Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification

Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems

(2018) Thomas D. Swinburne et al.   PHYSICAL REVIEW LETTERS

A new class of enhanced kinetic sampling methods for building Markov state models

(2017) Arti Bhoutekar et al.   JOURNAL OF CHEMICAL PHYSICS

The Modern Temperature-Accelerated Dynamics Approach

(2016) Richard J. Zamora et al.   Annual Review of Chemical and Biomolecular Engineering

Uncertainty in a Markov state model with missing states and rates: Application to a room temperature kinetic model obtained using high temperature molecular dynamics

(2015) Abhijit Chatterjee et al.   JOURNAL OF CHEMICAL PHYSICS

Long-Time Dynamics through Parallel Trajectory Splicing

(2015) Danny Perez et al.   Journal of Chemical Theory and Computation

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron

(2015) Yongfeng Zhang et al.   SCRIPTA MATERIALIA

Molecular dynamics saddle search adaptive kinetic Monte Carlo

(2014) Samuel T. Chill et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems

(2014) Samuel T. Chill et al.   Journal of Chemical Theory and Computation

Stability of self-interstitial clusters with C15 Laves phase structure in iron

(2014) L. Dézerald et al.   JOURNAL OF NUCLEAR MATERIALS

The nature of high-energy radiation damage in iron

(2013) E Zarkadoula et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Practical graph isomorphism, II

(2013) Brendan D. McKay et al.   JOURNAL OF SYMBOLIC COMPUTATION

Scalable kernel polynomial method for calculating transition rates

(2013) Chen Huang et al.   PHYSICAL REVIEW B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Irradiation-Induced Formation of Nanocrystallites withC15Laves Phase Structure in bcc Iron

(2012) M.-C. Marinica et al.   PHYSICAL REVIEW LETTERS

Adaptive temperature-accelerated dynamics

(2011) Yunsic Shim et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic activation-relaxation technique

(2011) Laurent Karim Béland et al.   PHYSICAL REVIEW E

Comparison of empirical interatomic potentials for iron applied to radiation damage studies

(2010) L. Malerba et al.   JOURNAL OF NUCLEAR MATERIALS

Everything you wanted to know about Markov State Models but were afraid to ask

(2010) Vijay S. Pande et al.   METHODS