World's Best Scientists 2026 revealed!
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Chemistry
Germany
2026
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Materials Science
Germany
2026

D-Index & Metrics

Materials Science

D-Index
151
Citations
80138
World Ranking
153
National Ranking
9

Chemistry

D-Index
151
Citations
85910
World Ranking
129
National Ranking
10

Physics

D-Index
158
Citations
91609
World Ranking
220
National Ranking
16

Research.com Recognitions

  • 2026 - Research.com Chemistry in Germany Leader Award
  • 2026 - Research.com Materials Science in Germany Leader Award
  • 2025 - Research.com Chemistry in Germany Leader Award
  • 2025 - Research.com Materials Science in Germany Leader Award
  • 2022 - Research.com Chemistry in Germany Leader Award
  • 2022 - Research.com Materials Science in Germany Leader Award
  • 2017 - German National Academy of Sciences Leopoldina - Deutsche Akademie der Naturforscher Leopoldina – Nationale Akademie der Wissenschaften Physics
  • 2004 - Max Born Medal and Prize, German Physical Society, Institute of Physics
  • 1998 - Fellow of American Physical Society (APS) Citation For significant contributions to elucidating atomicscale structures in solids and solid surfaces by firstprinciples approaches

Overview

Matthias Scheffler is affiliated with the Fritz Haber Institute of the Max Planck Society in Germany. Their research primarily focuses on materials science, with specific contributions to materials chemistry and catalysis. The scientist's work extends into subfields such as atomic and molecular physics and optics, biomedical engineering, as well as electrical and electronic engineering.

The main topics covered in their research include:

  • Machine Learning in Materials Science
  • Catalysis and Oxidation Reactions
  • Advanced Chemical Physics Studies
  • Catalytic Processes in Materials Science
  • X-ray Diffraction in Crystallography
  • Electron and X-Ray Spectroscopy Techniques
  • Thermal properties of materials

Some of the frequent co-authors collaborating with Matthias Scheffler are:

  • Christian Carbogno
  • Luca M. Ghiringhelli
  • Thomas A. R. Purcell
  • Lucas Foppa
  • Claudia Draxl

The scientist commonly publishes in the following venues:

  • arXiv (Cornell University)
  • Physical Review Materials
  • Physical review. B./Physical review. B
  • npj Computational Materials
  • The Journal of Chemical Physics

Notable recent papers include:

  • "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science" (2022, Physical Chemistry Chemical Physics)
  • "FAIR data enabling new horizons for materials research" (2022, Nature)
  • "Roadmap on organic-inorganic hybrid perovskite semiconductors and devices" (2021, APL Materials)
  • "Roadmap on Machine learning in electronic structure" (2022, Electronic Structure)
  • "Identifying domains of applicability of machine learning models for materials science" (2020, Nature Communications)

Several awards have been conferred to Matthias Scheffler, emphasizing their role in the physics community. These include:

  • German National Academy of Sciences Leopoldina - Deutsche Akademie der Naturforscher Leopoldina - Nationale Akademie der Wissenschaften (2017, Physics)
  • Max Born Medal and Prize, German Physical Society, Institute of Physics (2004)
  • Fellow of American Physical Society (APS) (1998, Citation For significant contributions to elucidating atomic-scale structures in solids and solid surfaces by first-principles approaches)

Best Publications

  • Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data

    Alexandre Tkatchenko;Matthias Scheffler

  • Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals

    Volker Blum;Ralf Gehrke;Felix Hanke;Paula Havu

  • Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)

    Jörg Neugebauer;Matthias Scheffler

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

    Karsten Reuter;Matthias Scheffler

  • Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

    Martin Fuchs;Matthias Scheffler

  • Accurate and Efficient Method for Many-Body van der Waals Interactions

    Alexandre Tkatchenko;Robert A. DiStasio;Roberto Car;Matthias Scheffler

  • New tolerance factor to predict the stability of perovskite oxides and halides

    Christopher J. Bartel;Christopher A. Sutton;Bryan R. Goldsmith;Runhai Ouyang

  • Reproducibility in density functional theory calculations of solids

    Kurt Lejaeghere;Gustav Bihlmayer;Torbjörn Björkman;Torbjörn Björkman;Peter Blaha

  • Big Data of Materials Science -- Critical Role of the Descriptor

    Luca M. Ghiringhelli;Jan Vybiral;Sergey V. Levchenko;Claudia Draxl

  • Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

    Michel Bockstedte;Alexander Kley;Jörg Neugebauer;Matthias Scheffler

  • The CO/Pt(111) puzzle

    Peter J. Feibelman;B. Hammer;J. K. Norskov;F. Wagner

  • CO oxidation as a prototypical reaction for heterogeneous processes

    Hans-Joachim Freund;Gerard Meijer;Matthias Scheffler;Robert Schlögl

  • Resolution-of-identity approach to Hartree?Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions

    Xinguo Ren;Patrick Rinke;Volker Blum;Jürgen Wieferink

  • Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals.

    Michael Methfessel;D. Hennig;Matthias Scheffler

  • Single-mode solid-state single photon source based on isolated quantum dots in pillar microcavities

    E. Moreau;I. Robert;J. M. Gérard;I. Abram

  • Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

    Katja Hansen;Grégoire Montavon;Franziska Biegler;Siamac Fazli

  • Analysis of separable potentials

    Xavier Gonze;Roland Stumpf;Matthias Scheffler

  • Hallmark of Perfect Graphene

    Elizabeth J. Duplock;Matthias Scheffler;Philip J. D. Lindan

  • Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

    V. Havu;V. Blum;P. Havu;M. Scheffler

  • Effect of the environment on alpha-Al2O3 (0001) surface structures

    Xiao-Gang Wang;Anne Chaka;Anne Chaka;Matthias Scheffler

  • CO Oxidation as a Prototypical Reaction for Heterogeneous Processes

    Hans‐Joachim Freund;Gerard Meijer;Matthias Scheffler;Robert Schloegl

Frequent Co-Authors

Karsten Reuter
Karsten Reuter Fritz Haber Institute of the Max Planck Society
Peter Kratzer
Peter Kratzer University of Duisburg-Essen
Alexandre Tkatchenko
Alexandre Tkatchenko University of Luxembourg
Catherine Stampfl
Catherine Stampfl University of Sydney
Jörg Neugebauer
Jörg Neugebauer Max Planck Institute for Iron Research
Angelos Michaelides
Angelos Michaelides University of Cambridge
Angel Rubio
Angel Rubio Max Planck Institute for the Structure and Dynamics of Matter
Chris G. Van de Walle
Chris G. Van de Walle University of California, Santa Barbara
Gerard Meijer
Gerard Meijer Fritz Haber Institute of the Max Planck Society
Wolfgang Moritz
Wolfgang Moritz Ludwig-Maximilians-Universität München

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