Computational and Theoretical Polymer Science

The COMPASS force field: parameterization and validation for phosphazenes

Huai Sun, Pengyu Ren, Joel Fried · 1998 · 1.5K citations

Natural Sciences, Medicinal Chemistry, Drug Design +7

Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients

Florian Müller‐Plathe, Dirk Reith · 1999 · 171 citations

Natural Sciences, Chemistry, Physics +12

Molecular simulation of small molecule diffusion and solution in dense amorphous polysiloxanes and polyimides

Dieter Hofmann, Lydia Fritz, Jens Ulbrich et al. · 2000 · 143 citations

Natural Sciences, Chemistry, Materials Science +16

3D finite element modeling of mechanical response in nacre-based hybrid nanocomposites

Dinesh R. Katti, Kalpana S. Katti, Jeffrey M. Sopp · 2001 · 130 citations

Natural Sciences, Materials Engineering, Materials Science +16

Theoretical and numerical formulation of a molecular based constitutive tube-model of rubber elasticity

Gert Heinrich, Michael Kaliske · 1997 · 125 citations

Engineering, Materials Engineering, Materials Science +16