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Profile
Academic position | Post Doc |
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Research fields | Molecular, Fluid and Interface Physical Chemistry, Biophysical Chemistry,Theoretical Chemistry: Electron Structure, Dynamics, Simulation |
Keywords | Gaussian implementation, propagator theory |
Honours and awards | 2019: IDAL selection for AI trip to San Francisco, USA 2018: BlackBox distinction in Silicon Valley 2017: First place startup sponsored for a Silicon Valley trip |
Current contact address
Host during sponsorship
Prof. Dr. Wolfgang Lubitz | Max-Planck-Institut für Chemische Energiekonversion, Mülheim an der Ruhr |
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Prof. Dr. Frank Neese | Max-Planck-Institut für Chemische Energiekonversion, Mülheim an der Ruhr |
Prof. Dr. Frank Neese | Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn |
Start of initial sponsorship | 01/03/2006 |
Program(s)
2005 | Humboldt Research Fellowship Programme |
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Publications (partial selection)
2008 | Samir ZEIN, Carole DUBOC, Wolfgang LUBITZ, Frank NEESE.: A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. In: Inorganic chemistry, 2008, 134-142 |
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2008 | Samir Zein, Frank Neese: Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnII Transition Metal Complexes. In: J. Phys. Chem. A, 2008, 7976-7983 |
2007 | Carole Duboc, Thida Phoeung, Samir Zein, Jacques Pécaut, Marie-Noëlle Collomb, Frank Neese: Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide MnII Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory. In: Inorganic Chemistry, 2007, 4905-4916 |
2007 | R. Carmieli, T. M. Larsen, G. H. Reed, S. Zein, F. Neese, D. Goldfarb: The Catalytic Mn2+ Sites in the Enolase-Inhibitor Complex: Crystallography, Single-Crystal EPR, and DFT Calculations . In: J. Am. Chem. Soc., 2007, 4240-4252 |