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| Frank Neese | |
|---|---|
| Name | Frank Neese |
| Birth date | 1967 |
| Birth place | Dortmund, West Germany |
| Nationality | German |
| Fields | Theoretical chemistry, Computational chemistry, Spectroscopy |
| Workplaces | University of Bonn, Max Planck Institute for Coal Research, University of Frankfurt |
| Alma mater | University of Cologne, University of Bonn |
| Known for | Development of ORCA, electronic structure methods, spectroscopic interpretation |
Frank Neese is a German theoretical chemist known for contributions to quantum chemistry, computational spectroscopy, and the development of the ORCA electronic structure package. He has held positions at major European research institutions and has influenced interpretation of experimental data across inorganic chemistry, bioinorganic chemistry, and catalysis. His work has linked theoretical methods with experimental techniques such as electron paramagnetic resonance and Mössbauer spectroscopy.
Neese was born in Dortmund and completed undergraduate and graduate studies at the University of Cologne and the University of Bonn. During his doctoral studies he worked on electronic structure theory and computational methods, interacting with research groups at the Max Planck Institute for Coal Research and collaborating with investigators from the Fritz Haber Institute of the Max Planck Society and the Max Planck Institute for Chemical Energy Conversion. His formative mentors and collaborators included scholars associated with the University of Münster and the University of Stuttgart, and his early network encompassed researchers from the ETH Zurich, the University of Cambridge, and the California Institute of Technology.
Neese's academic appointments have included positions at the Max Planck Institute for Coal Research, a professorship at the University of Bonn, and leadership roles tied to computational chemistry at the University of Frankfurt. He has been director of theoretical chemistry groups connected to the Max Planck Society and has supervised postdoctoral researchers from institutions such as the Imperial College London, the University of Oxford, and the University of California, Berkeley. His career features collaborations with experimentalists at the Jülich Research Centre, the Helmholtz Association, and synchrotron facilities like the European Synchrotron Radiation Facility and the Deutsches Elektronen-Synchrotron. Neese has been involved in organizing symposia at the Gordon Research Conferences, meetings of the American Chemical Society, and workshops at the Royal Society.
Neese is widely recognized for developing computational approaches that bridge quantum chemistry with spectroscopic observables. He led the development of the ORCA program, a widely used electronic structure package applied by researchers at the Max Planck Institute for Coal Research, the Weizmann Institute of Science, and the Scripps Research Institute. His methodological contributions include advances in density functional theory as implemented for transition metal complexes relevant to coordination chemistry, bioinorganic studies at the Max Planck Institute for Chemical Energy Conversion, and homogeneous catalysis explored at the University of California, Irvine. Neese introduced practical treatments of relativistic effects for heavy elements that found application in studies at the Lawrence Berkeley National Laboratory and the Argonne National Laboratory.
A major thread of his work is theoretical interpretation of spectroscopic techniques: he formulated protocols for simulating electron paramagnetic resonance that are used alongside experiments at the National Institute of Standards and Technology and paramagnetic nuclear magnetic resonance relevant to research at the University of Pennsylvania. Neese's Mössbauer parameter calculations have informed analyses from groups at the Max Planck Institute for Iron Research and the University of Minnesota. He has also developed approaches for calculating electronic excited states applied to photochemistry investigated at the California Institute of Technology and the University of Cambridge.
His theoretical frameworks have been applied to problems in enzymology, including active site electronic structures studied in collaboration with teams at the Swiss Federal Institute of Technology in Lausanne and the University of Groningen, and to energy conversion catalysts explored with investigators at the Paul Scherrer Institute and the Oak Ridge National Laboratory.
Neese's work has been recognized with awards and honors from multiple institutions. He has received distinctions associated with the Max Planck Society and prizes conferred by the German Chemical Society and European scientific organizations. He has been elected to academies and societies including membership nominations linked to the Academia Europaea and national science academies with ties to the Leopoldina (German National Academy of Sciences). His program development and mentoring have been acknowledged in awards allied to computational chemistry units at the Royal Society of Chemistry and through invited plenary lectures at venues such as the International Conference on Quantum Chemistry and the American Physical Society meetings.
Notable publications include methodological papers on electronic structure theory, spectroscopic simulations, and ORCA program descriptions published in collaboration with colleagues from the University of Zurich, the University of Vienna, and the University of Barcelona. Representative works appear in journals and proceedings associated with the Royal Society of Chemistry, the American Chemical Society, the European Chemical Society, and international series linked to the Institute of Physics. These publications have been used by researchers at the University of Tokyo, the Seoul National University, and the Indian Institute of Science.
Neese has engaged in scientific outreach, contributing to workshops and summer schools organized by the Gordon Research Conferences, the European Molecular Biology Laboratory, and the International Union of Pure and Applied Chemistry. He has participated in doctoral training programs with partners at the European University Institute and has maintained collaborations with industrial research teams at corporations connected to the BASF and Evonik Industries. His public engagement includes lectures at institutions such as the Humboldt University of Berlin and participation in panel discussions hosted by the German Research Foundation.
Category:Theoretical chemists Category:German chemists Category:Computational chemistry