相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Ultrafast shock synthesis of nanocarbon from a liquid precursor
Michael R. Armstrong et al.
NATURE COMMUNICATIONS (2020)
High Explosive Ignition through Chemically Activated Nanoscale Shear Bands
Matthew P. Kroonblawd et al.
PHYSICAL REVIEW LETTERS (2020)
Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Active learning for robust, high-complexity reactive atomistic simulations
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects
Brenden W. Hamilton et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Ultrafast dynamic response of single-crystal β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)
Joseph M. Zaug et al.
JOURNAL OF APPLIED PHYSICS (2018)
Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions
Lucas Koziol et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
J. S. Smith et al.
CHEMICAL SCIENCE (2017)
Characteristics of energy exchange between inter-and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals
Matthew P. Kroonblawd et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry
David Furman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Early Decay Mechanism of Shocked ε-CL-20: A Molecular Dynamics Simulation Study
Xianggui Xue et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions
Nir Goldman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
A. P. Thompson et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2015)
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale
Mitchell A. Wood et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones
REVIEWS OF MODERN PHYSICS (2015)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials
Nir Goldman et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Ultrafast Shock Initiation of Exothermic Chemistry in Hydrogen Peroxide
Michael R. Armstrong et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate
Tzu-Ray Shan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
On representing chemical environments
Albert P. Bartok et al.
PHYSICAL REVIEW B (2013)
Initial Decomposition of the Condensed-Phase β-HMX under Shock Waves: Molecular Dynamics Simulations
Ni-Na Ge et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
Nir Goldman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Ultrafast Detonation of Hydrazoic Acid (HN3)
Evan J. Reed et al.
PHYSICAL REVIEW LETTERS (2012)
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Regularization Paths for Generalized Linear Models via Coordinate Descent
Jerome Friedman et al.
JOURNAL OF STATISTICAL SOFTWARE (2010)
Synthesis of glycine-containing complexes in impacts of comets on early Earth
Nir Goldman et al.
NATURE CHEMISTRY (2010)
Charge-optimized many-body potential for the hafnium/hafnium oxide system
Tzu-Ray Shan et al.
PHYSICAL REVIEW B (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
Permutationally invariant potential energy surfaces in high dimensionality
Bastiaan J. Braams et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)
Quantum mechanical corrections to simulated shock Hugoniot temperatures
Nir Goldman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Ab initio simulation of the equation of state and kinetics of shocked water
Nir Goldman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Full-dimensional, ab initio potential energy and dipole moment surfaces for water
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives
M. Riad Manaa et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Methane-derived hydrocarbons produced under upper-mantle conditions
Anton Kolesnikov et al.
NATURE GEOSCIENCE (2009)
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression
Christopher J. Mundy et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A transient semimetallic layer in detonating nitromethane
Evan J. Reed et al.
NATURE PHYSICS (2008)
Achieving high-density states through shock-wave loading of precompressed samples
Raymond Jeanloz et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Charge optimized many-body potential for the Si/SiO2 system
Jianguo Yu et al.
PHYSICAL REVIEW B (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Analysis of simulation technique for steady shock waves in materials with analytical equations of state
Evan J. Reed et al.
PHYSICAL REVIEW E (2006)
Generation of methane in the Earth's mantle:: In situ high pressure-temperature measurements of carbonate reduction
HP Scott et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
S Goedecker
JOURNAL OF CHEMICAL PHYSICS (2004)
A method for tractable dynamical studies of single and double shock compression
EJ Reed et al.
PHYSICAL REVIEW LETTERS (2003)
The evolution of multicomponeint systems at high pressures: VI. The thermodynamic stability of the hydrogen-carbon system: The genesis of hydrocarbons and the origin of petroleum
JF Kenney et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Microscopic view of structural phase transitions induced by shock waves
K Kadau et al.
SCIENCE (2002)
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
DW Brenner et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)