David Dubbeldam

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

David Dubbeldam, Sofı́a Calero, D. E. Ellis et al. · Molecular Simulation · 2015 · 1.9K citations · Full text

Engineering, Nanoporous Material, Material Simulation +22

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

Krista S. Walton, Andrew R. Millward, David Dubbeldam et al. · Journal of the American Chemical Society · 2007 · 530 citations

Engineering, Computational Chemistry, Chemistry +16

On the inner workings of Monte Carlo codes

David Dubbeldam, Ariana Torres‐Knoop, Krista S. Walton · Molecular Simulation · 2013 · 415 citations · Full text

Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

David Dubbeldam, Krista S. Walton, D. E. Ellis et al. · Angewandte Chemie International Edition · 2007 · 328 citations

Materials Science, Chemical Thermodynamics, Engineering +10

United Atom Force Field for Alkanes in Nanoporous Materials

David Dubbeldam, Sofı́a Calero, Thijs J. H. Vlugt et al. · The Journal of Physical Chemistry B · 2004 · 325 citations · Full text

Materials Science, Molecular Sieve, Chemical Engineering +15