ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
about
NEEMP: software for validation, accurate calculation and fast parameterization of EEM chargesFunctionalization mediates heat transport in graphene nanoflakesBurning Graphene Layer-by-LayerAmbient solid-state mechano-chemical reactions between functionalized carbon nanotubes.Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics StudyDevelopment of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separationsReactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene.Classical reactive molecular dynamics implementations: state of the art.Development of the ReaxFFCBN reactive force field for the improved design of liquid CBN hydrogen storage materials.ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal-organic framework.Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities.Reactive modeling of the initial stages of alkoxysilane polycondensation: effects of precursor molecule structure and solution composition.A ReaxFF force field for sodium intrusion in graphitic cathodes.Direct mapping of chemical oxidation of individual graphene sheets through dynamic force measurements at the nanoscaleParameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake.A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport.Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage.Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study.A test on reactive force fields for the study of silica dimerization reactions.Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis.Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives.Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic ObservationEfficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble.Aerosol synthesis of cargo-filled graphene nanosacks.Cavitation-Induced Synthesis of Biogenic Molecules on Primordial Earth.Thermal stability of idealized folded carbyne loops.Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal.Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations.Mechanics and molecular filtration performance of graphyne nanoweb membranes for selective water purification.Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics.Ultrafast viscous water flow through nanostrand-channelled graphene oxide membranes.Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires.The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube.Multiscale mechanics of the lateral pressure effect on enhancing the load transfer between polymer coated CNTs.Molecular dynamics simulation of O2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field.Parameterization of a reactive force field using a Monte Carlo algorithm.Machine learnt bond order potential to model metal-organic (Co-C) heterostructures.
P2860
Q27902331-A5BB8420-1A41-4001-BEC6-4C55320578D4Q30383834-AEECE37C-067A-43EE-8E70-9B818979B9D2Q30655345-F1A36619-BB9D-4800-8756-B6F62D64F7C1Q30656520-329C8F00-E970-4119-B453-32183FC1683DQ33686722-8A7A42B5-7B4C-4D0F-8044-9EB54BAAB758Q34589790-12AA9636-3CF9-4774-9AFA-F2834EBC7711Q36340829-76370387-B036-48B0-924C-53DCBF9A2398Q36365062-FA947697-FFBB-484A-8C73-4273F6D42A67Q37979734-79443002-AE6D-4716-BCCD-81E29D5EED34Q38384315-82EF7305-DC8F-41B5-B12C-C56DA51A4E21Q38423981-B101580B-ED96-48D0-8384-FDD1C9CAF77DQ38540907-11F139F6-835D-4C76-8708-DF69B4C9E323Q38691919-8E387251-26F1-4732-BFDB-BEEB56249A1DQ38980242-099017C9-08E4-4F0C-B89E-97C64E5E05A6Q39202399-95C62D62-67F5-44EE-93FB-A423FEAF8CDDQ39296570-E9163585-92D8-478F-810A-C76155FC49F0Q39399946-FB83B601-CD39-4CF2-9758-CE2F56127C45Q39422665-B99DFE92-1C6C-4F2E-8F7C-B297D84B7416Q39733484-06FE6220-EEA0-43C1-93B6-1CF8EE9E3030Q40253654-D01DB1DF-1600-4805-A9B0-5104CCCBD036Q40322062-621B6447-1BDC-4BA6-B87D-82F3664E3F5EQ40543880-FC0F1C11-755B-41A9-AED6-9A6664253BC0Q40956992-C24D13DD-7E60-43F6-A371-F441EA5F720CQ40973913-594F3CC0-2231-4C9C-B728-0FEFA214F563Q41111027-87E2B4BA-3EEF-4DE0-9791-D5766CD1AA5DQ42072452-4C715DCA-DC65-47F0-9C70-4EFB29D581FAQ42134408-6EBE5A51-A1D0-4049-87A8-7B0E71E92D06Q42214880-EB603603-A590-4533-AB9A-242051FAFDC0Q42632350-8ADF857F-2AAD-40E0-A543-BBCBA3CB607AQ43021529-5F0F7040-EB30-4D03-8553-63DE98FF01A8Q43300967-6FA5A229-F8ED-46F5-8524-76A9F2AFF98EQ43539179-36430831-1E48-4694-AEE4-30F45DEFF307Q43610293-E5E00208-06F8-410C-96CC-3BF9E5217078Q43996169-5EBC23F1-961E-4BF6-BA6C-B028D085FE05Q44193969-5822DECD-10E4-4F7F-A32D-964A1C5F2C47Q45015227-1A3C966F-9AA3-40CF-8422-62DF55070889Q45057027-567372B8-C06F-4C32-BC12-F5BEEA05E755Q45289894-9C485CB4-D5C1-447B-967D-B3B0C3A399EFQ45746041-9E2AD208-EA6E-4A3F-BF1B-CEE063746F56Q45944863-79441C49-3DB0-4E0C-A1FC-9274D2484ECC
P2860
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh
2008年學術文章
@zh-hant
name
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@en
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@nl
type
label
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@en
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@nl
prefLabel
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@en
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@nl
P356
P1476
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
@en
P2093
Kimberly Chenoweth
William A Goddard
P304
P356
10.1021/JP709896W
P407
P577
2008-01-16T00:00:00Z