Christopher J. Stein

Theoretical Physicist.

Curriculum Vitae

Academic positions

  • Group Leader in Theoretical Physics, University Duisburg-Essen (Germany), 2021 - now. Independent Research Group Computational Science of Interfaces
  • PostDoc in Theoretical Chemistry, UC Berkeley / Lawrence Berkeley National Lab, 2018-2021. Head of Group: Prof. Dr. Martin Head-Gordon Project: Grand-Canonical Electronic-Structure Methods for Electrocatalysis

Education

  • Ph.D. Theoretical Chemistry, ETH Zurich, 2015-2017.
    Advisor: Prof. Dr. Markus Reiher
    Thesis: Multi-Configurational Approaches for Electronic Structure and Molecular Vibrations
  • M.Sc. Chemistry (with distinction), Georg-August-Universität Göttingen, 2012-2014.
    Advisor: Prof. Dr. Peter Botschwina Thesis: Highly Accurate Calculation of the Spectroscopic Parameters of the Interstellar Molecules l-C3H+ and C4
  • B.Sc. Chemistry (with distinction), Georg-August-Universität Göttingen, 2009-2012.
    Advisors: Prof. Dr Peter Ford (University of California, Santa Barbara), Prof. Dr. Oliver Wenger Thesis: Synthesis and Analysis of New CO-Releasing Transition Metal Complexes

Awards and Fellowships

  • NRW Return fellowship to fund independent research group for 5 years, NRW, Germany (2021)
  • ACS Comp Division / Wiley Computers in Chemistry Outstanding Postdoc Award (2020)
  • ETH medal for outstanding doctoral thesis, Zurich (2019)
  • Berkeley Postdoc Association Professional Development Award, Berkeley (2019)
  • SNF Early.PostDoc Mobility Fellowship for my postdoctoral stay in the group of Prof. Martin Head-Gordon, UC Berkeley (2018-2020)
  • Poster Prize at the Symposium of Theoretical Chemistry in Bochum, Germany (2016)
  • SCS-Metrohm Award for the best oral contribution in Theoretical and Computational Chemistry at the SCS Fall Meeting, Zurich (2016)
  • Teaching Award for the lecture Atombau und chemische Bindung held jointly with the late Prof. Dr. Peter Botschwina at the University of Göttingen (2015)
  • Kékule Fellowship of the Fonds der Chemischen Industrie (2015-217)
  • Gustav-Tammann-Prize from the Faculty of Chemistry in Göttingen for the best masters degree (2014)
  • Otto-Wallach-Prize from the Faculty of Chemistry in Göttingen for the best bachelors degree (2012)
  • German Academic Exchange Service (DAAD) Scholarship for my semester abroad in Santa Barbara, California (2012)
  • Scholarship from the State of Lower Saxony Niedersachsenstipendium (2011 and 2013)
  • German National Merit Foundation Scholarship Studienstiftung des deutschen Volkes (2009-2014)

Software

  • Q-Chem, multi-purpose electronic-structure program package (contributor)
  • openMOLCAS, electronic-structure program package with focus on multi-configurational methods (contributor)
  • autoCAS, graphical user interface for the automated active space selection (main developer of initial release)
  • QCMaquis, quantum-chemical density matrix renormalization group program (contributor to earlier versions)

Talks

  • Implicit solvation, grand-canonical cluster models and structural diversity in energy materials, Theory Seminar, Technical University Munich, Germany. (online, 17.05.2020)
  • Accuracy, Pragmatism and Interpretability in Quantum-Chemical Calculations, Seminar of the graduate school on confinement-controlled chemistry, Ruhr-Universität Bochum, Germany. (online, 05.05.2021)
  • Unraveling complexity in energy materials: from accurate electronic-structure calculations to structure exploration, Applicants Seminar for tenure-track position in theoretical chemistry, Aarhus University, Denmark. (online, 20.11.2020)
  • Implicit electrolyte solvation models for quantum-chemical simulation, RESOLV Cluster of Excellence Autumn Workshop, Bochum University, Germany. (online, 10.11.2020)
  • A novel route toward ab initio battery modelling, Selection seminar for the NRW return fellowship, Düsseldorf, Germany. (online, 20.08.2020)
  • Heterogeneous (electro-)catalysis with grand-canonical cluster models, Applicants seminar for tenure-track position in theoretical chemistry, University of Wuppertal, Germany. (online, 19.08.2020)
  • Versatile cluster models for energy materials and heterogeneous catalysts, Applicants seminar for tenure-track position in energy materials modelling, RWTH Aachen, Germany. (online, 07.08.2020)
  • Heterogeneous electrocatalysis with grand-canonical cluster models, Applicants seminar for tenure-track position in theoretical chemistry, TU Braunschweig, Germany. (online, 09.06.2020)
  • Theoretical Modelling of Heterogeneous Catalysis on Realistic Surfaces, Early Career Award Semi-Final, Lawrence Berkeley National Laboratory, Berkeley, CA (13.3.2020)
  • Orbital Entanglement Analysis of Exchange-Coupled Transition Metal Complexes, ACS National Meeting, San Diego, CA (27.8.2019)
  • Automated Multi-Configurational Calculations and Their Analysis, ACS National Meeting, San Diego, CA (28.8.2019)
  • Understanding Exchange Coupling in Transition Metal Complexes with Orbital Entanglement, Quantum Bioinorganic Conference QBIC-V, Marseille, France (25.7.2019)
  • Modern Quantum-Chemical Concepts and Methods for Complex Chemistry, Joint Theory Seminar John Herbert / Alexander Sokolov Groups, Ohio State University (11.04.2019)
  • Modern Quantum-Chemical Methods for Complex Chemistry, Group Seminar Alan Aspuru-Guzik Matter Lab, University of Toronto (14.03.2019)
  • Modern Quantum-Chemical Concepts and Methods for Complex Systems, Seminar of Applicants for a Junior Professorship in Theoretical Chemistry, University of Bremen (09.07.2018)
  • Automated Multi-Configurational Calculations, ICQC Satellite Meeting on Strong Correlation, Strassbourg (25.06.2018)
  • Modern Quantum-Chemical Concepts and Methods for Complex Systems, Seminar of Applicants for a Junior Professorship in Theoretical Supramolecular Chemistry, University of Würzburg(09.04.2018)
  • Advancing Catalysis with Modern Quantum-Chemical Concepts and Methods, Seminar of Applicants for an Assistant Professorship in Theoretical Chemistry, TU Darmstadt (27.02.2018)
  • Automated Multi-Configurational Calculations, Symposium for Theoretical Chemistry, Basel (22.08.2017)
  • Automated Selection of Active Orbital Spaces, Group Seminar - Heather Kulik Group, Massachusetts Institute of Technology, Boston (19.07.2017)
  • Vibrational Density Matrix Renormalization Group, International Workshop on Molecular Quantum Dynamics and Kinetics, Zurich (19.04.2017)
  • Automated Selection of Active Orbital Spaces, Molcas Developer Meeting, Jerusalem (09.02.2017)
  • Quantitative Reaction Energies from an Automated Multi-Configurational Approach, Fall Meeting of the Swiss Chemical Society, Zurich (15.09.2016)

Conference Contributions (Posters)

  • Toward the investigation of electrocatalysis with grand-canonical cluster models and implicit solvation, Symposium for Theoretical Chemistry, Würzburg, Germany (online, September 2021).
  • Toward Electrocatalysis on Metal Clusters Coupled to an Electron Reservoir, ACS National Meeting, San Diego, CA (August 2019)
  • Toward Electrocatalysis on Metal Clusters Coupled to an Electron Reservoir, 9th MQM, Heidelberg, Germany (July 2019)
  • Automated Multi-Configurational Calculations, 11th Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC, Munich (August 2017)
  • Automated Selection of Active Orbital Spaces, ACS National Meeting, San Francisco (April 2017)
  • Quantitative Reaction Energies from an Automated Multi-Configurational Approach, Symposium for Theoretical Chemistry, Bochum (September 2016)
  • Automated Active Orbital Space Selection for Multi-Configurational Calculations, 8th Molecular Quantum Mechanics Conference, Uppsala (June 2016)
  • Active Orbital Space Selection Based on Density Matrices, Workshop on Reduced Density Matrices in Quantum Physics and Role of Fermionic Exchange Symmetry, Oxford (April 2016)
  • Theoretical Rovibrational Spectroscopy of C4: A Linear Molecule of Astrochemical Interest, Free Radicals Symposium at Lake Tahoe, CA (August 2015)
  • N−3 and CO2: Challenging Theoretical Rovibrational Spectroscopy, Symposium for Theoretical Chemistry, Vienna (September 2014)
  • N−3 and CO2: Challenging Theoretical Rovibrational Spectroscopy, Bunsentagung, Hamburg (April 2014)
  • Theoretical Rovibrational Spectroscopy of the Highly Anharmonic Systems FHF− and ClHCl−, Symposium for Theoretical Chemistry, Erlangen (September 2013)
  • Theoretical Rovibrational Spectroscopy of the Highly Anharmonic Systems FHF− and ClHCl−, Bunsentagung, Karlsruhe (April 2013)