| 1 | Energetics and Diffusion Kinetics of Point Defects in Cr2O3 from First-Principles | 2.3 | 6 | Citations (PDF) |
| 2 | Solvent Medium-Induced Changes to Internal Pressure in the Layered Host VOPO<sub>4</sub>·2H<sub>2</sub>O and the Influence on Intercalation Reactions | 11.7 | 2 | Citations (PDF) |
| 3 | Impact of position and density of nanoscale voids on fracture initiation in iron from phase field fracture simulation | 2.8 | 5 | Citations (PDF) |
| 4 | Molecular-Scale Evaluation of Technetium Retention by Functionalized Organoclays | 1.8 | 0 | Citations (PDF) |
| 5 | Binding of radionuclides and surrogate to 18-crown-6 ether by density functional theory | 3.6 | 1 | Citations (PDF) |
| 6 | Phase-field model of char oxidation in ablative thermal protection system materials | 2.6 | 11 | Citations (PDF) |
| 7 | Effects of misfit dislocations and dislocation mobility on thermal boundary resistance of PbTe/PbSe interfaces | 2.6 | 7 | Citations (PDF) |
| 8 | Microstructure, adsorption site energetics, and formation enthalpy control for FAU-Zeolite Cs+ exchange | 3.6 | 10 | Citations (PDF) |
| 9 | Friends or Foes: Fundamental Principles of Th-Organic Scaffold Chemistry Using Zr-Analogs as a Guide | 11.7 | 21 | Citations (PDF) |
| 10 | Incorporating solvent effects in DFT: insights from cation exchange in faujasites | 2.0 | 4 | Citations (PDF) |
| 11 | Preferential interlayer adsorption sites in phyllosilicate clay edge models by molecular dynamics simulation | 3.7 | 4 | Citations (PDF) |
| 12 | Intercalation of ferrocene into vanadyl phosphate by density functional theory | 6.7 | 3 | Citations (PDF) |
| 13 | Incorporation of Alkali Ions into Hydrated Copper Hexacyanoferrate by Density Functional Theory Calculations | 4.6 | 1 | Citations (PDF) |
| 14 | Diffusion of ferrocene through vanadyl phosphate by density functional theory | 2.0 | 1 | Citations (PDF) |
| 15 | Solar Thermochemical Redox Cycling Using Ga- and Al-Doped LSM Perovskites for Renewable Hydrogen Production | 2.3 | 4 | Citations (PDF) |
| 16 | Organometallic functionalized clays for technetium immobilization | 3.7 | 4 | Citations (PDF) |
| 17 | A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure | 2.6 | 4 | Citations (PDF) |
| 18 | f‐block MOFs: A Pathway to Heterometallic Transuranics | 0.9 | 1 | Citations (PDF) |
| 19 | f‐block MOFs: A Pathway to Heterometallic Transuranics | 11.6 | 30 | Citations (PDF) |
| 20 | Bioconjugation of COL1 protein on liquid-like solid surfaces to study tumor invasion dynamics | 1.1 | 11 | Citations (PDF) |
| 21 | Energetics and diffusion kinetics of point defects in MnCr2O4 spinel from first principles | 4.2 | 9 | Citations (PDF) |
| 22 | Migration velocities of intergranular He gas bubbles under thermal gradients in Fe by phase-field modeling | 2.5 | 5 | Citations (PDF) |
| 23 | Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory | 2.6 | 2 | Citations (PDF) |
| 24 | Dislocation formation in the heteroepitaxial growth of PbSe/PbTe systems | 7.6 | 10 | Citations (PDF) |
| 25 | Bioconjugated liquid-like solid enhances characterization of solid tumor - chimeric antigen receptor T cell interactions | 6.7 | 12 | Citations (PDF) |
| 26 | Surface reconstruction and cleavage of phyllosilicate clay edge by density functional theory | 3.7 | 4 | Citations (PDF) |
| 27 | Leaching model of radionuclides in metal-organic framework particles | 2.6 | 3 | Citations (PDF) |
| 28 | Phase-field modeling of carbon fiber oxidation coupled with heat conduction | 2.6 | 11 | Citations (PDF) |
| 29 | Molecular dynamics simulation of the shock response of materials: A tutorial | 1.6 | 90 | Citations (PDF) |
| 30 | The effect of stress on the migration of He gas bubbles under a thermal gradient in Fe by phase-field modeling | 2.6 | 9 | Citations (PDF) |
| 31 | Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks | 7.6 | 10 | Citations (PDF) |
| 32 | Generation and characterization of an improved carbon fiber model by molecular dynamics | 8.6 | 38 | Citations (PDF) |
| 33 | The influence of alloying on the stacking fault energy of gold from density functional theory calculations | 2.6 | 29 | Citations (PDF) |
| 34 | Heterometallic Actinide‐Containing Photoresponsive Metal‐Organic Frameworks: Dynamic and Static Tuning of Electronic Properties | 11.6 | 78 | Citations (PDF) |
| 35 | Heterometallic Actinide‐Containing Photoresponsive Metal‐Organic Frameworks: Dynamic and Static Tuning of Electronic Properties | 0.9 | 10 | Citations (PDF) |
| 36 | Lattice stability and point defect energetics of TiSi2 and TiGe2 allotropes from first-principles calculations | 1.6 | 9 | Citations (PDF) |
| 37 | Frontispiz: Heterometallic Actinide‐Containing Photoresponsive Metal‐Organic Frameworks: Dynamic and Static Tuning of Electronic Properties | 0.9 | 0 | Citations (PDF) |
| 38 | Thermal conductivity of the n = 1–5 and 10 members of the (SrTiO3)nSrO Ruddlesden–Popper superlattices | 2.3 | 14 | Citations (PDF) |
| 39 | Effect of the initial temperature on the shock response of Cu50Zr50 bulk metallic glass by molecular dynamics simulation | 1.6 | 20 | Citations (PDF) |
| 40 | High-temperature oxidation of carbon fiber and char by molecular dynamics simulation | 8.6 | 43 | Citations (PDF) |
| 41 | Study of Incorporating Cesium into Copper Hexacyanoferrate by Density Functional Theory Calculations | 2.3 | 15 | Citations (PDF) |
| 42 | Nanoindentation of ZrH2 by molecular dynamics simulation | 2.5 | 9 | Citations (PDF) |
| 43 | Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory | 2.6 | 39 | Citations (PDF) |
| 44 | Heterometallic multinuclear nodes directing MOF electronic behavior | 5.3 | 27 | Citations (PDF) |
| 45 | Complex modeling for the quantification of nanoscale disorder using genetic algorithms, density functional theory and line-profile analysis | 1.7 | 2 | Citations (PDF) |
| 46 | Stability of epitaxial pseudocubic group IV-V semiconductors | 1.0 | 1 | Citations (PDF) |
| 47 | Sequestration of Radionuclides in Metal–Organic Frameworks from Density Functional Theory Calculations | 2.3 | 14 | Citations (PDF) |
| 48 | Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations | 4.9 | 17 | Citations (PDF) |
| 49 | Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal–Organic Frameworks with “Structural Memory” | 11.7 | 96 | Citations (PDF) |
| 50 | Void collapse and subsequent spallation in Cu50Zr50 metallic glass under shock loading by molecular dynamics simulations | 1.6 | 22 | Citations (PDF) |
| 51 | The Conundrum of Relaxation Volumes in First-Principles Calculations of Charged Defects in UO2 | 1.6 | 17 | Citations (PDF) |
| 52 | Lattice thermal conductivity of quartz at high pressure and temperature from the Boltzmann transport equation | 1.6 | 7 | Citations (PDF) |
| 53 | Dynamics of graphene/Al interfaces using COMB3 potentials | 1.8 | 12 | Citations (PDF) |
| 54 | Overcoming the Interfacial Lattice Mismatch: Geometry Control of Gold–Nickel Bimetallic Heteronanostructures | 1.9 | 20 | Citations (PDF) |
| 55 | Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad | 2.6 | 29 | Citations (PDF) |
| 56 | Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces | 0.8 | 12 | Citations (PDF) |
| 57 | Effects of grain boundaries on irradiation-induced defects in tungsten by molecular dynamics simulations | 2.1 | 11 | Citations (PDF) |
| 58 | The evolution of interaction between grain boundary and irradiation-induced point defects: Symmetric tilt GB in tungsten | 2.5 | 34 | Citations (PDF) |
| 59 | Galvanic Replacement-Driven Transformations of Atomically Intermixed Bimetallic Colloidal Nanocrystals: Effects of Compositional Stoichiometry and Structural Ordering | 3.0 | 26 | Citations (PDF) |
| 60 | Thickness-dependent stabilization of tetragonal ZrO2 in oxidized zirconium | 4.3 | 19 | Citations (PDF) |
| 61 | Entropy contributions to phase stability in binary random solid solutions | 8.0 | 107 | Citations (PDF) |
| 62 | Atomic-level deformation of CuxZr100-x metallic glasses under shock loading | 1.6 | 24 | Citations (PDF) |
| 63 | Candidate replacements for lead in CH3NH3PbI3 from first principles calculations | 2.6 | 8 | Citations (PDF) |
| 64 | Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation | 2.5 | 20 | Citations (PDF) |
| 65 | Adhesion and diffusion at TiN/TiO2 interfaces: A first principles study | 2.6 | 20 | Citations (PDF) |
| 66 | Mechanistic materials modeling for nuclear fuel performance | 1.9 | 77 | Citations (PDF) |
| 67 | Graphene–Titanium Interfaces from Molecular Dynamics Simulations | 5.5 | 52 | Citations (PDF) |
| 68 | Metric for strong intrinsic fourth-order phonon anharmonicity | 2.4 | 59 | Citations (PDF) |
| 69 | A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules | 2.6 | 12 | Citations (PDF) |
| 70 | Shock compression of Cu
x
Zr100−x
metallic glasses from molecular dynamics simulations | 2.8 | 30 | Citations (PDF) |
| 71 | Depinning of the ferroelectric domain wall in congruent LiNbO3 | 2.3 | 15 | Citations (PDF) |
| 72 | Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations | 2.3 | 33 | Citations (PDF) |
| 73 | Homogeneous hydride formation path in α-Zr: Molecular dynamics simulations with the charge-optimized many-body potential | 7.6 | 60 | Citations (PDF) |
| 74 | Effect of Surface Chemistry on Water Interaction with Cu(111) | 3.0 | 19 | Citations (PDF) |
| 75 | Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials | 2.6 | 31 | Citations (PDF) |
| 76 | Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation | 2.5 | 19 | Citations (PDF) |
| 77 | Potential Optimization Software for Materials (POSMat) | 2.8 | 14 | Citations (PDF) |
| 78 | Nanoindentation of gold and gold alloys by molecular dynamics simulation | 5.4 | 71 | Citations (PDF) |
| 79 | Anharmonic properties inMg2X(X=C,Si,Ge,Sn,Pb)from first-principles calculations | 2.4 | 22 | Citations (PDF) |
| 80 | Computational discovery of lanthanide doped and Co-doped Y3Al5O12 for optoelectronic applications | 2.3 | 15 | Citations (PDF) |
| 81 | Phonon Transport Simulator (PhonTS) | 2.8 | 72 | Citations (PDF) |
| 82 | Charge optimized many-body potential for aluminum | 1.6 | 9 | Citations (PDF) |
| 83 | An ab initio investigation of the effect of alloying elements on the elastic properties and magnetic behavior of Ni3Al | 2.6 | 36 | Citations (PDF) |
| 84 | Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases | 1.6 | 9 | Citations (PDF) |
| 85 | Charge optimized many-body (COMB) potential for Al2O3materials, interfaces, and nanostructures | 1.6 | 25 | Citations (PDF) |
| 86 | Effect of Temperature on the Friction and Wear of PTFE by Atomic-Level Simulation | 2.4 | 50 | Citations (PDF) |
| 87 | Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide | 2.4 | 37 | Citations (PDF) |
| 88 | Deformation processes in polycrystalline Zr by molecular dynamics simulations | 2.5 | 31 | Citations (PDF) |
| 89 | Nanoindentation of Zr by molecular dynamics simulation | 2.5 | 36 | Citations (PDF) |
| 90 | Anisotropy in oxidation of zirconium surfaces from density functional theory calculations | 2.6 | 22 | Citations (PDF) |
| 91 | Role of cyberinfrastructure in educating the next generation of computational materials scientists | 1.5 | 0 | Citations (PDF) |
| 92 | Thermal Conductivity in Nanocrystalline Ceria Thin Films | 3.1 | 71 | Citations (PDF) |
| 93 | Nanoscale thermal transport. II. 2003–2012 | 6.8 | 1,640 | Citations (PDF) |
| 94 | Cu cluster deposition on ZnO101¯0: Morphology and growth mode predicted from molecular dynamics simulations | 1.5 | 19 | Citations (PDF) |
| 95 | A Mechanism for TiO2 Formation on Stepped TiN(001) from First-Principles Calculations | 2.3 | 10 | Citations (PDF) |
| 96 | Phonon density of states and anharmonicity ofUO2 | 2.4 | 54 | Citations (PDF) |
| 97 | A charge optimized many-body (comb) potential for titanium and titania | 1.6 | 22 | Citations (PDF) |
| 98 | Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation | 2.5 | 12 | Citations (PDF) |
| 99 | Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials | 2.5 | 38 | Citations (PDF) |
| 100 | Effects of Atomic-Level Disorder at Solid Interfaces | 3.5 | 6 | Citations (PDF) |
| 101 | Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials | 15.1 | 275 | Citations (PDF) |
| 102 | Atomistic structure of (Ba,Sr)TiO3: Comparing molecular-dynamics simulations with structural measurements | 2.3 | 8 | Citations (PDF) |
| 103 | Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective | 8.3 | 117 | Citations (PDF) |
| 104 | Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles study | 1.5 | 11 | Citations (PDF) |
| 105 | Fitting empirical potentials: Challenges and methodologies | 8.7 | 56 | Citations (PDF) |
| 106 | NSF cyberinfrastructures: A new paradigm for advancing materials simulation | 8.7 | 35 | Citations (PDF) |
| 107 | Phonon-mediated thermal transport: Confronting theory and microscopic simulation with experiment | 8.7 | 28 | Citations (PDF) |
| 108 | Charge-optimized many-body (COMB) potential for zirconium | 2.5 | 28 | Citations (PDF) |
| 109 | Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2 | 2.6 | 10 | Citations (PDF) |
| 110 | Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity ofUO2by Neutron Scattering and Theory | 5.8 | 148 | Citations (PDF) |
| 111 | Segregation of ruthenium to edge dislocations in uranium dioxide | 2.5 | 9 | Citations (PDF) |
| 112 | Reactive Potentials for Advanced Atomistic Simulations | 8.3 | 208 | Citations (PDF) |
| 113 | A charge-optimized many-body potential for the U–UO2–O2system | 1.6 | 21 | Citations (PDF) |
| 114 | Band gap and structure of single crystal BiI3: Resolving discrepancies in literature | 1.6 | 145 | Citations (PDF) |
| 115 | Thermal conductivity of argon at high pressure from first principles calculations | 1.6 | 17 | Citations (PDF) |
| 116 | Local probing of the interaction between intrinsic defects and ferroelectric domain walls in lithium niobate | 2.3 | 17 | Citations (PDF) |
| 117 | The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary | 1.6 | 28 | Citations (PDF) |
| 118 | Low thermal conductivity oxides | 3.5 | 364 | Citations (PDF) |
| 119 | Variable charge many-body interatomic potentials | 3.5 | 65 | Citations (PDF) |
| 120 | Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions | 1.8 | 102 | Citations (PDF) |
| 121 | Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials | 1.5 | 27 | Citations (PDF) |
| 122 | Critical assessment of UO2 classical potentials for thermal conductivity calculations | 2.8 | 51 | Citations (PDF) |
| 123 | Molecular dynamics investigation of the lubrication mechanism of carbon nano-onions | 2.6 | 50 | Citations (PDF) |
| 124 | Critical assessment of classical potentials for MgSiO3 perovskite with application to thermal conductivity calculations | 1.3 | 12 | Citations (PDF) |
| 125 | Solubility and clustering of ruthenium fission products in uranium dioxide as determined by density functional theory | 2.4 | 19 | Citations (PDF) |
| 126 | Classical interatomic potential for orthorhombic uranium | 1.6 | 23 | Citations (PDF) |
| 127 | Data-Driven Model for Estimation of Friction Coefficient Via Informatics Methods | 2.4 | 36 | Citations (PDF) |
| 128 | Atomistic study of grain boundary sink strength under prolonged electron irradiation | 2.5 | 45 | Citations (PDF) |
| 129 | A computational study of SrTiO 3 thin film deposition: Morphology and growth modes | 1.9 | 2 | Citations (PDF) |
| 130 | Effect of Fluorocarbon Molecules Confined between Sliding Self-Mated PTFE Surfaces | 3.0 | 9 | Citations (PDF) |
| 131 | Energetics of Oxidation in MoS2Nanoparticles by Density Functional Theory | 2.3 | 61 | Citations (PDF) |
| 132 | Molecular dynamics study of the adhesion of Cu/SiO2interfaces using a variable-charge interatomic potential | 2.4 | 55 | Citations (PDF) |
| 133 | Stoichiometry of theLaFeO3(010) surface determined from first-principles and thermodynamic calculations | 2.4 | 33 | Citations (PDF) |
| 134 | Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials | 2.4 | 71 | Citations (PDF) |
| 135 | A Cellular Automaton Approach to the Simulation of Active Self-Assembly of Kinesin-Powered Molecular Shuttles | 0.1 | 7 | Citations (PDF) |
| 136 | Microtubule nanospool formation by active self-assembly is not initiated by thermal activation | 1.9 | 33 | Citations (PDF) |
| 137 | Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations | 3.1 | 103 | Citations (PDF) |
| 138 | Stabilization Mechanisms of LaFeO
3
(010) Surfaces Determined with First Principles Calculations | 3.1 | 20 | Citations (PDF) |
| 139 | Phonon‐Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics‐Based Methods | 3.1 | 28 | Citations (PDF) |
| 140 | Influence of the Molecular Level Structure of Polyethylene and Polytetrafluoroethylene on Their Tribological Response | 2.4 | 28 | Citations (PDF) |
| 141 | Thermal conductivity of UO2 fuel: Predicting fuel performance from simulation | 1.4 | 14 | Citations (PDF) |
| 142 | Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations | 2.0 | 2 | Citations (PDF) |
| 143 | Structure and energetics of 180° domain walls in PbTiO3by density functional theory | 1.6 | 57 | Citations (PDF) |
| 144 | Shape of ferroelectric domains in LiNbO3 and LiTaO3 from defect/domain-wall interactions | 2.3 | 23 | Citations (PDF) |
| 145 | Design of Low Wear Polymer Composites | 2.4 | 9 | Citations (PDF) |
| 146 | Interactions of Defects and Domain Walls in LiNbO3– Insights from Simulations | 0.3 | 5 | Citations (PDF) |
| 147 | Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation | 2.2 | 35 | Citations (PDF) |
| 148 | Anisotropic thermal properties in orthorhombic perovskites | 2.8 | 16 | Citations (PDF) |
| 149 | A critical assessment of interatomic potentials for ceria with application to its elastic properties | 2.6 | 43 | Citations (PDF) |
| 150 | Preface to Special Topic: Selected Papers from the Fourth International Conference on Multiscale Materials Modeling, Tallahassee, Florida, USA, 2008 | 1.6 | 0 | Citations (PDF) |
| 151 | Structure and energetics of ferroelectric domain walls inLiNbO3from atomic-level simulations | 2.4 | 54 | Citations (PDF) |
| 152 | Zhaoet al.Reply: | 5.8 | 2 | Citations (PDF) |
| 153 | Molecular dynamics simulations of SrTiO3thin-film growth from cluster deposition | 1.6 | 4 | Citations (PDF) |
| 154 | Evaluation of computational techniques for solving the Boltzmann transport equation for lattice thermal conductivity calculations | 2.4 | 77 | Citations (PDF) |
| 155 | Charge-optimized many-body potential for the hafnium/hafnium oxide system | 2.4 | 148 | Citations (PDF) |
| 156 | Second-generation charge-optimized many-body potential forSi/SiO2and amorphous silica | 2.4 | 98 | Citations (PDF) |
| 157 | Structure and diffusion of intrinsic defect complexes in LiNbO3from density functional theory calculations | 1.6 | 49 | Citations (PDF) |
| 158 | Stability and charge transfer levels of extrinsic defects inLiNbO3 | 2.4 | 46 | Citations (PDF) |
| 159 | Effect of inversion on thermoelastic and thermal transport properties of MgAl2O4 spinel by atomistic simulation | 2.8 | 36 | Citations (PDF) |
| 160 | Structure and energetics of Er defects inLiNbO3from first-principles and thermodynamic calculations | 2.4 | 38 | Citations (PDF) |
| 161 | Transition from Thermal to Athermal Friction under Cryogenic Conditions | 5.8 | 95 | Citations (PDF) |
| 162 | Kinetically evolving irradiation-induced point defect clusters inUO2by molecular dynamics simulation | 2.4 | 45 | Citations (PDF) |
| 163 | Mixed Bloch-Néel-Ising character of180°ferroelectric domain walls | 2.4 | 163 | Citations (PDF) |
| 164 | Crossover in thermal transport properties of natural, perovskite-structured superlattices | 2.3 | 45 | Citations (PDF) |
| 165 | Thermal transport in polyethylene and at polyethylene–diamond interfaces investigated using molecular dynamics simulation | 1.6 | 47 | Citations (PDF) |
| 166 | The effect of normal load on polytetrafluoroethylene tribology | 1.6 | 32 | Citations (PDF) |
| 167 | Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation | 4.3 | 26 | Citations (PDF) |
| 168 | Morphology and growth modes of metal-oxides deposited on SrTiO3 | 1.5 | 14 | Citations (PDF) |
| 169 | Thermal Transport in Off‐Stoichiometric Uranium Dioxide by Atomic Level Simulation | 3.1 | 48 | Citations (PDF) |
| 170 | Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations | 2.5 | 140 | Citations (PDF) |
| 171 | Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis | 2.4 | 21 | Citations (PDF) |
| 172 | Parametrization of a reactive many-body potential for Mo–S systems | 2.4 | 304 | Citations (PDF) |
| 173 | Grain-boundary source/sink behavior for point defects: An atomistic simulation study | 0.6 | 29 | Citations (PDF) |
| 174 | Effect of simulation conditions on friction in polytetrafluoroethylene (PTFE) | 1.4 | 17 | Citations (PDF) |
| 175 | Thermal transport properties of uranium dioxide by molecular dynamics simulations | 2.5 | 96 | Citations (PDF) |
| 176 | Vacancy‐Ordered Structure of Cubic Bismuth Oxide from Simulation and Crystallographic Analysis | 3.1 | 56 | Citations (PDF) |
| 177 | Stability of intrinsic defects and defect clusters inLiNbO3from density functional theory calculations | 2.4 | 121 | Citations (PDF) |
| 178 | Coupling of surface relaxation and polarization in PbTiO3from atomistic simulation | 1.6 | 13 | Citations (PDF) |
| 179 | First-principles determination of static potential energy surfaces for atomic friction inMoS2andMoO3 | 2.4 | 115 | Citations (PDF) |
| 180 | Effect of the sliding orientation on the tribological properties of polyethylene in molecular dynamics simulations | 1.6 | 37 | Citations (PDF) |
| 181 | Thermal conductance across grain boundaries in diamond from molecular dynamics simulation | 1.6 | 52 | Citations (PDF) |
| 182 | Sliding orientation effects on the tribological properties of polytetrafluoroethylene | 1.6 | 62 | Citations (PDF) |
| 183 | Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs | 2.4 | 10 | Citations (PDF) |
| 184 | Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities | 8.3 | 33 | Citations (PDF) |
| 185 | Charge optimized many-body potential for theSi∕SiO2system | 2.4 | 183 | Citations (PDF) |
| 186 | Thermal transport and grain boundary conductance in ultrananocrystalline diamond thin films | 1.6 | 156 | Citations (PDF) |
| 187 | Vibrations and thermal transport in nanocrystalline silicon | 2.4 | 120 | Citations (PDF) |
| 188 | Crossover in thermal transport mechanism in nanocrystalline silicon | 2.3 | 9 | Citations (PDF) |
| 189 | Interfacial phonon scattering in semiconductor nanowires by molecular-dynamics simulation | 1.6 | 30 | Citations (PDF) |
| 190 | Interfacial thermal conductivity: Insights from atomic level simulation | 2.8 | 21 | Citations (PDF) |
| 191 | Order-disorder behavior in KNbO3 and KNbO3/KTaO3 solid solutions and superlattices by molecular-dynamics simulation | 2.8 | 15 | Citations (PDF) |
| 192 | Introduction to thermal transport | 12.6 | 22 | Citations (PDF) |
| 193 | Thermal barrier coating materials | 12.6 | 1,069 | Citations (PDF) |
| 194 | Ferroelectric properties of BaxSr1 xTiO3solid solutions obtained by molecular dynamics simulation | 1.6 | 88 | Citations (PDF) |
| 195 | Optimum pyrochlore compositions for low thermal conductivity | 1.6 | 152 | Citations (PDF) |
| 196 | Nanoscale thermal transport | 1.6 | 2,864 | Citations (PDF) |
| 197 | Linking atomistic and mesoscale simulations of nanocrystalline materials: quantitative validation for the case of grain growth | 0.8 | 14 | Citations (PDF) |
| 198 | Comparison of atomic-level simulation methods for computing thermal conductivity | 2.4 | 1,509 | Citations (PDF) |
| 199 | Scaling Behavior of Grain-Rotation-Induced Grain Growth | 5.8 | 202 | Citations (PDF) |
| 200 | Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation | 23.7 | 960 | Citations (PDF) |
| 201 | Mechanism of Thermal Transport in Zirconia and Yttria‐Stabilized Zirconia by Molecular‐Dynamics Simulation | 3.1 | 158 | Citations (PDF) |
| 202 | Atomic-level simulation of ferroelectricity in perovskttes | 0.4 | 0 | Citations (PDF) |
| 203 | Long-ranged ferroelectric interactions in perovskite superlattices | 2.4 | 74 | Citations (PDF) |
| 204 | Mechanism of the Cubic‐to‐Tetragonal Phase Transition in Zirconia and Yttria‐Stabilized Zirconia by Molecular‐Dynamics Simulation | 3.1 | 161 | Citations (PDF) |
| 205 | Title is missing! | 1.3 | 25 | Citations (PDF) |
| 206 | Correlation between atomic structure and localized gap states in silicon grain boundaries | 2.4 | 39 | Citations (PDF) |
| 207 | Atomistic Simulations of Materials Fracture and the Link between Atomic and Continuum Length Scales | 3.1 | 78 | Citations (PDF) |
| 208 | Atomic-Scale Mechanism of Crack-Tip Plasticity: Dislocation Nucleation and Crack-Tip Shielding | 5.8 | 116 | Citations (PDF) |
| 209 | On the Thermodynamic Stability of Amorphous Intergranular Films in Covalent Materials | 3.1 | 76 | Citations (PDF) |
| 210 | Grain Boundaries in Silicon from Zero Temperature through Melting | 3.1 | 14 | Citations (PDF) |
| 211 | LaMnO3 Dopants for Efficient Thermochemical Water Splitting Identified by Density Functional Theory Calculations | 2.3 | 13 | Citations (PDF) |
| 212 | Energetics and kinetics of alkali ion exchange in analcime | 2.0 | 0 | Citations (PDF) |
| 213 | Solvent Control Over Mechanistic Pathways of Ferrocene Intercalation in the Layered Host VOPO
4
·2H
2
O | 4.6 | 0 | Citations (PDF) |
| 214 | Effect of misfit and threading dislocations on surface energies of PbTe-PbSe interfaces | 4.3 | 1 | Citations (PDF) |
| 215 | Predicting Short-Range Order in Disordered Rocksalt Li-Oxide Cathode Materials with Density Functional Theory and Crystal Graph Neural Networks | 3.9 | 2 | Citations (PDF) |
| 216 | Cascade-informed accelerated simulation of complex defect structures in irradiated aluminum using iterative kinetic approach | 1.8 | 0 | Citations (PDF) |
| 217 | Machine-learned interatomic potential for predictive simulation of
Mo
S
2
epitaxy | 1.8 | 2 | Citations (PDF) |
