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Chemistry

D-Index
88
Citations
28598
World Ranking
2278
National Ranking
168

Overview

Karsten Reuter is affiliated with the Fritz Haber Institute of the Max Planck Society in Germany. Their research spans significant areas within materials science and engineering, focusing particularly on the interface of computational methods and catalytic materials.

The main fields of study include:

  • Materials Science
  • Engineering

Within these fields, their subfield expertise covers:

  • Materials Chemistry
  • Electrical and Electronic Engineering
  • Renewable Energy, Sustainability and the Environment
  • Atomic and Molecular Physics, and Optics
  • Electrochemistry

Reuter's work addresses key topics such as:

  • Machine Learning in Materials Science
  • Electrocatalysts for Energy Conversion
  • Electrochemical Analysis and Applications
  • Computational Drug Discovery Methods
  • Catalysis and Oxidation Reactions
  • Catalytic Processes in Materials Science
  • Advanced Chemical Physics Studies

Their frequent publication venues are:

  • The Journal of Chemical Physics (17 publications)
  • arXiv (Cornell University) (16 publications)
  • ACS Catalysis (14 publications)
  • Journal of Chemical Theory and Computation (10 publications)
  • Nature Catalysis (7 publications)

Notable recent papers include:

  • "Implicit Solvation Methods for Catalysis at Electrified Interfaces," 2021, published in Chemical Reviews
  • "A foundation model for atomistic materials chemistry," 2023, published in arXiv (Cornell University)
  • "Machine learning in chemical reaction space," 2020, published in Nature Communications
  • "Mapping Materials and Molecules," 2020, published in Accounts of Chemical Research
  • "Exploring catalytic reaction networks with machine learning," 2023, published in Nature Catalysis

Frequent co-authors working with Karsten Reuter include:

  • Johannes T. Margraf
  • Christoph Scheurer
  • Nicolas G. Hörmann
  • Christian Künkel
  • Hendrik H. Heenen

Their research contributions concentrate on integrating machine learning techniques with atomistic modeling to explore reaction networks and catalytic processes, particularly in the context of energy conversion and sustainable materials development. This work intersects advanced chemical physics and electrochemical applications, emphasizing computational approaches to address challenges in catalysis and materials chemistry.

Best Publications

  • Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals

    Volker Blum;Ralf Gehrke;Felix Hanke;Paula Havu

  • Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure

    Karsten Reuter;Matthias Scheffler

  • Report on the sixth blind test of organic crystal-structure prediction methods

    Anthony M. Reilly;Richard I. Cooper;Claire S. Adjiman;Saswata Bhattacharya

  • Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

    Erik R. McNellis;Jörg Meyer;Karsten Reuter

  • First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions

    Karsten Reuter;Matthias Scheffler

  • Interfacial challenges in solid-state Li ion batteries.

    Alan C. Luntz;Johannes Voss;Karsten Reuter;Karsten Reuter

  • Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2

    Karsten Reuter;Matthias Scheffler

  • Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions.

    Kai F. Kalz;Ralph Kraehnert;Muslim Dvoyashkin;Roland Dittmeyer

  • Charge Transport in Molecular Materials: An Assessment of Computational Methods

    Harald Oberhofer;Karsten Reuter;Jochen Blumberger;Jochen Blumberger

  • First-principles kinetic Monte Carlo simulations for heterogeneous catalysis : Application to the Co oxidation at RuO2(110)

    Karsten Reuter;Matthias Scheffler

  • The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics.

    Karsten Reuter;Karsten Reuter;Daan Frenkel;Matthias Scheffler

  • Dissociation of O2 at Al(111): the role of spin selection rules.

    Jörg Behler;Bernard Delley;Sönke Lorenz;Karsten Reuter

  • The Pd(100)-(root 5 x root 5)R27 degrees-O surface oxide revisited

    M Todorova;Edvin Lundgren;V Blum;Anders Mikkelsen

  • Lewis-Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes.

    Moritz W Schreiber;Craig P Plaisance;Martin Baumgärtl;Karsten Reuter

  • Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures

    E. Lundgren;J. Gustafson;A. Mikkelsen;J.N. Andersen

  • Structure and energetics of azobenzene on Ag(111): benchmarking semiempirical dispersion correction approaches.

    G. Mercurio;E. R. McNellis;I. Martin;S. Hagen

  • Thermodynamic stability of PdO surfaces

    Jutta Rogal;Karsten Reuter;Matthias Scheffler

  • Catalysis and corrosion: the theoretical surface-science context

    Catherine Stampfl;M. Veronica Ganduglia-Pirovano;Karsten Reuter;Matthias Scheffler

  • The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited

    M. Todorova;E. Lundgren;V. Blum;A. Mikkelsen

  • Evaluating different classes of porous materials for carbon capture

    Johanna M. Huck;Johanna M. Huck;Li-Chiang Lin;Adam H. Berger;Mahdi Niknam Shahrak

  • Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium

    Sourav Laha;Yonghyuk Lee;Filip Podjaski;Filip Podjaski;Daniel Weber;Daniel Weber

Frequent Co-Authors

Matthias Scheffler
Matthias Scheffler Fritz Haber Institute of the Max Planck Society
K. Heinz
K. Heinz University of Erlangen-Nuremberg
Alexandre Tkatchenko
Alexandre Tkatchenko University of Luxembourg
Francisco J. Garcia-Vidal
Francisco J. Garcia-Vidal Autonomous University of Madrid
Markus Lackinger
Markus Lackinger Technical University of Munich
Fernando Flores
Fernando Flores Autonomous University of Madrid
Catherine Stampfl
Catherine Stampfl University of Sydney
Ulrich Starke
Ulrich Starke Max Planck Society
Dirk Volkmer
Dirk Volkmer University of Augsburg
Bettina V. Lotsch
Bettina V. Lotsch Max Planck Society

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