Related references
Note: Only part of the references are listed.LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Aidan P. Thompson et al.
COMPUTER PHYSICS COMMUNICATIONS (2022)
Machine learning for combustion
Lei Zhou et al.
ENERGY AND AI (2022)
Neural Network Potential Energy Surfaces for Small Molecules and Reactions
Sergei Manzhos et al.
CHEMICAL REVIEWS (2021)
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution
Jinzhe Zeng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Neural network reactive force field for C, H, N, and O systems
Pilsun Yoo et al.
NPJ COMPUTATIONAL MATERIALS (2021)
Reactive uptake of N2O5 by atmospheric aerosol is dominated by interfacial processes
Mirza Galib et al.
SCIENCE (2021)
Four Generations of High-Dimensional Neural Network Potentials
Joerg Behler
CHEMICAL REVIEWS (2021)
Molecular excited states through a machine learning lens
Pavlo O. Dral et al.
NATURE REVIEWS CHEMISTRY (2021)
Choosing the right molecular machine learning potential
Max Pinheiro et al.
CHEMICAL SCIENCE (2021)
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
Yuzhi Zhang et al.
COMPUTER PHYSICS COMMUNICATIONS (2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Coupling effects of high temperature and pressure on the decomposition mechanisms of 1,1-diamino-2,2-dinitroehethe crystal: Ab initio molecular dynamics simulations
Guolin Xiong et al.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2020)
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
Luke W. Bertels et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Jinzhe Zeng et al.
NATURE COMMUNICATIONS (2020)
Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences
Chunxing Ren et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations
Chunxing Ren et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Ab initio molecular dynamics simulations study on initial decompositions of β-HMX at high temperature coupled with high pressures
Dong Xiang et al.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2019)
Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition
Endong Wang et al.
ENERGY & FUELS (2018)
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
Han Wang et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
Time for pairing: cocrystals as advanced energetic materials
Jiaheng Zhang et al.
CRYSTENGCOMM (2016)
Directly Insight Into the Inter- and Intramolecular Interactions of CL-20/TNT Energetic Cocrystal through the Theoretical Simulations of THz Spectroscopy
Lu Shi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Decomposition of a 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal at Decomposition Temperature Coupled with Different Pressures: An ab Initio Molecular Dynamics Study
Qiong Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Machine learning: Trends, perspectives, and prospects
M. I. Jordan et al.
SCIENCE (2015)
A Novel Cocrystal Explosive of HNIW with Good Comprehensive Properties
Yuping Wang et al.
PROPELLANTS EXPLOSIVES PYROTECHNICS (2014)
Preparation and Performance of a HNIW/TNT Cocrystal Explosive
Zongwei Yang et al.
PROPELLANTS EXPLOSIVES PYROTECHNICS (2013)
Characterization and Properties of a Novel Energetic-Energetic Cocrystal Explosive Composed of HNIW and BTF
Zongwei Yang et al.
CRYSTAL GROWTH & DESIGN (2012)
High Power Explosive with Good Sensitivity: A 2:1 Cocrystal of CL-20:HMX
Onas Bolton et al.
CRYSTAL GROWTH & DESIGN (2012)
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
Tobias Morawietz et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Improved Stability and Smart-Material Functionality Realized in an Energetic Cocrystal
Onas Bolton et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
ReaxFF-/g: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
Lianchi Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Joerg Behler
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Studies on thermal decomposition mechanism of CL-20 by pyrolysis gas chromatography-mass spectrometry (Py-GC/MS)
N. H. Naik et al.
JOURNAL OF HAZARDOUS MATERIALS (2008)
Ab initio molecular dynamics study on the initial chemical events in nitramines: Thermal decomposition of CL-20
Olexandr Isayev et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide
ACT van Duin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field
K Chenoweth et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study
S Okovytyy et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Thermal decomposition of RDX from reactive molecular dynamics
A Strachan et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications
AK Sikder et al.
JOURNAL OF HAZARDOUS MATERIALS (2004)
Shock waves in high-energy materials: The initial chemical events in nitramine RDX
A Strachan et al.
PHYSICAL REVIEW LETTERS (2003)
An efficient orbital transformation method for electronic structure calculations
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Share Paper
