Reactive force fields made simple

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

Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials

(2015) Betsy M. Rice 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

Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

(2015) Barry K. Carpenter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational relaxation and microsolvation of DF after F-atom reactions in polar solvents

(2015) G. T. Dunning et al.   SCIENCE

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

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

Reactive Potentials for Advanced Atomistic Simulations

(2013) Tao Liang et al.   Annual Review of Materials Research

Approximate photochemical dynamics of azobenzene with reactive force fields

(2013) Yan Li et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Path Optimization without NEB Springs or Interpolation Algorithms

(2013) P. Plessow   Journal of Chemical Theory and Computation

Global optimization of parameters in the reactive force field ReaxFF for SiOH

(2013) Henrik R. Larsson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Classical Reactive Molecular Dynamics Implementations: State of the Art

(2012) Karim Farah et al.   CHEMPHYSCHEM

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

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

Vibrationally Quantum-State-Specific Reaction Dynamics of H Atom Abstraction by CN Radical in Solution

(2011) S. J. Greaves et al.   SCIENCE

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations

(2009) Jason L. Sonnenberg et al.   Journal of Chemical Theory and Computation

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation