Solvent effect on the crystal morphology of 2,6-diamino-3,5-dinitropyridine-1-oxide: A molecular dynamics simulation study

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

Natural Sciences, Chemistry, Physics +15

Computer Simulation of Liquids

S. P, K. J · Journal of Molecular Liquids · 1988 · 15.9K citations

Natural Sciences, Computer Science, Physics +12

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

Molecular dynamics simulations at constant pressure and/or temperature

Hans Christian Andersen · The Journal of Chemical Physics · 1980 · 5.7K citations

Natural Sciences, Physics, Fluid Dynamics +7

The COMPASS force field: parameterization and validation for phosphazenes

Huai Sun, Pengyu Ren, Joel Fried · Computational and Theoretical Polymer Science · 1998 · 1.5K citations

Natural Sciences, Medicinal Chemistry, Drug Design +7