An observable for vacancy characterization and diffusion in crystals

Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables

(2011) Giovanni Ciccotti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Order-disorder phase change in embedded Si nanoparticles

(2011) Sergio Orlandini et al.   PHYSICAL REVIEW B

Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales

(2011) Yue Fan et al.   PHYSICAL REVIEW LETTERS

Understanding Ionic Vacancy Diffusion Growth of Cuprous Sulfide Nanowires

(2010) Xiaohua Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Transition paths in molecules at finite temperature

(2010) F. J. Pinski et al.   JOURNAL OF CHEMICAL PHYSICS

Computing the viscosity of supercooled liquids

(2009) Akihiro Kushima et al.   JOURNAL OF CHEMICAL PHYSICS

Modified single sweep method for reconstructing free-energy landscapes

(2009) M. Monteferrante et al.   MOLECULAR SIMULATION

Single-sweep methods for free energy calculations

(2008) Luca Maragliano et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism

(2008) Baron Peters et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vacancy-vacancy interaction and oxygen diffusion in stabilized cubicZrO2from first principles

(2008) F. Pietrucci et al.   PHYSICAL REVIEW B