On the public citation graph
ReaxFF: A Reactive Force Field for Hydrocarbons
0 signed · 6429 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9780470143490.ch4openalex-snapshot
Large Tunnelling Corrections in Chemical Reaction Rates
inferredcites →https://doi.org/10.1002/jcc.540100208openalex-snapshot
Optimization of parameters for semiempirical methods I. Method
inferredcites →https://doi.org/10.1002/jcc.540110708openalex-snapshot
Molecular mechanics. The MM3 force field for alkenes
inferredcites →https://doi.org/10.1002/jcc.540110709openalex-snapshot
Molecular mechanics (MM3) calculations on conjugated hydrocarbons
inferredcites →https://doi.org/10.1007/978-94-009-4099-4openalex-snapshot
Thermochemical Data of Organic Compounds
inferredcites →https://doi.org/10.1016/0009-2614(74)85399-6openalex-snapshot
AB initio SCF LCAO MO Calculations on styrene
inferredcites →https://doi.org/10.1016/0022-2852(81)90024-2openalex-snapshot
Microwave spectra of deuterated ethanes: Internal rotation potential function and r structure
inferredcites →https://doi.org/10.1016/0022-2860(73)85218-4openalex-snapshot
Structure of cyclohexane determined by two independent gas electron-diffraction investigations
inferredcites →https://doi.org/10.1016/0022-2860(76)85015-6openalex-snapshot
Structures of the strained molecules hexamethylethane and 1,1,2,2-tetramethylethane by gas-phase electron diffraction
inferredcites →https://doi.org/10.1016/0022-2860(76)87003-2openalex-snapshot
Molecular structure of benzene
inferredcites →https://doi.org/10.1016/0022-2860(77)80041-0openalex-snapshot
The molecular structure of norbornene as determined by electron diffraction and microwave spectroscopy
inferredcites →https://doi.org/10.1016/0022-2860(81)85276-3openalex-snapshot
The molecular structure of naphthalene by electron diffraction
inferredcites →https://doi.org/10.1016/0022-2860(84)80190-8openalex-snapshot
Structure and conformations of isoprene by vibrational spectroscopy and gas electron diffraction
inferredcites →https://doi.org/10.1016/0022-2860(85)85041-9openalex-snapshot
Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state
inferredcites →https://doi.org/10.1016/0022-2860(85)87017-4openalex-snapshot
Potential function of internal rotation for isoprene from ab initio calculations and experimental data
inferredcites →https://doi.org/10.1016/0166-1280(83)80021-9openalex-snapshot
Structures and conformations of cyclopentane, cyclopentene, and cyclopentadiene
inferredcites →https://doi.org/10.1016/0301-0104(95)00281-2openalex-snapshot
Further examination of the BEBO model with the results of ab initio calculations of a reaction series
inferredcites →https://doi.org/10.1016/b978-0-12-410550-8.x5001-1openalex-snapshot
Molecular Crystals and Molecules
inferredcites →https://doi.org/10.1016/s1381-1169(98)00024-7openalex-snapshot
Extending and simplifying the electronegativity equalization method1Dedicated to Professor Herman van Bekkum on the occasion of his 65th birthday.1
inferredcites →https://doi.org/10.1021/cr60259a002openalex-snapshot
Additivity rules for the estimation of thermochemical properties
inferredcites →https://doi.org/10.1021/j100010a041openalex-snapshot
Comparison of Cluster and Infinite Crystal Calculations on Zeolites with the Electronegativity Equalization Method (EEM)
inferredcites →https://doi.org/10.1021/j100161a003openalex-snapshot
Heats of sublimation from a polycrystalline mixture of carbon clusters (C60 and C70)
inferredcites →https://doi.org/10.1021/j100161a070openalex-snapshot
Charge equilibration for molecular dynamics simulations
inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot
DREIDING: a generic force field for molecular simulations
inferredcites →https://doi.org/10.1021/j100463a018openalex-snapshot
Low-frequency Raman spectrum and asymmetric potential function for internal rotation of gaseous n-butane
inferredcites →https://doi.org/10.1021/j100700a024openalex-snapshot
Molecular structure study of cyclopentene
inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
inferredcites →https://doi.org/10.1021/ja00063a043openalex-snapshot
Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the P-block
inferredcites →https://doi.org/10.1021/ja00185a048openalex-snapshot
Structures of norbornane and dodecahedrane by molecular mechanics calculations (MM3), x-ray crystallography, and electron diffraction
inferredcites →https://doi.org/10.1021/ja00205a001openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 1
inferredcites →https://doi.org/10.1021/ja00232a012openalex-snapshot
Rotational barriers. 2. Energies of alkane rotamers. An examination of gauche interactions
inferredcites →https://doi.org/10.1021/ja00241a027openalex-snapshot
Molecular geometry and conformational stability of 4,5-dimethyl- and 3,4,5,6-tetramethylphenanthrene: a look at the structural basis of the buttressing effect
inferredcites →https://doi.org/10.1021/ja00275a013openalex-snapshot
Electronegativity-equalization method for the calculation of atomic charges in molecules
inferredcites →https://doi.org/10.1021/ja00837a013openalex-snapshot
Secondary effect on barriers to rotation in substituted ethanes
inferredcites →https://doi.org/10.1021/ja00844a068openalex-snapshot
Spectroscopic detection of the twist-boat conformation of cyclohexane. Direct measurement of the free energy difference between the chair and the twist-boat
inferredcites →https://doi.org/10.1021/ja00863a033openalex-snapshot
The Rate of Bond Change in Cycloöctatetraene
inferredcites →https://doi.org/10.1021/ja00900a002openalex-snapshot
Activation Energies from Bond Energies. I. Hydrogen Transfer Reactions
inferredcites →https://doi.org/10.1021/ja01029a002openalex-snapshot
Structures and conformations of the cyclohexadienes
inferredcites →https://doi.org/10.1021/ja01036a004openalex-snapshot
Molecular structure of cyclohexene
inferredcites →https://doi.org/10.1021/ja01095a018openalex-snapshot
Nuclear Magnetic Resonance Spectroscopy. Analysis and Temperature Dependence of the Spectra of Cycloheptatriene and 7,7-Bistrifluoromethylcycloheptatriene1
inferredcites →https://doi.org/10.1021/ja01120a025openalex-snapshot
The Thermal Decomposition of Cyclobutane1,2
inferredcites →https://doi.org/10.1021/ja01195a024openalex-snapshot
Atomic Radii and Interatomic Distances in Metals
inferredcites →https://doi.org/10.1021/ja9506521openalex-snapshot
Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block
inferredcites →https://doi.org/10.1021/ja9734859openalex-snapshot
Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides
inferredcites →https://doi.org/10.1021/jp001729xopenalex-snapshot
Capability of LEPS Surfaces to Describe the Kinetics and Dynamics of Non-Collinear Reactions
inferredcites →https://doi.org/10.1021/jp9829243openalex-snapshot
Conservation of Bond Order during Radical Substitution Reactions: Implications for the BEBO Model
inferredcites →https://doi.org/10.1038/351464a0openalex-snapshot
Prediction of fullerene packing in C60 and C70 crystals
inferredcites →https://doi.org/10.1039/ft9949002881openalex-snapshot
Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
inferredcites →https://doi.org/10.1039/ft9969202469openalex-snapshot
Consistent implementation of the electronegativity equalization method in molecular mechanics and molecular dynamics
inferredcites →https://doi.org/10.1063/1.1658609openalex-snapshot
Anisotropic Thermal Expansion of Pyrolytic Graphite at Low Temperatures
inferredcites →https://doi.org/10.1063/1.1663777openalex-snapshot
Pressure and temperature dependences of the elastic constants of compression-annealed pyrolytic graphite
inferredcites →https://doi.org/10.1063/1.1669897openalex-snapshot
Comparison of Molecular Structures Determined by Electron Diffraction and Spectroscopy. Ethane and Diborane
inferredcites →https://doi.org/10.1063/1.1679454openalex-snapshot
Ab initio potential energy surface for linear H3
inferredcites →https://doi.org/10.1063/1.1703223openalex-snapshot
Electron-Diffraction Study of the Structures of C2H4 and C2D4
inferredcites →https://doi.org/10.1063/1.1741936openalex-snapshot
Potential Energy Surface of the System of Three Atoms
inferredcites →https://doi.org/10.1063/1.444864openalex-snapshot
Electron diffraction studies of supersonic jets. IV. Conformational cooling of n-butane
inferredcites →https://doi.org/10.1063/1.461758openalex-snapshot
An improved H3 potential energy surface
inferredcites →https://doi.org/10.1063/1.473182openalex-snapshot
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
inferredcites →https://doi.org/10.1080/14786442608633620openalex-snapshot
XII.On the analysis of certain molecular spectra
inferredcites →https://doi.org/10.1088/0957-4484/10/3/307openalex-snapshot
Studies of fullerenes and carbon nanotubes by an extended bond order potential
inferredcites →https://doi.org/10.1103/physrevb.42.9458openalex-snapshot
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
inferredcites →https://doi.org/10.1107/s0567740871001663openalex-snapshot
A refinement of the structure of the room-temperature phase of phenanthrene, C14H10, from X-ray and neutron diffraction data
inferredcites →https://doi.org/10.1107/s0567740873002074openalex-snapshot
Crystal structure of cyclohexane I and II
inferredcites →https://doi.org/10.3891/acta.chem.scand.20-1319openalex-snapshot
An Electron Diffraction Investigation of the Molecular Structure of Azulene.
inferredcites →https://doi.org/10.3891/acta.chem.scand.20-1724openalex-snapshot
The Molecular Structure of 1,3,5,7-Cyclo-octatetraene.
inferredcites →https://doi.org/10.3891/acta.chem.scand.26-3643openalex-snapshot
The Single and Double Bonds Between sp2-Hydridized Carbon Atoms, as Studied by the Gas Electron Diffraction Method. VIII. The Molecular Structure of 1,3-Cycloheptadiene.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.3813386openalex-extracted
Heterogeneous Yielding Mechanisms of Body Center Cubic Iron for High Resistance to Chemical Reaction-Induced Deterioration in Supercritical Water Environments: A Reactive Molecular Dynamics Study
inferred← citeshttps://doi.org/10.2139/ssrn.3951012openalex-extracted
The Combustion Mechanism of Propane in O2 and O2/H2O Environments: ReaxFF Molecular Dynamics and Density Functional Theory Study
inferred← citeshttps://doi.org/10.2139/ssrn.3951013openalex-extracted
Mechanism Study of the Pyrolysis of Acetylene Based on Reaction Molecular Dynamics
inferred← citeshttps://doi.org/10.2139/ssrn.3962876openalex-extracted
Atomic-Scale Probing of Defect-Assisted Ga Intercalation Through Graphene Using ReaxFF Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.2139/ssrn.3982257openalex-extracted
Hierarchical Nature of Hydrogen-Based Direct Reduction of Iron Oxides
inferred← citeshttps://doi.org/10.2139/ssrn.3987650openalex-extracted
Nanoscale Insights into the Anti-Abrasion Performance of Concrete: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.2139/ssrn.4008817openalex-extracted
A Reactive Molecular Dynamics Study on the H2o Gasification of Graphene: Thermodynamics, Kinetics and Reaction Mechanism
inferred← citeshttps://doi.org/10.2139/ssrn.4099078openalex-extracted
Determinants of Spike Infectivity, Processing and Neutralization in SARS-CoV-2 Omicron Subvariants BA.1 and BA.2
inferred← citeshttps://doi.org/10.2139/ssrn.4127759openalex-extracted
Atomic Insights into Mechanisms of Carbon Coating on Titania Nanoparticle During Flame Synthesis
inferred← citeshttps://doi.org/10.2139/ssrn.4167616openalex-extracted
Enhancement of Syngas Production in Co-Pyro-Gasification of Biomass and Plastic Waste Materials: Computational Study
inferred← citeshttps://doi.org/10.2139/ssrn.4471691openalex-extracted
Surface Functional Groups Formation of Silica Nanoparticles by Flame Synthesis with Hexamethyldisiloxane as the Precursor
inferred← citeshttps://doi.org/10.2139/ssrn.4471723openalex-extracted
Microscopic Pyrolysis Mechanisms of Superfine Pulverized Coal Based on Tg-Ftir-Ms and Reaxff Md Study
inferred← citeshttps://doi.org/10.2139/ssrn.4483785openalex-extracted
Molecular Dynamics Study on the Thermal Decomposition of 1,3,5-Trinitro-1,3,5-Triazinane (Rdx) Catalyzed by Aluminum Nanoparticles with Different Contents
inferred← citeshttps://doi.org/10.2139/ssrn.4486967openalex-extracted
Microscopic Pyrolysis Mechanisms of Superfine Pulverized Coal Based on Tg-Ftir-Ms and Reaxff Md Study
inferred← citeshttps://doi.org/10.2139/ssrn.4535964openalex-extracted
Uniaxial Tensile Study of Calcium Aluminosilicate Hydrate (C-a-S-H): Structure, Dynamics and Mechanical Properties
inferred← citeshttps://doi.org/10.2139/ssrn.4596716openalex-extracted
Molecular Level Structure Development of Indian Coal Using Experimental and AI-DFT Techniques
inferred← citeshttps://doi.org/10.2139/ssrn.4622466openalex-extracted
Uniaxial Tensile Study of Calcium Aluminosilicate Hydrate (C-a-S-H): Structure, Dynamics and Mechanical Properties
inferred← citeshttps://doi.org/10.2139/ssrn.4624591openalex-extracted
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning
inferred← citeshttps://doi.org/10.2139/ssrn.4648149openalex-extracted
Self-Migration and Healing Lubrication Strategy Based on a Special Au&C Interaction in Au/A-C Nanocomposite Films
inferred← citeshttps://doi.org/10.2139/ssrn.4653727openalex-extracted
Effect of Calcium Content on Structural and Mechanical Properties of Ca-Based Geopolymers: A Molecular Dynamics Investigation
inferred← citeshttps://doi.org/10.2139/ssrn.4668761openalex-extracted
The Time-Varying Effect of the Interfacial Transition Zone between Expanded Iron Ore Tailing Aggregates and Alkali-Activated Slag
inferred← citeshttps://doi.org/10.2139/ssrn.4672952openalex-extracted
Sublimation of Silicene and Thin Silicon Films: A View from Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.2139/ssrn.4692855openalex-extracted
The Coking Mechanism of Conjugated Radicals and its Inhibition by Additives
inferred← citeshttps://doi.org/10.2139/ssrn.4732121openalex-extracted
Reaxff Molecular Dynamics Investigation of Nh3 Generation Mechanism During Protein Pyrolysis Process
inferred← citeshttps://doi.org/10.2139/ssrn.4755418openalex-extracted
Revealing Reaction Mechanism of Mono-Methyl Aromatic Ring Structure in Coal Spontaneous Combustion Via Reaxff Molecular Dynamics
inferred← citeshttps://doi.org/10.2139/ssrn.4761881openalex-extracted
Thermal Degradation of Greenhouse Gas Sf6 at Realistic Temperatures: Insights from Atomic-Scale Cvhd Simulations
inferred← citeshttps://doi.org/10.2139/ssrn.4767859openalex-extracted
Simultaneous Enhancement of Mechanical and Tribological Properties of Isotropic Pyrolytic Carbon by Graded Retention Chemical Vapor Deposition Method
inferred← citeshttps://doi.org/10.2139/ssrn.4772505openalex-extracted
Thermal Degradation of Greenhouse Gas Sf6 at Realistic Temperatures: Insights from Atomic-Scale Cvhd Simulations
inferred← citeshttps://doi.org/10.2139/ssrn.4801015openalex-extracted
Investigation of the Effect of Temperature and Applied Electric Field on the Aluminium-Water Reaction by Reaxff Molecular Dynamics
inferred← citeshttps://doi.org/10.2139/ssrn.4831300openalex-extracted
Quantification of the Temperature Effect of Atomic Oxygen Erosion on Polymer Matrix in Leo with Reax-Ff Md Simulations
inferred← citeshttps://doi.org/10.2139/ssrn.4852825openalex-extracted
Mechanical Strength and Durability of Copper Slag Cement Composites Activated by Ca(Oh)2: An Experimental and Molecular Dynamics Investigation
inferred← citeshttps://doi.org/10.2139/ssrn.4856614openalex-extracted
Macroscopic Behavior and Kinetic Mechanism of Nh4h2po4 for Suppressing C100h202 Deflagration Flame
inferred← citeshttps://doi.org/10.2139/ssrn.4860882openalex-extracted
Atomically Unveiling the Initial Stage of Interfacial Reactions of Alloy 690 in High Temperature High Pressure Water Environments by Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/0471266949.bmc280openalex-snapshot
Computational Chemistry Tools
inferred← citeshttps://doi.org/10.1002/0471440264.pst516openalex-snapshot
Computational Quantum Chemistry for Free‐Radical Polymerization
inferred← citeshttps://doi.org/10.1002/0471440264.pst516.pub2openalex-snapshot
Computational Quantum Chemistry for Free‐Radical Polymerization
inferred← citeshttps://doi.org/10.1002/9781118114063.ch7openalex-snapshot
Modeling and Simulation of Nanoscale Materials
inferred← citeshttps://doi.org/10.1002/9781118402955.ch4openalex-snapshot
Application of Many‐Realization Molecular Dynamics Method to Understand the Physics of Nonequilibrium Processes in Solids
inferred← citeshttps://doi.org/10.1002/9781118551462.ch3openalex-snapshot
Energy Generation: Nuclear Energy
inferred← citeshttps://doi.org/10.1002/9781118691281.ch5openalex-snapshot
Cutting Graphitic Materials: A Promising Way to Prepare Graphene Nanoribbons
inferred← citeshttps://doi.org/10.1002/9781118792148.ch350openalex-snapshot
Reactive Force Field for Molecular Dynamicsstudy of the ZnO Film Growth with Different Oxygen Environment
inferred← citeshttps://doi.org/10.1002/9781118845226.ch2openalex-snapshot
Force Field Application and Development
inferred← citeshttps://doi.org/10.1002/9781118845226.ch6openalex-snapshot
Organic and Contaminant Geochemistry
inferred← citeshttps://doi.org/10.1002/9781118938706.ch8openalex-snapshot
Improved Solvents for CO2Capture by Molecular Simulation Methodology
inferred← citeshttps://doi.org/10.1002/9781118939079.ch1openalex-snapshot
Classical Simulation Methods
inferred← citeshttps://doi.org/10.1002/9781118939079.ch15openalex-snapshot
Simulations of Glass–Water Interactions
inferred← citeshttps://doi.org/10.1002/9781118939079.ch7openalex-snapshot
Silica, Silicate, and Aluminosilicate Glasses
inferred← citeshttps://doi.org/10.1002/9781119057666.ch1openalex-snapshot
An Introduction to Corrosion Mechanisms and Models
inferred← citeshttps://doi.org/10.1002/9781119057666.ch2openalex-snapshot
Molecular Modeling of Structure and Reactivity at the Metal/Environment Interface
inferred← citeshttps://doi.org/10.1002/9781119057666.ch7openalex-snapshot
Passive Film Formation and Localized Corrosion
inferred← citeshttps://doi.org/10.1002/9781119068921.ch7openalex-snapshot
A Methodology for the Prediction of Fracture Properties in Polymer Nanocomposites
inferred← citeshttps://doi.org/10.1002/9781119093466.ch88openalex-snapshot
ReaxFF Molecular Dynamics Simulation on Oxidation Behaviors of 3C‐SiC: Uniaxial Strain Effect
inferred← citeshttps://doi.org/10.1002/9781119148739.ch3openalex-snapshot
Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist
inferred← citeshttps://doi.org/10.1002/9781119245544.ch1openalex-snapshot
Modelling Chemical Reactions Using Empirical Force Fields
inferred← citeshttps://doi.org/10.1002/9781119245544.ch5openalex-snapshot
Empirical Valence‐Bond Models Based on Polarizable Force Fields for Infrared Spectroscopy
inferred← citeshttps://doi.org/10.1002/9781119269618.ch18openalex-snapshot
Multi‐Scale Models for the Prediction of Microscopic Structure and Physical Properties of Chemical Systems Related to Natural Gas Technology
inferred← citeshttps://doi.org/10.1002/9781119356059.ch2openalex-snapshot
Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial
inferred← citeshttps://doi.org/10.1002/9781119356059.ch5openalex-snapshot
Machine Learning, Quantum Chemistry, and Chemical Space
inferred← citeshttps://doi.org/10.1002/9781119468455.ch127openalex-snapshot
Modeling of Graphene‐Based Electronics: From Material Properties to Circuit Simulations
inferred← citeshttps://doi.org/10.1002/9781119625933.ch1openalex-snapshot
Non‐Deterministic Global Structure Optimization: An Introductory Tutorial
inferred← citeshttps://doi.org/10.1002/9781394372621.ch5openalex-snapshot
Molecular Scale Modeling of Coal and Its Behavior
inferred← citeshttps://doi.org/10.1002/9783527610419.ntls0216openalex-snapshot
Nanoscale Deformation Mechanisms in Biological Tissues
inferred← citeshttps://doi.org/10.1002/9783527625482.ch9openalex-snapshot
Reactive Force Fields: Concepts of ReaxFF
inferred← citeshttps://doi.org/10.1002/9783527629213.ch3openalex-snapshot
Modeling Enzymatic Reactions in Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
inferred← citeshttps://doi.org/10.1002/9783527633272.ch11openalex-snapshot
Computational Spectroscopy in Environmental Chemistry
inferred← citeshttps://doi.org/10.1002/9783527658824.ch10openalex-snapshot
Force Field Treatment of Proton and Hydrogen Transfer in Molecular Systems
inferred← citeshttps://doi.org/10.1002/9783527671816.ch7openalex-snapshot
Calculating Energies and Forces
inferred← citeshttps://doi.org/10.1002/9783527678211.ch8openalex-snapshot
Combined Use of Both Experimental and Theoretical Methods in the Exploration of Reaction Mechanisms in Catalysis by Transition Metals
inferred← citeshttps://doi.org/10.1002/9783527680436.ch1openalex-snapshot
Multiscale Modeling of Electrochemical Systems
inferred← citeshttps://doi.org/10.1002/9783527680696.ch2openalex-snapshot
Numerical Simulation of Individual Metallic Nanoparticles
inferred← citeshttps://doi.org/10.1002/9783527689125.ch14openalex-snapshot
Molecular Simulation Methods for Safety Analyses of Nanomaterials
inferred← citeshttps://doi.org/10.1002/9783527802265.ch9openalex-snapshot
Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/9783527813599.ch25openalex-snapshot
First Principles Simulations of Electrified Interfaces in Electrochemistry
inferred← citeshttps://doi.org/10.1002/9783527824779.ch1openalex-snapshot
Lignin‐Derived Materials for Supercapacitors
inferred← citeshttps://doi.org/10.1002/9783527834044.ch44openalex-snapshot
Characterizing Soft Matter Self‐Assembly and Material Properties with Advanced Molecular Dynamics and Data‐Driven Methods
inferred← citeshttps://doi.org/10.1002/adem.201080113openalex-snapshot
Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae
inferred← citeshttps://doi.org/10.1002/adem.201901116openalex-snapshot
Bioinspired Aluminum Composite Reinforced with Soft Polymers with Enhanced Strength and Plasticity
inferred← citeshttps://doi.org/10.1002/adfm.201401755openalex-snapshot
Extraordinary Macroscale Wear Resistance of One Atom Thick Graphene Layer
inferred← citeshttps://doi.org/10.1002/adfm.202004498openalex-snapshot
Shear‐Induced Interfacial Structural Conversion of Graphene Oxide to Graphene at Macroscale
inferred← citeshttps://doi.org/10.1002/adfm.202104372openalex-snapshot
Regulating Ag Wettability via Modulating Surface Stoichiometry of ZnO Substrates for Flexible Electronics
inferred← citeshttps://doi.org/10.1002/adfm.202304359openalex-snapshot
Alternative Local Melting‐Solidification of Suspended Nanoparticles for Heterostructure Formation Enabled by Pulsed Laser Irradiation
inferred← citeshttps://doi.org/10.1002/adfm.202400414openalex-snapshot
Multi‐Interface Strategy for Electrode Tailoring Toward Fast‐Charging Lithium‐Ion Batteries
inferred← citeshttps://doi.org/10.1002/adfm.202409881openalex-snapshot
Strong and Tough Multilayer Heterogeneous Pyrocarbon Based Composites
inferred← citeshttps://doi.org/10.1002/adfm.202412534openalex-snapshot
Novel Graphene‐Epoxy Composite with Aligned Architecture and Ultrahigh Thermal Conductivity
inferred← citeshttps://doi.org/10.1002/adfm.202501417openalex-snapshot
Dynamic Covalent Oleogel with Mechanical Force‐Induced Reversible Phase Transition for Self‐Adaptive Lubrication
inferred← citeshttps://doi.org/10.1002/adfm.202507094openalex-snapshot
Mechanisms of Single‐walled Carbon Nanotube Growth and Progresses on Their Selective Synthesis
inferred← citeshttps://doi.org/10.1002/adfm.202526595openalex-snapshot
Quasi‐Static to Supersonic Energy Absorption of Nanoarchitected Tubulanes and Schwarzites
inferred← citeshttps://doi.org/10.1002/adma.201202322openalex-snapshot
Unfolding the Fullerene: Nanotubes, Graphene and Poly‐Elemental Varieties by Simulations
inferred← citeshttps://doi.org/10.1002/adma.201404579openalex-snapshot
Mechanisms for Hydrolysis of Silicon Nanomembranes as Used in Bioresorbable Electronics
inferred← citeshttps://doi.org/10.1002/adma.201603146openalex-snapshot
3D Porous Graphene by Low‐Temperature Plasma Welding for Bone Implants
inferred← citeshttps://doi.org/10.1002/adma.201704820openalex-snapshot
Multiscale Geometric Design Principles Applied to 3D Printed Schwarzites
inferred← citeshttps://doi.org/10.1002/adma.201804097openalex-snapshot
Interfacial Defect Vibrations Enhance Thermal Transport in Amorphous Multilayers with Ultrahigh Thermal Boundary Conductance
inferred← citeshttps://doi.org/10.1002/adma.201805665openalex-snapshot
Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes
inferred← citeshttps://doi.org/10.1002/adma.201808256openalex-snapshot
Toward Design of Novel Materials for Organic Electronics
inferred← citeshttps://doi.org/10.1002/adma.202100574openalex-snapshot
Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism
inferred← citeshttps://doi.org/10.1002/adma.202105299openalex-snapshot
Double‐Layer Nacre‐Inspired Polyimide‐Mica Nanocomposite Films with Excellent Mechanical Stability for LEO Environmental Conditions
inferred← citeshttps://doi.org/10.1002/adma.202305758openalex-snapshot
Construction of High Accuracy Machine Learning Interatomic Potential for Surface/Interface of Nanomaterials—A Review
inferred← citeshttps://doi.org/10.1002/adma.202312429openalex-snapshot
Accurate Simulation for 2D Lubricating Materials in Realistic Environments: From Classical to Quantum Mechanical Methods
inferred← citeshttps://doi.org/10.1002/adma.202403835openalex-snapshot
Carbon‐based Flame Retardants for Polymers: A Bottom‐up Review
inferred← citeshttps://doi.org/10.1002/adma.202404446openalex-snapshot
Dynamic Cleavage‐Remodeling of Covalent Organic Networks into Multidimensional Superstructures
inferred← citeshttps://doi.org/10.1002/adma.202410720openalex-snapshot
Efficient PFAS Removal Using Reusable and Non‐Toxic 3D Printed Porous Trianglamine Hydrogels
inferred← citeshttps://doi.org/10.1002/adma.202412005openalex-snapshot
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
inferred← citeshttps://doi.org/10.1002/adma.202510882openalex-snapshot
Unveiling the Electrolyte and Solid Electrolyte Interphase in Sodium Ion Batteries: Mechanisms, Progress, and Perspectives
inferred← citeshttps://doi.org/10.1002/adma.73906openalex-snapshot
From Experiment‐Driven to Theory‐ and Data‐Driven: A Computational Paradigm Shift in High‐Entropy Electrocatalyst Design
inferred← citeshttps://doi.org/10.1002/adma.74667openalex-snapshot
Nondestructive Integration of Laser‐Induced Biomass Graphene for Sustainable Wearable Electronics
inferred← citeshttps://doi.org/10.1002/admi.201500755openalex-snapshot
Controlled 3D Carbon Nanotube Structures by Plasma Welding
inferred← citeshttps://doi.org/10.1002/admi.201700030openalex-snapshot
High Toughness in Ultralow Density Graphene Oxide Foam
inferred← citeshttps://doi.org/10.1002/admi.201700920openalex-snapshot
Atomistic Origins of Ductility Enhancement in Metal Oxide Coated Silicon Nanowires for Li‐Ion Battery Anodes
inferred← citeshttps://doi.org/10.1002/admi.201700995openalex-snapshot
Interface Strain Induced Hydrophobic Facet Suppression in Cellulose Nanocomposite Embedded with Highly Oxidized Monolayer Graphene Oxide
inferred← citeshttps://doi.org/10.1002/admi.201800382openalex-snapshot
Strain‐Driven and Layer‐Number‐Dependent Crossover of Growth Mode in van der Waals Heterostructures: 2D/2D Layer‐By‐Layer Horizontal Epitaxy to 2D/3D Vertical Reorientation
inferred← citeshttps://doi.org/10.1002/admi.202000845openalex-snapshot
pH, Nanosheet Concentration, and Antioxidant Affect the Oxidation of Ti 3 C 2 T x and Ti 2 CT x MXene Dispersions
inferred← citeshttps://doi.org/10.1002/admi.202100464openalex-snapshot
Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
inferred← citeshttps://doi.org/10.1002/admi.202101734openalex-snapshot
Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?
inferred← citeshttps://doi.org/10.1002/admi.202102487openalex-snapshot
Passive Oxide Film Growth Observed On the Atomic Scale
inferred← citeshttps://doi.org/10.1002/admt.202501241openalex-snapshot
Trapped Fluorine Enables Thermally Stable Broadband Photodetection in Graphene/Fluorinated Graphene Heterostructure
inferred← citeshttps://doi.org/10.1002/adsu.201900043openalex-snapshot
How to Design Hydrogen Storage Materials? Fundamentals, Synthesis, and Storage Tanks
inferred← citeshttps://doi.org/10.1002/adts.201800126openalex-snapshot
In‐Plane Mechanically Gradated 2D Materials: Exploring Graphene/SiC/Silicene Transition via Full Atomistic Simulation
inferred← citeshttps://doi.org/10.1002/adts.201900047openalex-snapshot
A Review on Modeling Techniques of Cementitious Materials under Different Length Scales: Development and Future Prospects
inferred← citeshttps://doi.org/10.1002/adts.201900135openalex-snapshot
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
inferred← citeshttps://doi.org/10.1002/adts.201900160openalex-snapshot
Computational Investigation of the Adsorption of Polyalkylene Glycols on Copper Surfaces for Copper Electrodeposition
inferred← citeshttps://doi.org/10.1002/adts.202000139openalex-snapshot
Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)
inferred← citeshttps://doi.org/10.1002/adts.202100079openalex-snapshot
Comparison of Adsorption Conformation of Comb‐Shaped Polycarboxylate on Tricalcium Aluminate (100) and Ettringite (100) Surfaces: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/adts.202100378openalex-snapshot
Understanding the CO2/CH4/N2 Separation Performance of Nanoporous Amorphous N‐Doped Carbon Combined Hybrid Monte Carlo with Machine Learning
inferred← citeshttps://doi.org/10.1002/adts.202100612openalex-snapshot
Formation of Linear Oligomers in Solid Electrolyte Interphase via Two‐Electron Reduction of Ethylene Carbonate
inferred← citeshttps://doi.org/10.1002/adts.202200628openalex-snapshot
Multiscale Computational Approaches toward the Understanding of Materials
inferred← citeshttps://doi.org/10.1002/adts.202300371openalex-snapshot
The Etching Mechanisms of Diamond, Graphite, and Amorphous Carbon by Hydrogen Plasma: A Reactive Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/adts.202301171openalex-snapshot
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning
inferred← citeshttps://doi.org/10.1002/adts.202400566openalex-snapshot
Tensile Behavior of Fullerene Nanosheets Utilizing Targeted Reactive Force Fields
inferred← citeshttps://doi.org/10.1002/advs.201700059openalex-snapshot
Computational Insights into Materials and Interfaces for Capacitive Energy Storage
inferred← citeshttps://doi.org/10.1002/advs.201700850openalex-snapshot
Kinetics of Decelerated Melting
inferred← citeshttps://doi.org/10.1002/advs.202002827openalex-snapshot
Non‐Empirical Law for Nanoscale Atom‐by‐Atom Wear
inferred← citeshttps://doi.org/10.1002/advs.202302262openalex-snapshot
Nondestructive 3D Imaging of Microscale Damage inside Polymers—Based on the Discovery of Self‐Excited Fluorescence Effect Induced by Electrical Field
inferred← citeshttps://doi.org/10.1002/advs.202302816openalex-snapshot
Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations
inferred← citeshttps://doi.org/10.1002/advs.202503333openalex-snapshot
From Ancient Techniques to Modern Solutions: In Situ Synthesis of C‐S‐H for Sandstone Conservation
inferred← citeshttps://doi.org/10.1002/advs.76203openalex-snapshot
Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/advs.77441openalex-snapshot
Thermochemical Core–Shell Architecturing of Si‐SWCNT Composites for High‐Performance Li‐Ion Battery Anodes
inferred← citeshttps://doi.org/10.1002/aelm.202000422openalex-snapshot
From Cyclopentasilane to Thin‐Film Transistors
inferred← citeshttps://doi.org/10.1002/aenm.202102785openalex-snapshot
A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+
inferred← citeshttps://doi.org/10.1002/aenm.202202949openalex-snapshot
Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface
inferred← citeshttps://doi.org/10.1002/aenm.202203307openalex-snapshot
Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook
inferred← citeshttps://doi.org/10.1002/aenm.202300229openalex-snapshot
Engineering Peculiar Cathode Electrolyte Interphase toward Sustainable and High‐Rate Li–S Batteries
inferred← citeshttps://doi.org/10.1002/aenm.202400564openalex-snapshot
Decoding Electrochemical Processes of Lithium‐Ion Batteries by Classical Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/aic.16655openalex-snapshot
Methane and carbon dioxide in dual‐porosity organic matter: Molecular simulations of adsorption and diffusion
inferred← citeshttps://doi.org/10.1002/aic.17454openalex-snapshot
Modeling phase formation on catalyst surfaces: Coke formation and suppression in hydrocarbon environments
inferred← citeshttps://doi.org/10.1002/aic.18844openalex-snapshot
Microscopic kinetics of scission and reformation in the pyrolysis of nitrocellulose
inferred← citeshttps://doi.org/10.1002/ange.201002451openalex-snapshot
Oberflächenchemie Metall‐organischer Gerüste an der Flüssig‐fest‐Grenzfläche
inferred← citeshttps://doi.org/10.1002/ange.201703114openalex-snapshot
Hochdimensionale neuronale Netze für Potentialhyperflächen großer molekularer und kondensierter Systeme
inferred← citeshttps://doi.org/10.1002/ange.201709943openalex-snapshot
Computerchemie: das Schicksal aktueller Methoden und zukünftige Herausforderungen
inferred← citeshttps://doi.org/10.1002/ange.201901630openalex-snapshot
Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/ange.201904738openalex-snapshot
Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study
inferred← citeshttps://doi.org/10.1002/ange.202214541openalex-snapshot
Durable Nickel‐Iron (Oxy)hydroxide Oxygen Evolution Electrocatalysts through Surface Functionalization with Tetraphenylporphyrin
inferred← citeshttps://doi.org/10.1002/ange.202403614openalex-snapshot
Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange Membranes during Electrochemical Processes with RDAnalyzer
inferred← citeshttps://doi.org/10.1002/ange.202516763openalex-snapshot
AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
inferred← citeshttps://doi.org/10.1002/anie.201002451openalex-snapshot
Surface Chemistry of Metal–Organic Frameworks at the Liquid–Solid Interface
inferred← citeshttps://doi.org/10.1002/anie.201703114openalex-snapshot
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
inferred← citeshttps://doi.org/10.1002/anie.201709943openalex-snapshot
Computational Chemistry: The Fate of Current Methods and Future Challenges
inferred← citeshttps://doi.org/10.1002/anie.201901630openalex-snapshot
Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/anie.201904738openalex-snapshot
Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study
inferred← citeshttps://doi.org/10.1002/anie.202214541openalex-snapshot
Durable Nickel‐Iron (Oxy)hydroxide Oxygen Evolution Electrocatalysts through Surface Functionalization with Tetraphenylporphyrin
inferred← citeshttps://doi.org/10.1002/anie.202403614openalex-snapshot
Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange Membranes during Electrochemical Processes with RDAnalyzer
inferred← citeshttps://doi.org/10.1002/anie.202516763openalex-snapshot
AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
inferred← citeshttps://doi.org/10.1002/apj.2398openalex-snapshot
Optimization of operating conditions in desulfurization of petroleum coke using induction heating
inferred← citeshttps://doi.org/10.1002/app.46242openalex-snapshot
Comparison of graphene oxide and graphitic carbon nitride filled carbon–phenolic composites: Thermomechanical properties and role of the strong electronegativity of nanofillers
inferred← citeshttps://doi.org/10.1002/app.48592openalex-snapshot
High‐temperature degradation of butadiene‐based model elastomers by reactive molecular dynamics simulation
inferred← citeshttps://doi.org/10.1002/app.50203openalex-snapshot
Molecular dynamics simulation of thermal degradation of silicone grease using reactive force field
inferred← citeshttps://doi.org/10.1002/app.54466openalex-snapshot
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape‐memory polyurethane
inferred← citeshttps://doi.org/10.1002/apxr.202400128openalex-snapshot
Molecular Components and Molecular Modelling for Asphalt: A Review
inferred← citeshttps://doi.org/10.1002/asia.202400763openalex-snapshot
Enhancing Burning Rate of Ammonium Nitrate by Ammonia Borane: Mechanism from Reactive Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/batt.202300324openalex-snapshot
Cathode Atomic Structures and Their Electrolyte Interfaces in Lithium‐sulfur Batteries
inferred← citeshttps://doi.org/10.1002/bip.23109openalex-snapshot
Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches
inferred← citeshttps://doi.org/10.1002/bkcs.11034openalex-snapshot
Chemical Stability of Carbon Nanotube Containers Loaded with Nitromethane: Reactive Molecular Dynamic Simulation
inferred← citeshttps://doi.org/10.1002/cctc.202500784openalex-snapshot
Tunable Morphologies of Fe‐Embedded Cr‐MOF Derived Catalyst for Efficient CO 2 Hydrogenation
inferred← citeshttps://doi.org/10.1002/ceat.202300445openalex-snapshot
Reactive Molecular Simulations of Catalytic Methane Decomposition on Ni (1 1 0) Surface
inferred← citeshttps://doi.org/10.1002/celc.202200811openalex-snapshot
Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi‐Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation
inferred← citeshttps://doi.org/10.1002/chem.201404725openalex-snapshot
Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis
inferred← citeshttps://doi.org/10.1002/chem.201702775openalex-snapshot
Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp3 Nanothread: Poly[5]asterane
inferred← citeshttps://doi.org/10.1002/chem.202402036openalex-snapshot
Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the Role of Local Charge Polarization
inferred← citeshttps://doi.org/10.1002/cjce.24748openalex-snapshot
Influence of n ‐butanol and isomers on the combustion mechanisms of isooctane and coke formation based on ReaxFF simulation
showing the first 200 of 6363 · page through all 6363
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.