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Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force FieldProgrammable Potentials: Approximate N-body potentials from coarse-level logic.Threshold Crack Speed Controls Dynamical Fracture of Silicon Single CrystalsShock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDXModeling the sorption dynamics of NaH using a reactive force fieldAccurate van der Waals force field for gas adsorption in porous materials.Ab initio H2O in realistic hydrophilic confinement.Peel-and-stick: mechanism study for efficient fabrication of flexible/transparent thin-film electronicsEnhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation.Burning Graphene Layer-by-LayerAmbient solid-state mechano-chemical reactions between functionalized carbon nanotubes.Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer.ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics StudyDependence of the shape of graphene nanobubbles on trapped substance.Effect of Shock-Induced Cavitation Bubble Collapse on the damage in the Simulated Perineuronal Net of the Brain.Computational Insights into Materials and Interfaces for Capacitive Energy StorageTransferable pseudoclassical electrons for aufbau of atomic ions.Low-density three-dimensional foam using self-reinforced hybrid two-dimensional atomic layers.Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges.Adsorption properties of tetracycline onto graphene oxide: equilibrium, kinetic and thermodynamic studiesNatural polarizability and flexibility via explicit valency: the case of water.Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide.Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene.Magnetic field controlled graphene oxide-based origami with enhanced surface area and mechanical properties.Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulationsLICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Nanomechanical strength mechanisms of hierarchical biological materials and tissues.Perspective: Quantum mechanical methods in biochemistry and biophysics.Non-negligible Contributions to Thermal Conductivity From Localized Modes in Amorphous Silicon DioxideEvaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interfaceRevisiting the Al/Al₂O₃ interface: coherent interfaces and misfit accommodation.Theoretical prediction of drug-receptor interactions.Atomistic theory and simulation of the morphology and structure of ionic nanoparticles.Classical reactive molecular dynamics implementations: state of the art.Unfolding the fullerene: nanotubes, graphene and poly-elemental varieties by simulations.Understanding small biomolecule-biomaterial interactions: a review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces.Development of the ReaxFFCBN reactive force field for the improved design of liquid CBN hydrogen storage materials.Energetics of atomic scale structure changes in graphene.Computational chemistry for graphene-based energy applications: progress and challenges.
P2860
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P2860
description
2001 nî lūn-bûn
@nan
2001 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2001 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2001年の論文
@ja
2001年論文
@yue
2001年論文
@zh-hant
2001年論文
@zh-hk
2001年論文
@zh-mo
2001年論文
@zh-tw
2001年论文
@wuu
name
ReaxFF: A Reactive Force Field for Hydrocarbons
@ast
ReaxFF: A Reactive Force Field for Hydrocarbons
@en
type
label
ReaxFF: A Reactive Force Field for Hydrocarbons
@ast
ReaxFF: A Reactive Force Field for Hydrocarbons
@en
prefLabel
ReaxFF: A Reactive Force Field for Hydrocarbons
@ast
ReaxFF: A Reactive Force Field for Hydrocarbons
@en
P2093
P3181
P356
P1476
ReaxFF: A Reactive Force Field for Hydrocarbons
@en
P2093
Francois Lorant
Siddharth Dasgupta
William A. Goddard
P304
P3181
P356
10.1021/JP004368U
P407
P577
2001-10-01T00:00:00Z