On the public citation graph

Fast parallel algorithms for short-range molecular dynamics

https://doi.org/10.2172/10176421
0 signed · 363 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.
Claim with ORCID
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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

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.4689859openalex-extracted
Atomic-Disorder-Induced Mass Transport and Charge Transfer Enhancement Effect Boost the Intrinsic Activity of the Electrocatalyst Towards Electrochemical Co2 Reduction
inferred← citeshttps://doi.org/10.2139/ssrn.4835749openalex-extracted
Thermal Boundary Conductance of Metal–Diamond Interfaces Predicted by Machine Learning Interatomic Potentials
inferred← citeshttps://doi.org/10.1002/adfm.202006969openalex-snapshot
Can Polyelectrolyte Mechanical Properties be Directly Modulated by an Electric Field? A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/adfm.76199openalex-snapshot
Microwave‐Assisted Fabrication of Point‐to‐Plane Bridged Graphene/Copper Hybrid Fillers for High‐Performance Thermal Conductive Polymer Composites
inferred← citeshttps://doi.org/10.1002/adma.202102039openalex-snapshot
Borophene via Micromechanical Exfoliation
inferred← citeshttps://doi.org/10.1002/aic.17073openalex-snapshot
A computational approach to characterize formation of a passivation layer in lithium metal anodes
inferred← citeshttps://doi.org/10.1002/mats.202000084openalex-snapshot
Rouse Mode Analysis of Relaxation in Polymer Blends
inferred← citeshttps://doi.org/10.1002/pssa.202100336openalex-snapshot
On the Real‐Time Atomistic Deformation of the CoNiCrFeMn High‐Entropy Alloy with Gradient Structures
inferred← citeshttps://doi.org/10.1002/sia.7307openalex-snapshot
Competitive segregation to grain boundaries between Cr and Co in FeNiCrCo alloy
inferred← citeshttps://doi.org/10.1006/jpdc.1997.1370openalex-snapshot
Parallel Molecular Dynamics: Implications for Massively Parallel Machines
inferred← citeshttps://doi.org/10.1007/3-540-60902-4_42openalex-snapshot
Multi-million particle molecular dynamics on MPPs
inferred← citeshttps://doi.org/10.1007/978-3-030-36296-6_52openalex-snapshot
Multi-scale Modeling of Hydrogen Embrittlement in High-Strength Steels
inferred← citeshttps://doi.org/10.1007/978-3-030-59851-8_16openalex-snapshot
Application IO Analysis with Lustre Monitoring Using LASSi for ARCHER
inferred← citeshttps://doi.org/10.1007/978-3-540-30474-6_22openalex-snapshot
Scheduling Many-Body Short Range MD Simulations on a Cluster of Workstations and Custom VLSI Hardware
inferred← citeshttps://doi.org/10.1007/978-3-540-39924-7_18openalex-snapshot
An MPI Tool to Measure Application Sensitivity to Variation in Communication Parameters
inferred← citeshttps://doi.org/10.1007/978-981-16-6490-8_21openalex-snapshot
Machine Learning-Based Molecular Dynamics Simulations of Monolayered Graphene
inferred← citeshttps://doi.org/10.1007/978-981-19-2149-0_279openalex-snapshot
Simulation Study on the Occurrence Characteristics of CH4 and CO2 in Coal Nanopores
inferred← citeshttps://doi.org/10.1007/s00339-020-03714-zopenalex-snapshot
Molecular dynamics-based analysis of the effect of temperature and strain rate on deformation of nanocrystalline CoCrFeMnNi high-entropy alloy
inferred← citeshttps://doi.org/10.1007/s00339-020-04088-yopenalex-snapshot
Mechanical properties of intrinsic and defective hybrid polyaniline (C3N)-BC3 nanosheets in the armchair and zigzag configurations: a molecular dynamics study
inferred← citeshttps://doi.org/10.1007/s00339-026-09721-wopenalex-snapshot
Molecular dynamics simulation of the influence of void defects on machining damage in nano-cutting Ni3Al-based alloys
inferred← citeshttps://doi.org/10.1007/s00466-020-01971-6openalex-snapshot
Energy-momentum conserving integration schemes for molecular dynamics
inferred← citeshttps://doi.org/10.1007/s00894-020-04454-wopenalex-snapshot
A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires
inferred← citeshttps://doi.org/10.1007/s00894-020-04642-8openalex-snapshot
The effect of an electric field on ion separation and water desalination using molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s10766-021-00718-xopenalex-snapshot
Portable Node-Level Parallelism for the PGAS Model
inferred← citeshttps://doi.org/10.1007/s10800-020-01526-wopenalex-snapshot
Stability of native point defects in α-Al2O3 under aqueous electrochemical conditions
inferred← citeshttps://doi.org/10.1007/s10853-020-04934-7openalex-snapshot
Enhancing multi-functional capabilities of boron nitride nanosheets through defect engineering
inferred← citeshttps://doi.org/10.1007/s10909-022-02725-9openalex-snapshot
Molecular Dynamic Simulations of Clathrate Hydrate Structures I: Lattice Constant and Thermal Expansion
inferred← citeshttps://doi.org/10.1007/s10951-015-0445-xopenalex-snapshot
Co-scheduling algorithms for high-throughput workload execution
inferred← citeshttps://doi.org/10.1007/s11051-020-05040-0openalex-snapshot
Understanding mechanical properties and failure mechanism of germanium-silicon alloy at nanoscale
inferred← citeshttps://doi.org/10.1007/s11440-021-01150-8openalex-snapshot
Comparative investigation of shear-band evolution using discrete and continuum-based particle methods
inferred← citeshttps://doi.org/10.1007/s11440-021-01238-1openalex-snapshot
Determination of clay-water contact angle via molecular dynamics and deep-learning enhanced methods
inferred← citeshttps://doi.org/10.1007/s11665-021-05743-yopenalex-snapshot
Investigation of Grain Boundary Influence on the Thermodynamic Phase Stability of Nanocrystalline Iron by Using the Molecular Dynamics Simulation Method
inferred← citeshttps://doi.org/10.1007/s11665-025-11309-zopenalex-snapshot
Computational Study of Mechanical Behavior of Porous Iron Matrix in the Presence of Carbon-Based Nanoparticle: Molecular Dynamics Approach
inferred← citeshttps://doi.org/10.1007/s11665-025-12423-8openalex-snapshot
MD Simulation and Experimental Study on the Cutting Mechanism of Laser-Assisted Cutting of SiCp/Al Composites
inferred← citeshttps://doi.org/10.1007/s12274-020-3173-2openalex-snapshot
Continuous water-water hydrogen bonding network across the rim of carbon nanotubes facilitating water transport for desalination
inferred← citeshttps://doi.org/10.1007/s40571-023-00609-7openalex-snapshot
Study of the shear-band evolution across the interface between different spatial scales
inferred← citeshttps://doi.org/10.1016/0167-8191(94)00112-nopenalex-snapshot
Dynamic load balancing for parallelized particle simulations on MIMD computers
inferred← citeshttps://doi.org/10.1016/0893-9659(95)00027-nopenalex-snapshot
Molecular dynamics on distributed-memory MIMD computers with load balancing
inferred← citeshttps://doi.org/10.1016/b978-0-12-816751-9.00015-5openalex-snapshot
Computational modeling for bionanocomposites
inferred← citeshttps://doi.org/10.1016/b978-0-443-13894-2.00009-9openalex-snapshot
Modeling and simulation-assisted development of state of the art sensors for environmental monitoring
inferred← citeshttps://doi.org/10.1016/j.actamat.2020.05.037openalex-snapshot
Experimental and theoretical study of tracer diffusion in a series of (CoCrFeMn)100−xNix alloys
inferred← citeshttps://doi.org/10.1016/j.actamat.2020.05.042openalex-snapshot
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment
inferred← citeshttps://doi.org/10.1016/j.actamat.2020.07.008openalex-snapshot
Theory of double-kink nucleation in dilute BCC alloys
inferred← citeshttps://doi.org/10.1016/j.actamat.2020.08.053openalex-snapshot
Electrical and thermal transport properties of medium-entropy Si Ge Sn alloys
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.116740openalex-snapshot
A Multiscale Adhesion Model for Deposition Prediction in Laser Enhanced Nanoparticle Deposition Process
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.116979openalex-snapshot
On factors defining the mechanical behavior of nanoporous gold
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.117055openalex-snapshot
On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.117072openalex-snapshot
Towards the ultimate strength of iron: spalling through laser shock
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.117078openalex-snapshot
Theory of kink migration in dilute BCC alloys
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.117347openalex-snapshot
Machine learning models for predictive materials science from fundamental physics: An application to titanium and zirconium
inferred← citeshttps://doi.org/10.1016/j.actamat.2023.119253openalex-snapshot
Vacancy segregation and intrinsic coordination defects at (1 1 1) twist grain boundaries in diamond
inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.147700openalex-snapshot
Molecular dynamic study on structural and dynamic properties of water, counter-ions and polyethylene glycols in Na-montmorillonite interlayers
inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.147925openalex-snapshot
Investigating the flow induced corrosion of copper in chloride-containing solution at the atomistic scale
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.150633openalex-snapshot
Mechanical behaviors of titanium nitride and carbide MXenes: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.152727openalex-snapshot
New insight on the interfacial behavior between graphene-based membranes and protonated silicon-dioxide via molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153403openalex-snapshot
Nanoscale insights into the anti-erosion performance of concrete: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.apt.2023.104099openalex-snapshot
A buoyancy-assisted mechanism of scalable colloidal crystallization
inferred← citeshttps://doi.org/10.1016/j.bpj.2021.01.025openalex-snapshot
Length of mucin-like domains enhances cell-Ebola virus adhesion by increasing binding probability
inferred← citeshttps://doi.org/10.1016/j.carbon.2021.01.111openalex-snapshot
Understanding femtosecond laser internal scribing of diamond by atomic simulation: Phase transition, structure and property
inferred← citeshttps://doi.org/10.1016/j.carbon.2021.03.025openalex-snapshot
A multilayer coarse-grained molecular dynamics model for mechanical analysis of mesoscale graphene structures
inferred← citeshttps://doi.org/10.1016/j.cartre.2022.100186openalex-snapshot
Shock wave propagation in carbon honeycomb nanostructure and effect of cell vacancies
inferred← citeshttps://doi.org/10.1016/j.cclet.2021.09.007openalex-snapshot
Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination
inferred← citeshttps://doi.org/10.1016/j.cemconres.2023.107240openalex-snapshot
Prediction and evaluation of thermal conductivity in nanomaterial-reinforced cementitious composites
inferred← citeshttps://doi.org/10.1016/j.ceramint.2025.09.341openalex-snapshot
Humidity-driven heat transfer modulation in silica aerogels: Mechanistic insights into microstructural transformation via multiscale characterization
inferred← citeshttps://doi.org/10.1016/j.ces.2020.115602openalex-snapshot
The role of surface wettability on water transport through membranes
inferred← citeshttps://doi.org/10.1016/j.ces.2020.116078openalex-snapshot
Wetting behavior of aqueous 1-alkyl-3-methylimidazolium tetrafluoroborate {[Cn MIM][BF4] (n = 2, 4, 6)} on graphite surface
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.137617openalex-snapshot
Atomistic insights into migration mechanism of graphene-based membranes on soil mineral phases
inferred← citeshttps://doi.org/10.1016/j.clay.2020.105924openalex-snapshot
Swelling pressure of montmorillonite with multiple water layers at elevated temperatures and water pressures: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.clay.2021.105991openalex-snapshot
Molecular simulation of polyether amines intercalation into Na-montmorillonite interlayer as clay-swelling inhibitors
inferred← citeshttps://doi.org/10.1016/j.cma.2020.113500openalex-snapshot
A physics-informed operator regression framework for extracting data-driven continuum models
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2020.125100openalex-snapshot
Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.109469openalex-snapshot
Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110001openalex-snapshot
Atomistic investigation on the mechanical properties and failure behavior of zinc-blende cadmium selenide (CdSe) nanowire
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110019openalex-snapshot
The effect of grain boundary structures on crack nucleation in nickel nanolaminated structure: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110084openalex-snapshot
Boron and nitrogen edges modify the thermal conductivity of phagraphene nanoribbons: Molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110144openalex-snapshot
Classification of atomic environments via the Gromov–Wasserstein distance
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110265openalex-snapshot
Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings
inferred← citeshttps://doi.org/10.1016/j.commatsci.2021.110338openalex-snapshot
Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.commatsci.2021.110344openalex-snapshot
Evolution of high-pressure metastable phase Si-XIII during silicon nanoindentation: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.commatsci.2021.110368openalex-snapshot
Assessing mechanical properties of single-layer B-doped C3N and N-doped BC3 nanosheets and their hybrid
inferred← citeshttps://doi.org/10.1016/j.commatsci.2021.110783openalex-snapshot
A molecular dynamics study of displacement cascades and radiation induced amorphization in Li2TiO3
inferred← citeshttps://doi.org/10.1016/j.commatsci.2024.113156openalex-snapshot
Atomistic simulation of temperature dependence of tensile properties and estimation of DBTT of Cu–Ag core–shell nanowires
inferred← citeshttps://doi.org/10.1016/j.commatsci.2024.113303openalex-snapshot
Shock-induced phase transition and damage in nano-polycrystalline graphite affected by grain boundaries
inferred← citeshttps://doi.org/10.1016/j.compgeo.2021.104432openalex-snapshot
Water adsorption isotherms on soil external particle surface by molecular simulation
inferred← citeshttps://doi.org/10.1016/j.compgeo.2022.104738openalex-snapshot
Contribution of atomistic study to better understand water saturation effect on mechanical behavior of clayey rocks in triaxial compression
inferred← citeshttps://doi.org/10.1016/j.compositesa.2022.107066openalex-snapshot
Design of lightweight and ultrastrong nanoarchitected carbon by a coarse-grained model
inferred← citeshttps://doi.org/10.1016/j.compositesb.2020.108260openalex-snapshot
Engineered porous borophene with tunable anisotropic properties
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2020.120074openalex-snapshot
Insights on the ion migration throughout the nano-channel of ettringite under an external electric field: Structure, dynamics, and mechanisms
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2021.122875openalex-snapshot
Structure, dynamics and mechanical properties evolution of calcium-silicate-hydrate induced by Fe ions: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2021.123031openalex-snapshot
Mesoscale insights on the structure, mechanical performances and the damage process of calcium-silicate-hydrate
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2024.134865openalex-snapshot
The effect of curing regimes on the hydration products of lightweight ultra-high performance concrete: From experiments to MD simulations
inferred← citeshttps://doi.org/10.1016/j.corsci.2021.109304openalex-snapshot
High-throughput computing for screening the potential alloying elements of a 7xxx aluminum alloy for increasing the alloy resistance to stress corrosion cracking
inferred← citeshttps://doi.org/10.1016/j.cpc.2015.06.012openalex-snapshot
Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description
inferred← citeshttps://doi.org/10.1016/j.cpc.2020.107688openalex-snapshot
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes
inferred← citeshttps://doi.org/10.1016/j.cpc.2021.108128openalex-snapshot
MD simulation of hundred-billion-metal-atom cascade collision on Sunway Taihulight
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137901openalex-snapshot
Three-body aggregation of Fe2O3 nanoparticles: A molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137966openalex-snapshot
Modeling self-healing behavior of vitrimers using molecular dynamics with dynamic cross-linking capability
inferred← citeshttps://doi.org/10.1016/j.crmeth.2021.100014openalex-snapshot
Folding non-homologous proteins by coupling deep-learning contact maps with I-TASSER assembly simulations
inferred← citeshttps://doi.org/10.1016/j.desal.2020.114603openalex-snapshot
Synergistic effects of crystal structure and surface chemistry of stacked graphene-oxide membranes on the water-permeation mechanism
inferred← citeshttps://doi.org/10.1016/j.desal.2022.115775openalex-snapshot
Graphene-based woven filter membrane with excellent strength and efficiency for water desalination
inferred← citeshttps://doi.org/10.1016/j.desal.2024.117641openalex-snapshot
Design of a bio-inspired nanofiltration channel for self-driven desalination and cleansing
inferred← citeshttps://doi.org/10.1016/j.diamond.2020.108090openalex-snapshot
Mechanical properties of C3N nanotubes
inferred← citeshttps://doi.org/10.1016/j.eml.2020.100942openalex-snapshot
Coarse-grained modeling of nanocellulose network towards understanding the mechanical performance
inferred← citeshttps://doi.org/10.1016/j.fuel.2021.121205openalex-snapshot
Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.134064openalex-snapshot
Hydrogen diffusion induced dislocation transformations in a nickel superalloy
inferred← citeshttps://doi.org/10.1016/j.ijheatmasstransfer.2020.119578openalex-snapshot
Enhanced heat conduction in molten salt containing nanoparticles: Insights from molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.ijheatmasstransfer.2024.126227openalex-snapshot
Thermal boundary conductance of metal–diamond interfaces predicted by machine learning interatomic potentials
inferred← citeshttps://doi.org/10.1016/j.ijheatmasstransfer.2025.126792openalex-snapshot
Different enhancement mechanisms of heat conduction for paraffin phase change materials by adding CuO and CNT nanoparticles
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2023.08.065openalex-snapshot
Molecular analysis of hydrogen-propane hydrate formation mechanism and its influencing factors for hydrogen storage
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.06.106openalex-snapshot
Machine-learning and first-principles investigation of lightweight medium-entropy alloys for hydrogen-storage applications
inferred← citeshttps://doi.org/10.1016/j.ijmecsci.2020.105507openalex-snapshot
An atomistic study of damage and localized anisotropic mechanical property evolution in thermoset polymers
inferred← citeshttps://doi.org/10.1016/j.ijmecsci.2020.106112openalex-snapshot
Analysis of mechanical and thermal properties of carbon and silicon nanomaterials using a coarse-grained molecular dynamics method
inferred← citeshttps://doi.org/10.1016/j.ijrmms.2020.104589openalex-snapshot
Insight of molecular simulation to better assess deformation and failure of clay-rich rocks in compression and extension
inferred← citeshttps://doi.org/10.1016/j.intermet.2021.107106openalex-snapshot
Low energy atomic traps sluggardize the diffusion in compositionally complex refractory alloys
inferred← citeshttps://doi.org/10.1016/j.intermet.2024.108210openalex-snapshot
Strain-hardening and failure mechanisms of metallic glasses under triaxial stress
inferred← citeshttps://doi.org/10.1016/j.jallcom.2021.162743openalex-snapshot
The role of TCP structures in glass formation of Ni50Ag50 alloys
inferred← citeshttps://doi.org/10.1016/j.jallcom.2024.174091openalex-snapshot
The relationship between deformation mechanisms and mechanical properties in nanocrystalline Cu/Ag-bilayer alloy
inferred← citeshttps://doi.org/10.1016/j.jcis.2025.137812openalex-snapshot
The secret role of water's structure near surfaces in ice formation
inferred← citeshttps://doi.org/10.1016/j.jcrysgro.2022.126631openalex-snapshot
Growth and annealing effect on the Cu thin film deposited on Si (0 0 1) surface
inferred← citeshttps://doi.org/10.1016/j.jmapro.2021.10.032openalex-snapshot
Fabrication of three-dimensional sin-shaped ripples using a multi-tip diamond tool based on the force modulation approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107757openalex-snapshot
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.jmps.2022.104808openalex-snapshot
Scaling for the inverse thickness dependence of specific penetration energy in polymer thin film impact tests
inferred← citeshttps://doi.org/10.1016/j.jmrt.2021.12.029openalex-snapshot
Sintering mechanism of Ag nanoparticle-nanoflake: a molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.jmrt.2022.01.052openalex-snapshot
Coalescence kinetics and microstructure evolution of Cu nanoparticles sintering on substrates: a molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.jmrt.2026.01.076openalex-snapshot
Unveiling the nanoscale strengthening mechanism of short-range order in CoCuFeNiPd high-entropy alloys: A hybrid MD/MC simulation study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2020.152478openalex-snapshot
The dependence of damage accumulation on irradiation dose rate in zirconium alloys: Rate theory, atomistic simulation and experimental validation
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2020.152762openalex-snapshot
The effect of irradiation conditions on generation of defects and their clusters
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2024.155004openalex-snapshot
Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.matchar.2024.113655openalex-snapshot
Bidirectional phase transformation facilitated by ε-martensite bands interaction in metastable Fe50Mn30Co10Cr10 dual-phase high entropy alloys
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2021.124341openalex-snapshot
Molecular dynamics modeling of mechanical and tribological properties of additively manufactured AlCoCrFe high entropy alloy coating on aluminum substrate
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2021.125546openalex-snapshot
Grain-Size Effects on the Deformation in Nanocrystalline Multi-Principal Element Alloy
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2022.125984openalex-snapshot
The investigation of surface corrosion of Fe3C in H2SO4 solution and the role of thiophene as an inhibitor by ReaxFF molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.matdes.2026.115498openalex-snapshot
Hf-induced transition in deformation mechanism enhances dynamic performance of NbTaTiZr refractory high-entropy alloy
inferred← citeshttps://doi.org/10.1016/j.matlet.2021.131154openalex-snapshot
A novel medium-range structure in Zr80Pt20 metallic glass
inferred← citeshttps://doi.org/10.1016/j.matlet.2024.137176openalex-snapshot
Reaction mechanism of aluminosilicate glasses in aqueous solution from reactive molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.matt.2019.06.005openalex-snapshot
A Simple Mechanical Model for Synthetic Catch Bonds
inferred← citeshttps://doi.org/10.1016/j.mechmat.2020.103683openalex-snapshot
Huge stretchability and reversibility of helical graphenes using molecular dynamics simulations and simplified theoretical models
inferred← citeshttps://doi.org/10.1016/j.mechmat.2026.105695openalex-snapshot
Mechanical response and microstructural evolution of nanoparticles-modulated carbon nanotube-graphene foam
inferred← citeshttps://doi.org/10.1016/j.memsci.2020.118939openalex-snapshot
Solid-state facilitated transport membrane for CO/N2 separation based on PHMEP-co-PAA comb-like copolymer: Experimental and molecular simulation study
inferred← citeshttps://doi.org/10.1016/j.memsci.2022.121044openalex-snapshot
Influence of chain length on structural properties of carbon molecular sieving membranes and their effects on CO 2 , CH 4 and N 2 adsorption: A molecular simulation study
inferred← citeshttps://doi.org/10.1016/j.micromeso.2020.110402openalex-snapshot
Molecular dynamics simulation of bis(2-chloroethyl) sulfide gas separation by metal-organic and porous aromatic frameworks
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113995openalex-snapshot
Influence of the oxidation rate on the dielectric properties of water confined in graphene bilayers
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116351openalex-snapshot
Ab-initio simulation studies of chromium solvation in molten fluoride salts
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117148openalex-snapshot
Study on effect of different surface roughness on nanofluid flow in nanochannel by using molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118017openalex-snapshot
Investigation of the wettability of chemically heterogeneous smooth and rough surfaces using molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101796openalex-snapshot
Tuning shear mechanical properties and tensile strength anisotropy of monolayer black phosphorene: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101856openalex-snapshot
Effect of nanoscale defects on the thermal conductivity of graphene
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101982openalex-snapshot
Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2021.102815openalex-snapshot
Molecular dynamic simulation of polyhedral oligomeric silsesquioxane porphyrin molecules: Self-assembly and influence on morphology
inferred← citeshttps://doi.org/10.1016/j.optmat.2020.110383openalex-snapshot
Study on the influence of anisotropy of ZnGeP2 single crystal on its surface cutting quality
inferred← citeshttps://doi.org/10.1016/j.petrol.2021.108649openalex-snapshot
Nanomechanical characteristics of trapped oil droplets with nanoparticles: A molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.physa.2020.125299openalex-snapshot
Social Force Model parameter testing and optimization using a high stress real-life situation
inferred← citeshttps://doi.org/10.1016/j.physa.2022.127271openalex-snapshot
Microscopic dynamics of escaping groups through an exit and a corridor
inferred← citeshttps://doi.org/10.1016/j.physe.2021.114830openalex-snapshot
Evaluation of the thermal conductivity coefficient of the strained concentric multi-walled carbon and boron-nitride nanotubes: A molecular dynamics investigation
inferred← citeshttps://doi.org/10.1016/j.powtec.2020.05.006openalex-snapshot
Simulation of granular flow in a rotating frame of reference using the discrete element method
inferred← citeshttps://doi.org/10.1016/j.powtec.2020.09.075openalex-snapshot
The interaction of nanoparticulate Fe3O4 during the diffusion-limited aggregation process: A molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.powtec.2021.05.025openalex-snapshot
Lees-Edwards boundary conditions for the multi-sphere discrete element method
inferred← citeshttps://doi.org/10.1016/j.powtec.2021.10.010openalex-snapshot
Scalable processing of granular crystals by high-frequency oscillation
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2020.06.024openalex-snapshot
Nucleation mechanism of intra-granular blisters in tungsten exposed to hydrogen plasma
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2021.114375openalex-snapshot
Room Temperature Deformation-induced Solute Segregation and its Impact on Twin Boundary Mobility in a Mg-Y Alloy
inferred← citeshttps://doi.org/10.1016/j.ssc.2026.116477openalex-snapshot
Atomistic study of temperature-dependent elastic constants and tensile deformation in magnesium bicrystals with [12ˉ10] symmetric tilt grain boundaries
inferred← citeshttps://doi.org/10.1016/j.ssci.2020.104829openalex-snapshot
Effects of the body force on the pedestrian and the evacuation dynamics
inferred← citeshttps://doi.org/10.1016/j.surfin.2020.100628openalex-snapshot
Wetting transition of a nanodrop on switchable hydrophilic-hydrophobic surfaces
inferred← citeshttps://doi.org/10.1016/j.tafmec.2023.103816openalex-snapshot
A multiscale model for mechanical and fracture behavior of calcium-silicate-hydrate: From molecular dynamics to Peridynamics
inferred← citeshttps://doi.org/10.1016/j.tca.2021.178895openalex-snapshot
A reduced mechanism with optimal rate-kinetics parameters for liquid-phase decomposition of bis(triaminoguanidinium) 5,5'-azotetrazolate (TAGzT): Quantum chemical calculations, thermolysis experiments and kinetic modeling
inferred← citeshttps://doi.org/10.1016/j.triboint.2023.108839openalex-snapshot
Molecular dynamics simulation study on the friction performance of WS2 coated copper during the scratching process
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01111openalex-snapshot
Machine Learning Force Fields
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.0c01789openalex-snapshot
Nanoconfined Transport Characteristic of Methane in Organic Shale Nanopores: The Applicability of the Continuous Model
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.0c03898openalex-snapshot
Theoretical and Experimental Approach for Understanding the Interactions Among SiO2Nanoparticles, CaCO3, and Xanthan Gum Components of Water-Based Mud
inferred← citeshttps://doi.org/10.1021/acs.est.0c03950openalex-snapshot
Unbound Natural Organic Matter Competes with Nanoparticles for Internalization Receptors During Cell Uptake
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00751openalex-snapshot
Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00169openalex-snapshot
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c10946openalex-snapshot
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05759openalex-snapshot
Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c08424openalex-snapshot
Bottom-Up Approach to Assess the Molecular Structure of Aqueous Poly( N -Isopropylacrylamide) at Room Temperature via Infrared Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c09236openalex-snapshot
Dynamics of Human Serum Albumin Corona Formation on Gold Nanorods with Different Surface Ligands In Silico
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c08107openalex-snapshot
Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: [pyr14][TFSI] and [EMIM][BF4]
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c01929openalex-snapshot
Adsorptive Structure and Mobility on Carbon Nanotube Exteriors Using Benzoic Acid as a Molecular Probe of Amphiphilic Water Contaminants
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c03364openalex-snapshot
Nucleation Rate of N 2 and O 2 in Cryogenic H 2 and He
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b10780openalex-snapshot
Disintegration of Surfactant Micelles at Metal–Water Interfaces Promotes Their Strong Adsorption
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c02456openalex-snapshot
Roughness Factor-Dependent Transport Characteristic of Shale Gas through Amorphous Kerogen Nanopores
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c02999openalex-snapshot
On the Mechanical Properties and Thermal Stability of a Recently Synthesized Monolayer Amorphous Carbon
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03623openalex-snapshot
Two-Component Electrolyte Solutions with Dipolar Cations on a Charged Electrode: Theory and Computer Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c04325openalex-snapshot
Adsorption and Diffusion of Carbon Dioxide, Methane, and Their Mixture in Carbon Nanotubes in the Presence of Water
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c04355openalex-snapshot
Machine-Learned Charge Transfer Integrals for Multiscale Simulations in Organic Thin Films
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c00425openalex-snapshot
Interactions of Gas Particles with Graphene during High-Throughput Compressible Flow Exfoliation: A Molecular Dynamics Simulations Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00410openalex-snapshot
Microstructure Maps of Complex Perovskite Materials from Extensive Monte Carlo Sampling Using Machine Learning Enabled Energy Model
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02662openalex-snapshot
Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.langmuir.0c02745openalex-snapshot
Interface between Water–Solvent Mixtures and a Hydrophobic Surface
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c01850openalex-snapshot
Salt Activity Coefficient and Chain Statistics in Poly(ethylene oxide)-Based Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c02132openalex-snapshot
Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c00176openalex-snapshot
Effect of Chain Polydispersity on the Elasticity of Disordered Polymer Networks
inferred← citeshttps://doi.org/10.1021/acs.macromol.3c00461openalex-snapshot
Nucleation and Crystallization of Polymer Melts under Cyclic Stretching: Entanglement Effect
inferred← citeshttps://doi.org/10.1021/acsaelm.0c00289openalex-snapshot
Epitaxial Formation of SiC on (100) Diamond
inferred← citeshttps://doi.org/10.1021/acsami.1c10589openalex-snapshot
Thermoconformational Behavior of Cellulose Nanofiber Films as a Device Substrate and Their Superior Flexibility and Durability to Glass
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.0c00286openalex-snapshot
Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements
inferred← citeshttps://doi.org/10.1021/acsestwater.0c00042openalex-snapshot
Adsorption of Benzoic Acid: Structural Organization on the Surfaces of Pristine and Functionalized Single-Walled Carbon Nanotubes
inferred← citeshttps://doi.org/10.1021/acsnano.7b03087openalex-snapshot
Macroscopic Strain-Induced Transition from Quasi-infinite Gold Nanoparticle Chains to Defined Plasmonic Oligomers
inferred← citeshttps://doi.org/10.1021/acsnano.9b00390openalex-snapshot
Microgels Adsorbed at Liquid–Liquid Interfaces: A Joint Numerical and Experimental Study
inferred← citeshttps://doi.org/10.1021/acssuschemeng.0c03832openalex-snapshot
New Epoxy Thermosets Derived from a Bisimidazolium Ionic Liquid Monomer: An Experimental and Modeling Investigation
showing the first 200 of 363 · page through all 363
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.