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

Fast Solvers for Charge Distribution Models on Shared Memory Platforms

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

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

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

From Microparticles to Nanowires and Back: Radical Transformations in Plated Li Metal Morphology Revealed via in Situ Scanning Electron Microscopy

(2018) Alexander Yulaev et al.   NANO LETTERS

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

(2016) Alireza Ostadhossein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

(2016) Bohayra Mortazavi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Efficient global optimization of reactive force-field parameters

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

The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube

(2015) Benjamin D. Jensen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

(2015) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular dynamics simulations of plastic deformation in Nb/NbC multilayers

(2014) I. Salehinia et al.   INTERNATIONAL JOURNAL OF PLASTICITY

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

(2014) S.B. Kylasa et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Oxidation-assisted ductility of aluminium nanowires

(2014) Fatih G. Sen et al.   Nature Communications

Brittle to Ductile Transition in Densified Silica Glass

(2014) Fenglin Yuan et al.   Scientific Reports

Predicting mechanical response of crosslinked epoxy using ReaxFF

(2013) Gregory M. Odegard et al.   CHEMICAL PHYSICS LETTERS

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

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

Redox reactions with empirical potentials: Atomistic battery discharge simulations

(2013) Wolf B. Dapp et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

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

Structure of Lithium Peroxide

(2011) Maria K. Y. Chan et al.   Journal of Physical Chemistry Letters

A reactive force field for lithium–aluminum silicates with applications to eucryptite phases

(2011) Badri Narayanan et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

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

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Mechanics of nanocrack: Fracture, dislocation emission, and amorphization

(2009) Shan Huang et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach

(2009) Johannes M. Dieterich et al.   MOLECULAR PHYSICS