A simple local expression for the prefactor in transition state theory

Global transition path search for dislocation formation in Ge on Si(001)

(2016) E. Maras et al.   COMPUTER PHYSICS COMMUNICATIONS

Analysis of Transition State Theory Rates upon Spatial Coarse-Graining

(2015) Andrew Binder et al.   MULTISCALE MODELING & SIMULATION

Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

(2015) Alireza Ostadhossein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

(2014) Donato Fantauzzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanical properties of amorphous LixSi alloys: a reactive force field study

(2013) Feifei Fan et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Scalable kernel polynomial method for calculating transition rates

(2013) Chen Huang et al.   PHYSICAL REVIEW B

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study

(2012) Georgios A. Tritsaris et al.   Journal of Physical Chemistry C

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

First principles impurity diffusion coefficients

(2009) M. Mantina et al.   ACTA MATERIALIA

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Molecular dynamics study of self-diffusion in bcc Fe

(2009) Mikhail I. Mendelev et al.   PHYSICAL REVIEW B

First-Principles Calculation of Self-Diffusion Coefficients

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

A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation

(2007) Aiichiro Nakano   COMPUTER PHYSICS COMMUNICATIONS