander Schnegg, et al.Interface Focus|June 9, 2015
Artificial photosynthesis: understanding water splitting in natureNicholas Cox, Dimitrios A Pantazis, Frank Neese, et al.Physical Chemistry Chemical Physics : PCCP|May 2, 2013
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo coresShengfa Ye, Cai-Yun Geng, Sason Shaik, et al.The Journal of Chemical Physics|August 17, 2017
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|October 12, 2012
Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphereMario Kampa, Wolfgang Lubitz, Maurice van Gastel, et al.The Journal of Physical Chemistry Letters|August 7, 2019
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function ApproachRomain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.Journal of the American Chemical Society|March 30, 2006
Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical studyTaras Petrenko, Kallol Ray, Karl E Wieghardt, et al.Pageof 54