World's Best Scientists 2026 revealed!
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Chemistry
Switzerland
2025
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Materials Science
Switzerland
2025

D-Index & Metrics

Materials Science

D-Index
124
Citations
52141
World Ranking
427
National Ranking
157

Chemistry

D-Index
131
Citations
99588
World Ranking
299
National Ranking
139

Research.com Recognitions

  • 2025 - Research.com Chemistry in Switzerland Leader Award
  • 2025 - Research.com Materials Science in Switzerland Leader Award

Overview

Berend Smit is affiliated with the École Polytechnique Fédérale de Lausanne in Switzerland and has contributed extensively to the fields of materials science, chemistry, and engineering. Their research output includes over one hundred publications, demonstrating a focus on materials chemistry, inorganic chemistry, and mechanical and biomedical engineering subfields.

The researcher has made significant contributions to several key topics, particularly metal-organic frameworks and their synthesis and applications, machine learning in materials science, and carbon dioxide capture technologies. Other topics addressed in their work include phase equilibria and thermodynamics, covalent organic framework applications, computational drug discovery methods, and the use of X-ray diffraction in crystallography.

Berend Smit's publication record includes collaborations with frequent coauthors such as Kevin Maik Jablonka, Susana García, Seyed Mohamad Moosavi, Christopher P. Ireland, and Andres Ortega-Guerrero. Their work is published in a variety of venues, with the most frequent being Zenodo (CERN European Organization for Nuclear Research), SSRN Electronic Journal, Nature Communications, Digital Discovery, and ACS Applied Materials & Interfaces.

Notable recent papers include:

  • Understanding the diversity of the metal-organic framework ecosystem, 2020, Nature Communications
  • The Role of Machine Learning in the Understanding and Design of Materials, 2020, Journal of the American Chemical Society
  • Materials Cloud, a platform for open computational science, 2020, Repository for Publications and Research Data (ETH Zurich)
  • Leveraging large language models for predictive chemistry, 2024, Nature Machine Intelligence
  • SELFIES and the future of molecular string representations, 2022, Patterns

The work spans contributions to novel computational methods and open platforms for science, as well as advancing machine learning applications in chemistry and materials discovery. Their publications have attracted significant citations, indicating engagement with ongoing scientific discourse in their research communities.

Best Publications

  • Understanding molecular simulation: from algorithms to applications

    D. Frenkel;B. Smit

  • Understanding Molecular Simulation

    Daan Frenkel;Berend Smit

  • Carbon Dioxide Capture: Prospects for New Materials

    Deanna M. D'Alessandro;Berend Smit;Jeffrey R. Long

  • Carbon capture and storage (CCS): the way forward

    Mai Bui;Claire S. Adjiman;André Bardow;Edward J. Anthony

  • Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

    Thomas M. McDonald;Jarad A. Mason;Xueqian Kong;Eric D. Bloch

  • Molecular Dynamics Simulations

    Daan Frenkel;Berend Smit

  • Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

    Berend Smit;Theo L. M. Maesen

  • Understanding molecular simulation : from algorithms to applications. 2nd ed.

    D. Frenkel;B. Smit

  • Data-driven design of metal-organic frameworks for wet flue gas CO2 capture.

    Peter G. Boyd;Arunraj Chidambaram;Enrique García-Díez;Christopher P. Ireland

  • Correction: Corrigendum: Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks

    Dawei Feng;Kecheng Wang;Zhangwen Wei;Ying-Pin Chen

  • Novel scheme to study structural and thermal properties of continuously deformable molecules

    D. Frenkel;G.C.A.M. Mooij;B. Smit

  • Towards a molecular understanding of shape selectivity

    Berend Smit;Berend Smit;Berend Smit;Theo L. M. Maesen

  • In silico screening of carbon-capture materials

    Li-Chiang Lin;Adam H. Berger;Richard L. Martin;Jihan Kim

  • Computer simulations of vapor-liquid phase equilibria of n-alkanes

    Berend Smit;Sami Karaborni;J. Ilja Siepmann

  • Simulating the critical behaviour of complex fluids

    J.I. Siepmann;J.I. Siepmann;S. Karaborni;B. Smit

  • Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite

    T. J. H. Vlugt;R. Krishna;B. Smit

  • Phase diagrams of Lennard‐Jones fluids

    B. Smit

  • Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture

    Zoey R. Herm;Joseph A. Swisher;Berend Smit;Rajamani Krishna

  • Selective binding of O2 over N2 in a redox-active metal-organic framework with open iron(II) coordination sites.

    Eric D. Bloch;Leslie J. Murray;Wendy L. Queen;Sachin M. Chavan

  • Understanding the diversity of the metal-organic framework ecosystem

    Seyed Mohamad Moosavi;Seyed Mohamad Moosavi;Aditya Nandy;Kevin Maik Jablonka;Daniele Ongari

  • The swelling of clays: molecular simulations of the hydration of montmorillonite.

    S. Karaborni;B. Smit;W. Heidug;J. Urai

Frequent Co-Authors

Maciej Haranczyk
Maciej Haranczyk Madrid Institute for Advanced Studies
Li-Chiang Lin
Li-Chiang Lin The Ohio State University
Jeffrey R. Long
Jeffrey R. Long Lawrence Berkeley National Laboratory
Jeffrey B. Neaton
Jeffrey B. Neaton University of California, Berkeley
Daan Frenkel
Daan Frenkel University of Cambridge
Thijs J. H. Vlugt
Thijs J. H. Vlugt Delft University of Technology
Jeffrey A. Reimer
Jeffrey A. Reimer University of California, Berkeley
Sofia Calero
Sofia Calero Eindhoven University of Technology
Rajamani Krishna
Rajamani Krishna University of Amsterdam
Kyriakos C. Stylianou
Kyriakos C. Stylianou Oregon State University

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