| Q91713851 | A New Model to Predict Optimum Conditions for Growth of 2D Materials on a Substrate |
| Q38995547 | A novel crystallization pathway for SiGe alloy rapid cooling |
| Q46442062 | Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks |
| Q62124448 | Abstraction of hydrogen by SiH radicals from hydrogenated amorphous silicon surfaces |
| Q62124457 | Abstraction of hydrogen by SiH3 from hydrogen-terminated Si(001)-(2×1) surfaces |
| Q45935702 | Accuracy of existing atomic potentials for the CdTe semiconductor compound. |
| Q53172632 | Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations. |
| Q74369715 | Adsorption and diffusion dynamics of a Ge adatom on the Si{100}(2 x 1) surface |
| Q58892237 | An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics |
| Q57619031 | An analytical model for the thermal conductivity of silicon nanostructures |
| Q51593650 | An excellent candidate for largely reducing interfacial thermal resistance: a nano-confined mass graded interface. |
| Q27349170 | Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory |
| Q74498924 | Anisotropic spread of surface dimer openings in the initial stages of the epitaxial growth of Si on Si{100} |
| Q33606898 | Anisotropy of Single-Crystal Silicon in Nanometric Cutting |
| Q53886070 | Anomalous heat conduction and anomalous diffusion in nonlinear lattices, single walled nanotubes, and billiard gas channels. |
| Q51499487 | Application of the Wolf damped Coulomb method to simulations of SiC. |
| Q62124432 | Atomic-scale analysis of deposition and characterization ofa-Si:H thin films grown from SiH radical precursor |
| Q50540928 | Atomistic formulas for local properties in systems with many-body interactions. |
| Q38647775 | Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review |
| Q59367326 | Atomistic modelling of diffusion-controlled interfacial decohesion |
| Q47599845 | Atomistic potential for graphene and other sp2 carbon systems |
| Q62590086 | Atomistic simulation of energy and temperature effects in the deposition and implantation of amorphous carbon thin films |
| Q78139529 | Atomistic simulation of thermomechanical properties of beta -SiC |
| Q62124452 | Atomistic simulation study of the interactions of SiH3 radicals with silicon surfaces |
| Q51319540 | Atomistic simulations of electrochemical metallization cells: mechanisms of ultra-fast resistance switching in nanoscale devices. |
| Q51821346 | Atomistic simulations of heat transport in silicon nanowires. |
| Q30460551 | Biaxial compressive strain engineering in graphene/boron nitride heterostructures. |
| Q39030289 | Bilateral substrate effect on the thermal conductivity of two-dimensional silicon |
| Q78211553 | Bonding and short-range order in liquid silicon-carbon alloys |
| Q54152443 | Carbon nanotube structures: molecular dynamics simulation at realistic limit |
| Q105445424 | Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride |
| Q21708465 | Chemical bonding, elasticity, and valence force field models: A case study for α − Pt 2 Si and PtSi |
| Q48095145 | Chemical modification of group IV graphene analogs |
| Q44811194 | Classical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide |
| Q37979734 | Classical reactive molecular dynamics implementations: state of the art. |
| Q59904537 | Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces |
| Q61965228 | Collision cascades in metals and semiconductors: defect creation and interface behavior |
| Q108768061 | Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems |
| Q74405225 | Comparative study of Si(100) surface stresses with dimerized group-IV adatoms |
| Q78122622 | Comparative study on energy- and structure-related properties for the (100) surface of beta -SiC |
| Q50486676 | Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon. |
| Q74374629 | Comparison of semi-empirical potential functions for silicon and germanium |
| Q53254254 | Composition-dependent buckling behaviour of hybrid boron nitride-carbon nanotubes. |
| Q55437473 | Compressive response and buckling of graphene nanoribbons. |
| Q37638613 | Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries |
| Q33747644 | Computational design of apolipoprotein E4 inhibitors for Alzheimer's disease therapy from traditional Chinese medicine. |
| Q51557688 | Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films. |
| Q36339981 | Conjunction of standing wave and resonance in asymmetric nanowires: a mechanism for thermal rectification and remote energy accumulation |
| Q54484295 | Constant-pressure simulation of carbon in the bc8 structure. |
| Q81837150 | Continuous strengthening in nanotwinned diamond |
| Q46773425 | Contribution of inter- and intramolecular energy transfers to heat conduction in liquids |
| Q59450419 | Critical Role of the Surface Reconstruction in the Thermodynamic Stability of{105}Ge Pyramids on Si(001) |
| Q47712324 | Critical conditions for escape of a high-speed fullerene from a BNC nanobeam after collision. |
| Q29010930 | Critical length scale controls adhesive wear mechanisms |
| Q31102557 | Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations |
| Q73254929 | Crystal-Liquid Phase Relations in Silicon at Negative Pressure |
| Q47954216 | Decouple electronic and phononic transport in nanotwinned structures: a new strategy for enhancing the figure-of-merit of thermoelectrics |
| Q59326439 | Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range |
| Q46007547 | Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations. |
| Q56875434 | Diffusion of Ge below the Si(100) Surface: Theory and Experiment |
| Q74355001 | Diffusion of a Si atom on the Si(001)-2 x 1 surface: A Monte Carlo study |
| Q27349089 | Direct Antisite Formation in Electron Irradiation of GaAs |
| Q46331395 | Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles |
| Q47827133 | Dislocation assisted crack healing in h-BN nanosheets. |
| Q47596487 | Dynamic encapsulation of corannulene molecules into a single-walled carbon nanotube |
| Q78115003 | Edge-dislocation intersections in diamond cubic crystals |
| Q91977621 | Effect of Fluid Media on Material Removal and Subsurface Defects Evolution of Monocrystal Copper in Nano-Cutting Process |
| Q91834206 | Effect of Machining-Induced Subsurface Defects on Dislocation Evolution and Mechanical Properties of Materials via Nano-indentation |
| Q90369309 | Effective Mechanical Properties and Thickness Determination of Boron Nitride Nanosheets Using Molecular Dynamics Simulation |
| Q82491981 | Effective object planes for aberration-corrected transmission electron microscopy |
| Q46861651 | Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study |
| Q59250786 | Electron emission from a clean gold surface bombarded by slow multiply charged fullerenes |
| Q30863505 | Electron microscope characterization of CdSe/ZnSe quantum dots based on molecular dynamics structure relaxations |
| Q78128196 | Electronic and elastic properties of edge dislocations in Si |
| Q58815324 | Empirical interatomic potential for Si-H interactions |
| Q21708545 | Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films |
| Q56157170 | Empirical potentials for C[sbnd]Si[sbnd]H systems with application to C60interactions with Si crystal surfaces |
| Q92702796 | Engineering 3D Graphene-Based Materials: State of the Art and Perspectives |
| Q28651668 | Enhancement of thermoelectric performance by reducing phonon thermal conductance in multiple core-shell nanowires |
| Q46549120 | Epitaxial growth of graphene on 6H-silicon carbide substrate by simulated annealing method. |
| Q74496831 | Equilibrium alloy properties by direct simulation: Oscillatory segregation at the Si-Ge(100) 2 x 1 surface |
| Q37616145 | Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface |
| Q50559825 | Evaluation of heat current formulations for equilibrium molecular dynamics calculations of thermal conductivity. |
| Q39871201 | Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of silicon. |
| Q104486523 | Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures |
| Q58805134 | Failure of hydrogenation in protecting polycyclic aromatic hydrocarbons from fragmentation |
| Q40959582 | First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films |
| Q50676130 | Flow-induced voltage generation by moving a nano-sized ionic liquids droplet over a graphene sheet: Molecular dynamics simulation. |
| Q58805171 | Fragmentation of anthracene C14H10, acridine C13H9N and phenazine C12H8N2ions in collisions with atoms |
| Q74376256 | Ge segregation at Si-Ge (001) stepped surfaces |
| Q46747975 | Generalization of the homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity to multibody potentials |
| Q99418186 | Geometric analysis of shape transition for two-layer carbon-silicon nanotubes |
| Q36369667 | Graphene flakes under controlled biaxial deformation. |
| Q60160160 | Graphene-based pressure nano-sensors |
| Q42550311 | Graphite, graphene on SiC, and graphene nanoribbons: Calculated images with a numerical FM-AFM. |
| Q62124418 | Growth and characterization of hydrogenated amorphous silicon thin films from SiH2 radical precursor: Atomic-scale analysis |
| Q36022505 | High-performance multi-functional reverse osmosis membranes obtained by carbon nanotube·polyamide nanocomposite |
| Q57944954 | Higher order Cauchy–Born rule based multiscale cohesive zone model and prediction of fracture toughness of silicon thin films |
| Q44884774 | Ice nucleation at the nanoscale probes no man's land of water |
| Q58708332 | Impact of pore anisotropy on the thermal conductivity of porous Si nanowires |
| Q85648572 | Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons |
| Q47397239 | Influence of supporting amorphous carbon film thickness on measured strain variation within a nanoparticle. |
| Q62124461 | Interactions of SiH radicals with silicon surfaces: An atomic-scale simulation study |
| Q51586476 | Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles. |
| Q107288328 | Intersectional nanotwinned diamond-the hardest polycrystalline diamond by design |
| Q48227469 | Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN. |
| Q58805181 | Ions colliding with mixed clusters ofC60and coronene: Fragmentation and bond formation |
| Q36007076 | Kinetic nanofriction: a mechanism transition from quasi-continuous to ballistic-like Brownian regime |
| Q44988940 | Langevin dynamics in constant pressure extended systems. |
| Q50176103 | Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics |
| Q42909694 | Lateral confinement effects on the structural properties of surfactant aggregates: SDS on graphene. |
| Q46123855 | Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations. |
| Q51274133 | Local stress and heat flux in atomistic systems involving three-body forces. |
| Q38429242 | MDTS: automatic complex materials design using Monte Carlo tree search |
| Q45944863 | Machine learnt bond order potential to model metal-organic (Co-C) heterostructures. |
| Q30845190 | Mechanical property measurements of nanoscale structures using an atomic force microscope |
| Q51004597 | Mechanism for nanotube formation from self-bending nanofilms driven by atomic-scale surface-stress imbalance. |
| Q55056671 | MesoBioNano Explorer--a universal program for multiscale computer simulations of complex molecular structure and dynamics. |
| Q58004164 | Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications |
| Q92882523 | Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach |
| Q37640290 | Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations |
| Q92082679 | Molecular Dynamics Simulation on Mechanical and Piezoelectric Properties of Boron Nitride Honeycomb Structures |
| Q36250094 | Molecular dynamics investigations of mechanical behaviours in monocrystalline silicon due to nanoindentation at cryogenic temperatures and room temperature |
| Q61965099 | Molecular dynamics simulation of Ge surface segregation |
| Q61965189 | Molecular dynamics simulation of ion-beam-amorphization of Si, Ge and GaAs |
| Q54428036 | Molecular dynamics simulations of beta-SiC using both fixed charge and variable charge models. |
| Q44533213 | Molecular dynamics simulations of carbon nanotube/silicon interfacial thermal conductance |
| Q56213366 | Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity |
| Q61965148 | Molecular dynamics study of defect formation in GaN cascades |
| Q51052639 | Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development. |
| Q58220825 | Molecular dynamics study on temperature and strain rate dependences of mechanical tensile properties of ultrathin nickel nanowires |
| Q58050904 | Molecular dynamics study on β -phase vanadium monohydride with machine learning potential |
| Q74515992 | Molecular-dynamics simulation of the growth of diamondlike films by energetic carbon-atom beams |
| Q51425070 | Molecular-dynamics studies of bending mechanical properties of empty and C60-filled carbon nanotubes under nanoindentation. |
| Q74405823 | Molecular-dynamics study of single-atom radiation damage in diamond |
| Q79222701 | Monte Carlo simulation of intercalated carbon nanotubes |
| Q59450410 | Morphological and Compositional Evolution of theGe/Si(001)Surface During Exposure to a Si Flux |
| Q58655231 | Multiscale Modeling of Au-Island Ripening on Au(100) |
| Q106473599 | Multiscale computational understanding and growth of 2D materials: a review |
| Q88175243 | Multiwalled nanotube faceting unravelled |
| Q63366746 | Nanoarchitectured materials composed of fullerene-like spheroids and disordered graphene layers with tunable mechanical properties |
| Q27334276 | Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes |
| Q37152126 | Nanoindentation-induced phase transformation and structural deformation of monocrystalline germanium: a molecular dynamics simulation investigation |
| Q37586051 | Nanometric Cutting of Silicon with an Amorphous-Crystalline Layered Structure: A Molecular Dynamics Study |
| Q48204829 | Nanoporous amorphous Ge-Si alloys - unraveling the physics behind ion beam induced morphogenesis. |
| Q51551349 | Nanoscale bending of multilayered boron nitride and graphene ribbons: experiment and objective molecular dynamics calculations. |
| Q39122536 | Nanoscale phononic interconnects in THz frequencies. |
| Q34019146 | Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations |
| Q42238926 | New Approaches to the Computer Simulation of Amorphous Alloys: A Review. |
| Q74544875 | New extended point defect structure in diamond cubic crystals |
| Q50917783 | Nonlinear thermal conductance in single-wall carbon nanotubes: negative differential thermal resistance. |
| Q51804304 | Nuclear quantum effects in solids using a colored-noise thermostat. |
| Q43225904 | Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon. |
| Q50493855 | On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics. |
| Q44065824 | On coarse projective integration for atomic deposition in amorphous systems |
| Q38684439 | On the debris-level origins of adhesive wear |
| Q35968292 | Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes |
| Q51018693 | Optimizing thermal conductivity in functionalized macromolecules using Langevin dynamics and the globalized and bounded Nelder-Mead algorithm. |
| Q64992684 | Ordered structures in SixGe1-x alloy thin films. |
| Q51228704 | Orientation dependence of strained-Ge surface energies near (001): role of dimer-vacancy lines and their interactions with steps. |
| Q50955481 | Origin of a Nanoindentation Pop-in Event in Silicon Crystal. |
| Q78199647 | Oscillatory segregation at a metal alloy surface: Relation to ordered bulk phases |
| Q47414537 | Parametrization of analytic interatomic potential functions using neural networks |
| Q39204283 | Perspective: Machine learning potentials for atomistic simulations |
| Q78159016 | Phenomenological electronic stopping-power model for molecular dynamics and Monte Carlo simulation of ion implantation into silicon |
| Q30388311 | Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration |
| Q30403455 | Phonon properties of graphene derived from molecular dynamics simulations |
| Q39248896 | Phonon thermal properties of graphene from molecular dynamics using different potentials |
| Q42965934 | Phonon transport assisted by inter-tube carbon displacements in carbon nanotube mats. |
| Q64290202 | Physically informed artificial neural networks for atomistic modeling of materials |
| Q60300356 | Pressure-driven phase transitions and reduction of dimensionality in 2D silicon nanosheets |
| Q50097351 | Quantitative HAADF STEM of SiGe in presence of amorphous surface layers from FIB preparation |
| Q27341903 | Relationship between the embedded-atom method and Tersoff potentials |
| Q50091344 | Robust water desalination membranes against degradation using high loads of carbon nanotubes. |
| Q41480576 | Role of interfacial mode coupling of optical phonons on thermal boundary conductance |
| Q47258277 | Shear deformation-induced anisotropic thermal conductivity of graphene. |
| Q47397958 | Si-adatom dynamics and mechanisms of the epitaxial growth on a single-height-stepped Si{001} surface |
| Q51100154 | Silicon-wall interfacial free energy via thermodynamics integration. |
| Q36322096 | Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires |
| Q57637806 | Simulation on initial growth stages of graphene on Pt (111) surface |
| Q37493419 | Size-dependent bending modulus of nanotubes induced by the imperfect boundary conditions |
| Q48260664 | Smallest Archimedean Screw: Facet Dynamics and Friction in Multiwalled Nanotubes. |
| Q47873800 | Stability of polycrystalline and wurtzite Si nanowires via symmetry-adapted tight-binding objective molecular dynamics |
| Q62518743 | Stranski-Krastanow transition and epitaxial island growth |
| Q30384979 | Strong Surface Orientation Dependent Thermal Transport in Si Nanowires |
| Q57395030 | Structural and thermal properties of silicon-doped fullerenes |
| Q49612513 | Structural origin of hardness decrease in irradiated sodium borosilicate glass. |
| Q42102727 | Structural origin of light emission in germanium quantum dots |
| Q57406637 | Structural properties of amorphous silicon nitride |
| Q59033387 | Structural properties of liquid SiC during rapid solidification |
| Q27349338 | Structural properties of self-organized semiconductor nanostructures |
| Q78216448 | Structural properties of sp3-bonded hydrogenated amorphous carbon |
| Q57835791 | Structural, electronic, and dynamical properties of amorphous gallium arsenide: A comparison between two topological models |
| Q78118810 | Structural, electronic, and optical properties of strained Si1-xGex alloys |
| Q36283265 | Structure and Thermal Stability of Co- and Fe - Intercalated Double Silicene Layers. |
| Q94948565 | Structure evolution during deposition and thermal annealing of amorphous carbon ultrathin films investigated by molecular dynamics simulations |
| Q74548301 | Structure of monatomic steps on the Si(001) surface |
| Q74390167 | Structure, stability, and electronic properties of pseudomorphic (Si)n/(Ge)m superlattices |
| Q49406102 | Study of Effect of Impacting Direction on Abrasive Nanometric Cutting Process with Molecular Dynamics |
| Q36588363 | Study on nanometric cutting of germanium by molecular dynamics simulation |
| Q57457719 | Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation |
| Q59251108 | Suppression of potential electron emission for impact of slow multicharged fullerenes on clean gold |
| Q38423230 | Surface orientation effects in crystalline-amorphous silicon interfaces |
| Q43294890 | Surface-induced crystallization in supercooled tetrahedral liquids. |
| Q74500843 | Surface-stress-induced order in SiGe alloy films |
| Q27350106 | Swift chemical sputtering of amorphous hydrogenated carbon |
| Q92989697 | Tensile and Interfacial Loading Characteristics of Boron Nitride-Carbon Nanosheet Reinforced Polymer Nanocomposites |
| Q123463342 | The abTEM code: transmission electron microscopy from first principles |
| Q36404973 | The bouncing threshold in silica nanograin collisions |
| Q47957664 | The role of optical phonons in intermediate layer-mediated thermal transport across solid interfaces |
| Q62589989 | Theoretical study of embedded InAs quantum dots in GaAs |
| Q53894530 | Theoretical study of the lattice thermal conductivity in Ge framework semiconductors. |
| Q61450749 | Thermal Conductivity of Two Types of 2D Carbon Allotropes: a Molecular Dynamics Study |
| Q59056857 | Thermal Transport between Graphene Sheets and SiC Substrate by Molecular-Dynamical Calculation |
| Q30357390 | Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures. |
| Q55652077 | Thermal conductivity of amorphous SiO2 thin film: A molecular dynamics study. |
| Q51895690 | Thermal conductivity of isolated and interacting carbon nanotubes: comparing results from molecular dynamics and the boltzmann transport equation. |
| Q57437203 | Thermal conductivity of nanostructured SixGe1−x in amorphous limit by molecular dynamics simulation |
| Q51675500 | Thermal conductivity of penta-graphene from molecular dynamics study. |
| Q84380134 | Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study |
| Q64074591 | Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling |
| Q49162466 | Thermally induced polarizabilities and dipole moments of small tin clusters |
| Q36660796 | Thermodynamic Complexing of Monocyclopentadienylferrum (II) Intercalates with Double-Walled Carbon Nanotubes. |
| Q54144255 | Tight-binding total-energy models for silicon and germanium. |
| Q44991059 | Two-phase simulation of the crystalline silicon melting line at pressures from -1 to 3 GPa. |
| Q36280338 | Ultra-low Thermal Conductivity in Si/Ge Hierarchical Superlattice Nanowire |
| Q38989702 | Unraveling the 3D Atomic Structure of a Suspended Graphene/hBN van der Waals Heterostructure |
| Q53073427 | Vibration of carbon nanotubes with defects: order reduction methods. |
| Q52933721 | Water formation on Pt and Pt-based alloys: a theoretical description of a catalytic reaction. |
| Q38978748 | Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis |