Multiobjective genetic training and uncertainty quantification of reactive force fields

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)

(2017) Alireza Ostadhossein et al.   Journal of Physical Chemistry Letters

Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces

(2017) Sungwook Hong et al.   NANO LETTERS

Single-layer MoS2 formation by sulfidation of molybdenum oxides in different oxidation states on Au(111)

(2017) Norberto Salazar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

(2016) Sungwook Hong et al.   Journal of Physical Chemistry C

Wafer-scale monolayer MoS2grown by chemical vapor deposition using a reaction of MoO3and H2S

(2016) Youngchan Kim et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Quantum Molecular Dynamics in the Post-Petaflops Era

(2015) Nichols A. Romero et al.   COMPUTER

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

(2015) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS

User applications driven by the community contribution framework MPContribs in the Materials Project

(2015) P. Huck et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Pegasus, a workflow management system for science automation

(2015) Ewa Deelman et al.   Future Generation Computer Systems-The International Journal of eScience

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

Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

(2015) Sungwook Hong et al.   Journal of Physical Chemistry C

A scalable parallel genetic algorithm for the Generalized Assignment Problem

(2015) Yan Y. Liu et al.   PARALLEL COMPUTING

Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods

(2015) E. D. Cubuk et al.   PHYSICAL REVIEW LETTERS

Large-area MoS2grown using H2S as the sulphur source

(2015) Dumitru Dumcenco et al.   2D Materials

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

(2014) Fuyuki Shimojo et al.   JOURNAL OF CHEMICAL PHYSICS

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

Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water

(2014) Kohei Shimamura et al.   NANO LETTERS

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Uncertainty Quantification in MD Simulations. Part II: Bayesian Inference of Force-Field Parameters

(2012) F. Rizzi et al.   MULTISCALE MODELING & SIMULATION

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE

A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

(2007) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS