Computational Chemistry

Van 't Hoff Institute for Molecular Sciences University of Amsterdam

  • People
    • Dr. A. (Alberto) Pérez de Alba Ortíz
    • Prof. dr. ir. B. (Bernd) Ensing
    • Dr. D. (David) Dubbeldam
    • Prof. dr. E.J. (Evert Jan) Meijer
    • Dr. ir. I.M. (Ioana) Ilie
    • Dr. J. (Jocelyne) Vreede
    • Prof. dr. P.G. (Peter) Bolhuis
    • Dr. Peter S. Rice
    • Dr. Stefano Polla
    • Prof. dr. P. D. (Pieter) Iedema
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    • Biomolecular Systems
    • Chemical Reactivity, Catalysis, and Molecular Modeling
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    • Soft matter
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    • MDNA
    • Finding Collective Variables with FABULOUS
    • OpenPathSampling
    • Path-metadynamics with Plumed 2.5
    • pKa calculation with a proton transfer collective variable
    • Trace IRC
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    • RASPA
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New paper on RASPA3 by Youri and David

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  • Just Published
  • New paper on RASPA3 by Youri and David
  • youri ran
  • September 16, 2024
  • Just Published

Youri, David and their international collaborators present RASPA3 in their new article in the Journal of Chemical Physics:
RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

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Alberto appointed as member of the Amsterdam Young Academy

News

Mike and Ioana’s new paper out on Chemistry Europe

October 23, 2026

Niki wins Best Oral Presentation at ACS Fall meeting in Chicago

October 23, 2026

Eline’s Bayesian Umbrella Quadrature in the cover of JCTC and presented at GRC

August 18, 2026

Ioana awarded first ever NextGenChem award

July 2, 2026

Alexander’s stoichiometry-based ML for discovery of salt hydrates published in Communications Materials

June 5, 2026

Stefano Polla appointed assistant professor in quantum computing for chemistry

May 19, 2026

Contact Us

  • Visiting Address
    Science Park 904
    1098 XH Amsterdam
  • Postal Address
    Van ‘t Hoff Insitute for Molecular Sciences
    University of Amsterdam
    Postbus 94157
    1090 GD Amsterdam

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    • Dr. ir. I.M. (Ioana) Ilie
    • Prof. dr. P.G. (Peter) Bolhuis
    • Dr. D. (David) Dubbeldam
    • Prof. dr. ir. B. (Bernd) Ensing
    • Prof. dr. P. D. (Pieter) Iedema
    • Prof. dr. E.J. (Evert Jan) Meijer
    • Dr. J. (Jocelyne) Vreede
    • Current Group Members
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