Atomic-scale insights into material properties and design |
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Ceramic-metal interface structures and their relationship to atomic- and meso-scale properties |
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Localization and quantization in covalently bonded carbon nanotube junctions |
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Lubrication mechanisms of hollow-core inorganic fullerene-like nanoparticles: coupling experimental and computational works |
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Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design |
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Material design and discovery with computational materials science |
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Mechanisms of Ion-Beam Modification of Terthiophene Oligomers from Atomistic Simulations |
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Mechanistic Studies of Surface Polymerization by Ion-Assisted Deposition |
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Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations |
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Modification of poly(methyl methacrylate) by keV Ar deposition |
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Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1 ¯ 0) using charge optimized many body potentials |
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Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks |
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Morphology and growth modes of metal-oxides deposited on SrTiO3 |
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MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems |
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Multi-Step Topochemical Pathway to Metastable Mo2AlB2 and Related Two-Dimensional Nanosheet Heterostructures |
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Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
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Multiscale computational understanding and growth of 2D materials: a review |
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Multiscale-failure criteria of carbon nanotube systems under biaxial tension–torsion |
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Nanoindentation of surfactant aggregates |
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Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations |
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Nanostructure of Fluorocarbon Films Deposited on Polystyrene from Hyperthermal C 3 F 5 + Ions |
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NSF cyberinfrastructures: A new paradigm for advancing materials simulation |
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Optimized utilization of COMB3 reactive potentials in LAMMPS |
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Parametrization of a reactive many-body potential for Mo–S systems |
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Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution |
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Predicting the Electrochemical Synthesis of 2D Materials from First Principles |
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Predictions of a spiral diffusion path for nonspherical organic molecules in carbon nanotubes. |
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Primary Radiation Defect Production in Polyethylene and Cellulose |
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Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide |
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Publisher's Note: Mixed Bloch-Néel-Ising character of 180 ° ferroelectric domain walls [Phys. Rev. B 80 , 060102 (2009)] |
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Publisher's Note: Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica [Phys. Rev. B 82 , 235302 (2010)] |
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Quantifying multipoint ordering in alloys |
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A reactive empirical bond order |
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Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations |
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The role of charge and ionic radius on fission product segregation to a model UO 2 grain boundary |
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Role of cyberinfrastructure in educating the next generation of computational materials scientists |
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Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2 |
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Segregation of ruthenium to edge dislocations in uranium dioxide |
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Separation of Organic Molecular Mixtures in Carbon Nanotubes and Bundles: Molecular Dynamics Simulations |
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Single-Step Direct Laser Writing of Multimetal Oxygen Evolution Catalysts from Liquid Precursors |
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Sixty years of diversity |
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Sliding orientation effects on the tribological properties of polytetrafluoroethylene |
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Solubility and clustering of ruthenium fission products in uranium dioxide as determined by density functional theory |
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Sorption of Butane on Carbon Multiwall Nanotubes at Room Temperature |
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Stability and charge transfer levels of extrinsic defects in LiNbO 3 |
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Stability of intrinsic defects and defect clusters in Li Nb O 3 from density functional theory calculations |
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Stabilization Mechanisms of LaFeO3 (010) Surfaces Determined with First Principles Calculations |
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Structural effects on mechanical response of MoS 2 nanostructures during compression |
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Structure and energetics of 180° domain walls in PbTiO3 by density functional theory |
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Structure and energetics of Er defects in LiNbO 3 from first-principles and thermodynamic calculations |
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The structure of graphene on graphene/C60/Cu interfaces: a molecular dynamics study |
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Study of angular influence of C3H5+ ion deposition on polystyrene surfaces using molecular dynamics simulations |
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Superconductivity enhancement in phase-engineered molybdenum carbide/disulfide vertical heterostructures |
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Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles study |
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Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations |
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Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design |
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Tensile mechanical behavior of hollow and filled carbon nanotubes under tension or combined tension-torsion |
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Thermal transport properties of uranium dioxide by molecular dynamics simulations |
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Thermodynamics of fission products in UO(2 ± x) |
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Thin-film nucleation through molecular cluster beam deposition: Comparison of tight-binding and many-body empirical potential molecular dynamics simulations |
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Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials. |
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A torsional parametric oscillator based on carbon nanotubes |
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Transformation of 2D group-III selenides to ultra-thin nitrides: enabling epitaxy on amorphous substrates |
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Transition from Thermal to Athermal Friction under Cryogenic Conditions |
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Tribological properties of carbon nanotube bundles predicted from atomistic simulations |
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Tuning the torsional properties of carbon nanotube systems with axial prestress |
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Unique buckling responses of multi-walled carbon nanotubes incorporated as torsion springs |
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Vacancy-Ordered Structure of Cubic Bismuth Oxide from Simulation and Crystallographic Analysis |
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Variable charge reactive potential for hydrocarbons to simulate organic-copper interactions |
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