Automated ReaxFF parametrization using machine learning

ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

(2019) Ganna Shchygol et al.   Journal of Chemical Theory and Computation

Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF

(2016) Sanjib C. Chowdhury et al.   JOURNAL OF MATERIALS SCIENCE

Artificial Neural Network and Genetic Algorithm Hybrid Intelligence for Predicting Thai Stock Price Index Trend

(2016) Montri Inthachot et al.   Computational Intelligence and Neuroscience

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES). Part 1: ReaxFF Models for Cyclotrimethylene Trinitramine (RDX) and 1,1-Diamino-2,2-dinitroethene (FOX-7)

(2015) James P. Larentzos et al.   Journal of Chemical Theory and Computation

Efficient global optimization of reactive force-field parameters

(2015) Mark Dittner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

(2014) Andres Jaramillo-Botero et al.   Journal of Chemical Theory and Computation

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

Parameterization of a reactive force field using a Monte Carlo algorithm

(2013) E. Iype et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new genetic algorithm for global optimization of multimodal continuous functions

(2013) Manoj Thakur   Journal of Computational Science

Determination of best-fit potential parameters for a reactive force field using a genetic algorithm

(2011) Poonam Pahari et al.   JOURNAL OF MOLECULAR MODELING

Systematic First Principles Parameterization of Force Fields for Metal−Organic Frameworks using a Genetic Algorithm Approach

(2009) Maxim Tafipolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE