Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

(2021) Dooman Akbarian et al.   JOURNAL OF CHEMICAL PHYSICS

Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation

(2021) Dong An et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Fast Solvers for Charge Distribution Models on Shared Memory Platforms

(2020) Kurt A. O'Hearn et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

(2020) Md Jamil Hossain et al.   JOURNAL OF CHEMICAL PHYSICS

A well-behaved theoretical framework for ReaxFF reactive force fields

(2020) David Furman et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

(2020) Luke W. Bertels et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and initial applications of an e-ReaxFF description of Ag nanoclusters

(2020) Benjamin Evangelisti et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

(2020) Kurt A. O’Hearn et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models

(2020) Songchen Tan et al.   Journal of Chemical Theory and Computation

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water

(2020) Itai Leven et al.   Journal of Physical Chemistry Letters

C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules

(2019) Itai Leven et al.   Journal of Physical Chemistry Letters

Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields

(2019) David Furman et al.   Journal of Physical Chemistry Letters

Optimizing the performance of reactive molecular dynamics simulations for many-core architectures

(2018) Hasan Metin Aktulga et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

(2018) Kuan Lu et al.   Journal of Physical Chemistry C

Reactive Molecular Dynamics on Massively Parallel Heterogeneous Architectures

(2017) Sudhir B. Kylasa et al.   IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS

The excess proton at the air-water interface: The role of instantaneous liquid interfaces

(2017) Federico Giberti et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions

(2017) Tomáš Trnka et al.   Journal of Chemical Theory and Computation

Thermodynamic Simulation of the RDX–Aluminum Interface Using ReaxFF Molecular Dynamics

(2017) Ning Wang et al.   Journal of Physical Chemistry C

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field

(2017) Kang-Seop Yun et al.   Journal of Physical Chemistry Letters

Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice

(2017) Yuqing Qiu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Neural network and ReaxFF comparison for Au properties

(2016) Jacob R. Boes et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

(2016) Julian Müller et al.   Journal of Chemical Theory and Computation

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

(2016) Md Mahbubul Islam et al.   Journal of Chemical Theory and Computation

Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study

(2016) Md Mahbubul Islam et al.   Journal of Physical Chemistry C

A ReaxFF force field for sodium intrusion in graphitic cathodes

(2016) Eirik Hjertenæs et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces

(2016) George Psofogiannakis et al.   SURFACE SCIENCE

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

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

Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field

(2015) C C W Verlackt et al.   NEW JOURNAL OF PHYSICS

Kokkos: Enabling manycore performance portability through polymorphic memory access patterns

(2014) H. Carter Edwards et al.   JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING

Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

(2014) Tzu-Ray Shan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

(2013) T. Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Hiding global synchronization latency in the preconditioned Conjugate Gradient algorithm

(2013) P. Ghysels et al.   PARALLEL COMPUTING

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

(2013) Susanna Monti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

(2012) Hasan Metin Aktulga et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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