Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

Efficient maximum likelihood parameterization of continuous-time Markov processes

(2015) Robert T. McGibbon et al.   JOURNAL OF CHEMICAL PHYSICS

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

A Genetic Algorithm-Based Method for the Automatic Reduction of Reaction Mechanisms

(2013) N. Sikalo et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Model complexity reduction of chemical reaction networks using mixed-integer quadratic programming

(2012) Ralf Hannemann-Tamás et al.   COMPUTERS & MATHEMATICS WITH APPLICATIONS

Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects

(2012) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reduction of dynamical biochemical reactions networks in computational biology

(2012) O. Radulescu et al.   Frontiers in Genetics

Stability of hydrocarbons at deep Earth pressures and temperatures

(2011) L. Spanu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

First-principles and classical molecular dynamics simulation of shocked polymers

(2010) Thomas R. Mattsson et al.   PHYSICAL REVIEW B

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Reduction of very large reaction mechanisms using methods based on simulation error minimization

(2008) T NAGY et al.   COMBUSTION AND FLAME

Modeling and Simulating Chemical Reactions

(2008) Desmond J. Higham   SIAM REVIEW