Adhesion between asphalt molecules and acid aggregates under extreme temperature: A ReaxFF reactive molecular dynamics study

Fast Parallel Algorithms for Short-Range Molecular Dynamics

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ReaxFF:  A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A · 2001 · 6.3K citations

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Chemical compositions of improved model asphalt systems for molecular simulations

Derek D. Li, Michael L. Greenfield · Fuel · 2013 · 1.1K citations · Full text

Engineering, Civil Engineering, Materials Engineering +16

Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality

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Computation of molecular volume

Michael L. Connolly · Journal of the American Chemical Society · 1985 · 600 citations

Natural Sciences, Chemistry, Analytical Chemistry +6