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Markus Reiher

Markus Reiher

D-Index & Metrics

Chemistry

D-Index
93
Citations
35776
World Ranking
1768
National Ranking
34

Overview

Markus Reiher is affiliated with ETH Zurich in Switzerland, focusing on research in the fields of Physics and Astronomy. Their work predominantly addresses subfields such as Atomic and Molecular Physics, and Optics, Materials Chemistry, Molecular Biology, Computational Theory and Mathematics, and Artificial Intelligence.

The scientist's research topics cover a diverse range of areas including Machine Learning in Materials Science, Advanced Chemical Physics Studies, Computational Drug Discovery Methods, Spectroscopy and Quantum Chemical Studies, Protein Structure and Dynamics, Quantum Computing Algorithms and Architecture, as well as Catalysis and Oxidation Reactions.

Markus Reiher has contributed to numerous scientific publications. Notable recent papers include:

  • Modern quantum chemistry with OpenMolcas, 2020, The Journal of Chemical Physics
  • The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges, 2020, The Journal of Chemical Physics
  • The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, 2023, Journal of Chemical Theory and Computation
  • Quantum computing enhanced computational catalysis, 2021, Physical Review Research
  • Hardware efficient quantum algorithms for vibrational structure calculations, 2020, Chemical Science

Frequent collaborators in their research include Alberto Baiardi, Thomas Weymuth, Moritz Bensberg, Jan P. Unsleber, and Miguel Steiner.

Markus Reiher's work is regularly published in a variety of venues, with frequent publications in:

  • arXiv (Cornell University)
  • Zenodo (CERN European Organization for Nuclear Research)
  • Journal of Chemical Theory and Computation
  • The Journal of Chemical Physics
  • The Journal of Physical Chemistry A

Best Publications

  • Software news and update MOLCAS 7 : The Next Generation

    Francesco Aquilante;Luca De Vico;Nicolas Ferré;Giovanni Ghigo

  • Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    Francesco Aquilante;Jochen Autschbach;Rebecca K. Carlson;Liviu F. Chibotaru

  • Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

    Markus Reiher;Oliver Salomon;Bernd Artur Hess

  • OpenMolcas : From Source Code to Insight

    Ignacio Fernández Galván;Morgane Vacher;Ali Alavi;Celestino Angeli

  • Elucidating reaction mechanisms on quantum computers

    Markus Reiher;Nathan Wiebe;Krysta M. Svore;Dave Wecker

  • The generalized Douglas–Kroll transformation

    Alexander Wolf;Markus Reiher;Bernd Artur Hess

  • Assertion and validation of the performance of the B3LYP* functional for the first transition metal row and the G2 test set

    Oliver Salomon;Markus Reiher;Bernd Artur Hess

  • Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order.

    Markus Reiher;Alexander Wolf

  • Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene

    Johannes Neugebauer;Markus Reiher;Carsten Kind;Bernd A. Hess

  • Exact decoupling of the Dirac Hamiltonian. I. General theory

    Markus Reiher;Alexander Wolf

  • Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science

    Markus Reiher;Alexander Wolf

  • Theoretical study of the Fe(phen)(2)(NCS)(2) spin-crossover complex with reparametrized density functionals.

    Markus Reiher

  • Modern quantum chemistry with [Open]Molcas

    Francesco Aquilante;Jochen Autschbach;Alberto Baiardi;Stefano Battaglia

  • Relativistic Quantum Chemistry

    Markus Reiher;Alexander Wolf

  • Automated Selection of Active Orbital Spaces.

    Christopher J. Stein;Markus Reiher

  • Exact decoupling of the relativistic Fock operator

    Daoling Peng;Markus Reiher

  • The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

    Konrad Heinrich Marti;Markus Reiher

  • Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry

    Markus Reiher

  • The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

    Alberto Baiardi;Markus Reiher

  • New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals.

    Thomas Weymuth;Erik P. A. Couzijn;Peter Chen;Markus Reiher

  • Spin in density‐functional theory

    Christoph R. Jacob;Markus Reiher

  • Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.

    Konrad H. Marti;Irina Malkin Ondík;Gerrit Moritz;Markus Reiher

Frequent Co-Authors

Johannes Neugebauer
Johannes Neugebauer University of Münster
Christoph R. Jacob
Christoph R. Jacob Technische Universität Braunschweig
Barbara Kirchner
Barbara Kirchner University of Bonn
Helmar Görls
Helmar Görls Friedrich Schiller University Jena
Matthias Westerhausen
Matthias Westerhausen Friedrich Schiller University Jena
Roland Lindh
Roland Lindh Uppsala University
Jochen Autschbach
Jochen Autschbach University at Buffalo, State University of New York
Matthias Troyer
Matthias Troyer Microsoft (United States)
Frank W. Heinemann
Frank W. Heinemann University of Erlangen-Nuremberg
Dieter Sellmann
Dieter Sellmann University of Erlangen-Nuremberg

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