个人简介

Markus Reiher has been full professor since June 2011 and was associate professor from February 2006 until May 2011 of Theoretical Chemistry at the Laboratory of Physical Chemistry at ETH Zurich. Markus Reiher was born in Paderborn (Westphalia) in 1971. He received his diploma in chemistry from the University of Bielefeld in 1995 where he then conducted his PhD studies in theoretical chemistry in the research group of Professor Juergen Hinze, PhD. After his PhD in 1998, his habilitation followed in theoretical chemistry at the University of Erlangen with Professor Dr. Bernd Artur Hess in 2002. From October 2003 - March 2005 he was Privatdozent at the University of Bonn and during this time representative (C4) of the Chair of Theoretical Chemistry at Erlangen (2003/2004) and of the Chair of Theoretical Chemistry at Bonn (2004/2005). In December 2004 he was offered a position of full professor in theoretical chemistry at the University of Groningen and of professor for physical chemistry (designation: theory) at the University of Jena. He accepted the latter in 2005. Markus Reiher received the 2004 Award of the 'Arbeitsgemeinschaft Deutscher Universitätsprofessoren fuer Chemie' (ADUC Jahrespreis 2004), the Emmy-Noether-Habilitationspreis 2003 of the University of Erlangen, in 2005 the Dozentenstipendium of the Fonds der Chemischen Industrie, and, in 2010, the Golden Owl for Best Teaching Award by VSETH as well as the OYGA Lectureship of the Lise Meitner – Minerva Center for Computational Quantum Chemistry, Jerusalem.

研究领域

Theoretical Chemistry

Research in the Reiher group is devoted to general theoretical chemistry. The main focus is on the development of theory and algorithms for the calculation of electronic structures based on the first principles of quantum mechanics.

近期论文

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B. Simmen, M. Reiher, Relativistic Quantum Theory of Many-Electron Systems, In: Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View, series: Mathematical Physics Studies, Eds.: V. Bach and L. Delle Site, Springer, Dordrecht, 2014, pp. 3–29 [ISBN: 978-3-319- 06379-9] T.Weymuth, M. Reiher, Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design, Int. J. Quantum Chem. 114 2014 823–837 [arXiv: 1401.1512] T. Weymuth, M. Reiher, Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts, Int. J. Quantum Chem. 114 2014 838–850 [arXiv: 1401.1491] M. Mottet, P. Tecmer, K. Boguslawski, ¨O. Legeza, M. Reiher, Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds, Phys. Chem. Chem. Phys. 16 2014, 8872-8880 [arXiv: 1401.5437] S. F. Keller, M. Reiher, Determining Factors for the Accuracy of DMRG in Chemistry, Chimia 68 2014 200–203 [arXiv: 1401.5497] M. Kory, M. Bergeler, M. Reiher, A. D. Schl¨uter, Facile synthesis and theoretical conformation analysis of a triazine-based, double decker rotor molecule with three anthracene blades, Chem. Eur. J. 20 2014, 6934–6938 M. Reiher, A. Wolf, Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, 2nd revised and extended edition, Wiley-VCH, Weinheim, ISBN: 9783527334155, 2014 T. Weymuth, E. P. A. Couzijn, P. Chen, M. Reiher, New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals, J. Chem. Theory Comput. 10 2014 3092–3103 [arXiv: 1403.5758] A. R. Finkelmann, M. T. Stiebritz, M. Reiher, Activation barriers of oxygen transformation at the active site of [FeFe] hydrogenases, Inorg. Chem. 53 2014 11890–11902 M. P. Haag, A. C. Vaucher, M. Bosson, S. Redon, M. Reiher, Interactive Chemical Reactivity Exploration, ChemPhysChem, 15 2014, 3301–3319 [arXiv: A. R. Finkelmann, H. M. Senn, M. Reiher, Hydrogen-Activation Mechanism of [Fe] Hydrogenase Revealed by Multi-Scale Modeling, Chem. Sci. 5 2014, 4474–4482 [arXiv: 1406.0166] B. Simmen, E. Matyus, M. Reiher, Electric Transition Dipole Moment in pre- Born-Oppenheimer Molecular Structure Theory, J. Chem. Phys. 141 2014, [arXiv: 1406.3785] D. Seebach, T. Yoshinari, A. Beck, M.-O. Ebert, A. Eschenmoser, J. Vilarrasa, J. Bures, C. Isart, A. M. Casta, A. Castro-Alvares, M. Reiher, How little amounts of impurities suffice to catalyze the interconversion of carbonyl compounds and iminium ions, or is there a metathesis through oxazetidinium ions? Experimental and theoretical investigations, Helv. Chim. Acta 97 2014, 1177–1203 C. Corminboeuf, M. Reiher, Editorial: Computational Chemistry in Switzerland, Chimia, 68, 2014, 589 M. Reiher, Faraday Discussion Contributions on ’Molecular Simulations and Visualization’, Faraday Disc. 169 2014, 143–166, 245–264, 379–401, 501–519 T. Weymuth, M. Reiher, Systematic Dependence of Transition-Metal Coordination Energies on Density-Functional Parametrizations, Int. J. Quantum Chem. 114 2015 90–98 T. Dresselhaus, J. Neugebauer, S. Knecht, S. Keller, Y. Ma, M. Reiher, Self- Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment, J. Chem. Phys. 2015 submitted [arXiv: 1409.1953] L. Freitag, S. Knecht, Sebastian F. Keller, M. G. Delcey, F. Aquilante, T. Bondo Pedersen, R. Lindh, M. Reiher, L. Gonz´alez, Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex, Phys. Chem. Chem. Phys. 2015 submitted M. Bergeler, C. Herrmann, M. Reiher, Mode-Tracking Based Stationary Point Optimization, J. Comput. Chem., 2015 submitted [arXiv: 1412.7872] Z. Li, X. Chen, M. Bergeler, M. Reiher, C.-Y. Su, H. Gr¨utzmacher, A Stable Phosphanyl Phosphaketene and Its Reactivity, Dalton Trans. 2015 submitted S. Keller, K. Boguslawski, T. Janowski, M. Reiher, P. Pulay, Selection of Active Spaces for Multiconfigurational Wavefunctions, J. Chem. Phys. 2015 submitted