David Dubbeldam

Best Publications

• RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

  David Dubbeldam;Sofía Calero;Donald E. Ellis;Randall Q. Snurr

  1960
  Citations

• Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks

  Krista S. Walton;Andrew R. Millward;David Dubbeldam;Houston Frost

  615
  Citations

• On the inner workings of Monte Carlo codes

  David Dubbeldam;Ariana Torres-Knoop;Krista S. Walton

  469
  Citations

• United Atom Force Field for Alkanes in Nanoporous Materials

  D. Dubbeldam;Sofia Calero;T. J.H. Vlugt;R. Krishna

  417
  Citations

• Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

  David Dubbeldam;Krista S. Walton;Donald E. Ellis;Randall Q. Snurr

  404
  Citations

• Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites.

  Sofía Calero;David Dubbeldam;Rajamani Krishna;Berend Smit

  316
  Citations

• Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

  Almudena García-Sánchez;Conchi O. Ania;José B. Parra;David Dubbeldam

  267
  Citations

• Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

  T. J. H. Vlugt;E. García-Pérez;D. Dubbeldam;S. Ban

  262
  Citations

• Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation.

  David Farrusseng;Cécile Daniel;Cyril Gaudillère;Ugon Ravon

  259
  Citations

• Mechanical Properties in Metal–Organic Frameworks: Emerging Opportunities and Challenges for Device Functionality and Technological Applications

  Nicholas C. Burtch;Jurn Heinen;Thomas D. Bennett;David Dubbeldam

  253
  Citations

• Recent developments in the molecular modeling of diffusion in nanoporous materials

  D. Dubbeldam;R. Q. Snurr

  233
  Citations

• Force field parametrization through fitting on inflection points in isotherms.

  D. Dubbeldam;Sofia Calero;T. J.H. Vlugt;R. Krishna

  218
  Citations

• Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory

  D. Dubbeldam;E. Beerdsen;T. J. H. Vlugt;B. Smit

  203
  Citations

• A computational study of CO2, N2, and CH4 adsorption in zeolites

  E. García-Pérez;J. B. Parra;C. O. Ania;A. García-Sánchez

  200
  Citations

• iRASPA: GPU-accelerated visualization software for materials scientists

  David Dubbeldam;Sofía Calero;Thijs J.H. Vlugt

  190
  Citations

• Feasibility of zeolitic imidazolate framework membranes for clean energy applications

  Aaron W Thornton;David Dubbeldam;Ming Liu;Bradley Paul Ladewig

  179
  Citations

• Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1

  David Dubbeldam;Houston Frost;Krista S. Walton;Randall Q. Snurr

  161
  Citations

• Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems

  E. Beerdsen;B. Smit;D. Dubbeldam

  147
  Citations

• Understanding Diffusion in Nanoporous Materials

  E. Beerdsen;E. Beerdsen;D. Dubbeldam;D. Dubbeldam;B. Smit;B. Smit

  145
  Citations

• Separation and Molecular-Level Segregation of Complex Alkane Mixtures in Metal−Organic Frameworks

  David Dubbeldam;Casey J. Galvin;Krista S. Walton;Donald E. Ellis

  144
  Citations