Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

(2011) Junmei Wang et al.   Journal of Chemical Theory and Computation

Development of Polarizable Models for Molecular Mechanical Calculations I: Parameterization of Atomic Polarizability

(2011) Junmei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies

(2011) Junmei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulation Study for Self-diffusion Coefficients of the Scaled OSS2 Water

(2010)   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On predicting self-diffusion coefficients in fluids

(2008) Octavio Suárez-Iglesias et al.   FLUID PHASE EQUILIBRIA

Modeling the sequence-dependent diffusion coefficients of short DNA molecules

(2008) O. Gonzalez et al.   JOURNAL OF CHEMICAL PHYSICS

Self-diffusion coefficients for water and organic solvents at high temperatures along the coexistence curve

(2008) Ken Yoshida et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Calculation of Self-Diffusion Coefficients

(2008) M. Mantina et al.   PHYSICAL REVIEW LETTERS