From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool

COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Huai Sun · The Journal of Physical Chemistry B · 1998 · 5.9K citations

Natural Sciences, Chemistry, Physics +17

Transferable Potentials for Phase Equilibria. 1. United-Atom Description of <i>n</i>-Alkanes

Marcus G. Martin, J. Ilja Siepmann · The Journal of Physical Chemistry B · 1998 · 2.9K citations

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Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble

Athanassios Z. Panagiotopoulos · Molecular Physics · 1987 · 2K citations

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Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble

Athanassios Z. Panagiotopoulos · Molecular Physics · 2002 · 1.6K citations

Natural Sciences, Physics, Computational Thermodynamics +16

Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

David Dubbeldam, Krista S. Walton, D. E. Ellis et al. · Angewandte Chemie International Edition · 2007 · 330 citations · Full text

Natural Sciences, Chemistry, Materials Science +12