Molecular Physics

Modelling of mass-transfer induced instabilities at liquid-liquid interfaces based on molecular simulations
pp. 331-339(9)
Authors: Robin Schott; Andreas Pfennig

Principles for coarse-graining polymer molecules in simulations of polymer fluid mechanics
pp. 341-351(11)
Author: Ronald G. Larson

Computational Science and Engineering On-line: an integrated web-based environment for multi-scale modelling of complex reaction systems
pp. 353-360(8)
Authors: Thanh N. Truong; Tom Cook; Manohar Nayak; Chaiwoot Boonyasiriwat; Le-Thuy T. Tran; Shaowen Zhang

First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions
pp. 361-369(9)
Authors: Donghai Mei; Qingfeng Ge; Matthew Neurock; Laurent Kieken; Jan Lerou

Predicting chemical kinetics with computational chemistry: is QOOHHOQO important in fuel ignition?
pp. 371-380(10)
Authors: William H. Green; Catherina D. Wijaya; Paul E. Yelvington; R. Sumathi

Quantum chemical studies of semiconductor surface chemistry using cluster models
pp. 381-393(13)
Authors: Krishnan Raghavachari; Mathew D. Halls

Internally consistent verification of mean-field models for aggregation using large-scale molecular dynamics
pp. 395-403(9)
Authors: Talid Sinno; Manish Prasad

Getting the most from molecular simulation
pp. 405-420(16)
Author: David A. Kofke

Simulation of small molecule diffusion using continuous space disordered networks
pp. 421-430(10)
Author: Michael L. Greenfield