Accelerating rare events and building kinetic Monte Carlo models using temperature programmed molecular dynamics

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

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

Time-Dependent Markov State Models for Single Molecule Force Spectroscopy

(2017) Susmita Ghosh et al.   Journal of Chemical Theory and Computation

Relative Occurrence of Oxygen-Vacancy Pairs in Yttrium-Containing Environments of Y2O3-Doped ZrO2 Can Be Crucial to Ionic Conductivity

(2017) Methary Jaipal et al.   Journal of Physical Chemistry C

Estimating Arrhenius parameters using temperature programmed molecular dynamics

(2016) Venkataramana Imandi et al.   JOURNAL OF CHEMICAL PHYSICS

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

Accelerating rare events while overcoming the low-barrier problem using a temperature program

(2014) Srikanth Divi et al.   JOURNAL OF CHEMICAL PHYSICS

Seeking kinetic pathways relevant to the structural evolution of metal nanoparticles

(2014) Paramita Haldar et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Accuracy of a Markov state model generated by searching for basin escape pathways

(2013) Vijesh J. Bhute et al.   JOURNAL OF CHEMICAL PHYSICS

Building a kinetic Monte Carlo model with a chosen accuracy

(2013) Vijesh J. Bhute et al.   JOURNAL OF CHEMICAL PHYSICS

A cluster expansion model for predicting activation barrier of atomic processes

(2013) Tafizur Rehman et al.   JOURNAL OF COMPUTATIONAL PHYSICS

A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces

(2013) Sumit Verma et al.   SURFACE SCIENCE

An off-lattice, self-learning kinetic Monte Carlo method using local environments

(2011) Dhrubajit Konwar et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic activation-relaxation technique

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

Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

(2010) Abhijit Chatterjee et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Vijay S. Pande et al.   METHODS

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

(2008) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS