Rajiv K. Kalia
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Physics
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(Suggest an Edit or Addition)Rajiv K. Kalia's Published Works
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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Condensed Matter Theories (1988) (328)
- DYNAMICS OF OXIDATION OF ALUMINUM NANOCLUSTERS USING VARIABLE CHARGE MOLECULAR-DYNAMICS SIMULATIONS ON PARALLEL COMPUTERS (1999) (290)
- Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide (2007) (257)
- Universal behavior of exchange-correlation energy in electron-hole liquid (1982) (174)
- ATOMISTIC ASPECTS OF CRACK PROPAGATION IN BRITTLE MATERIALS: Multimillion Atom Molecular Dynamics Simulations (2002) (171)
- Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism (2017) (145)
- Condensed Matter Theories: Volume 2 (1988) (144)
- Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers (2001) (143)
- Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina (2008) (138)
- Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. (2007) (116)
- Crack Front Propagation and Fracture in a Graphite Sheet: A Molecular-Dynamics Study on Parallel Computers (1997) (114)
- Direct atomistic simulation of quartz crystal oscillators: Bulk properties and nanoscale devices (1997) (111)
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms (2001) (109)
- Multiscale simulation of nanosystems (2001) (102)
- Brittle dynamic fracture of crystalline cubic silicon carbide "3C-SiC… via molecular dynamics simulation (2005) (92)
- A Divide-and-Conquer/Cellular-Decomposition Framework for Million-to-Billion Atom Simulations of Chemical Reactions (2007) (91)
- Active learning for accelerated design of layered materials (2018) (87)
- Phonons in graphitic tubules: A tight‐binding molecular dynamics study (1994) (86)
- Oxidation of aluminum nanoclusters (2005) (85)
- Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers. (2010) (79)
- Coupling length scales for multiscale atomistics-continuum simulations: atomistically induced stress distributions in Si/Si3N4 nanopixels. (2001) (79)
- Computational and mathematical models of microstructural evolution (1998) (76)
- A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations (2008) (75)
- Multiresolution molecular dynamics algorithm for realistic materials modeling on parallel computers (1994) (72)
- Nanoindentation-induced amorphization in silicon carbide (2004) (70)
- Tellurene Photodetector with High Gain and Wide Bandwidth. (2019) (70)
- Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites. (2018) (69)
- Nanoindentation of silicon nitride: A multimillion-atom molecular dynamics study (2003) (69)
- Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals (2005) (67)
- Structural and dynamical correlations in Ag2Se: A molecular dynamics study of superionic and molten phases (1988) (66)
- Cholesterol translocation in a phospholipid membrane. (2013) (65)
- First sharp diffraction peak and intermediate-range order in amorphous silica: finite-size effects in molecular dynamics simulations (1994) (65)
- Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory (2005) (65)
- Short- and intermediate-range structural correlations in amorphous silicon carbide: a molecular dynamics study (2004) (65)
- Role of Ultrafine Microstructures in Dynamic Fracture in Nanophase Silicon Nitride (1997) (64)
- Reactive nanojets: Nanostructure-enhanced chemical reactions in a defected energetic crystal (2007) (64)
- Structure and dynamics of shock-induced nanobubble collapse in water. (2010) (64)
- Embrittlement of metal by solute segregation-induced amorphization. (2010) (63)
- Coupling Length Scales for Multiscale Atomistics-Continuum Simulations (2001) (62)
- Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications (2008) (62)
- Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure (2004) (62)
- Electronic processes in fast thermite chemical reactions: a first-principles molecular dynamics study. (2008) (62)
- Shock-induced structural phase transition, plasticity, and brittle cracks in aluminum nitride ceramic. (2006) (62)
- Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2 (1999) (61)
- Interfacial colloidal crystals and melting transition (1981) (61)
- Atomistic mechanisms of amorphization during nanoindentation of SiC: A molecular dynamics study (2005) (60)
- Structural correlations and mechanical behavior in nanophase silica glasses (1999) (59)
- Multimillion-atom nanoindentation simulation of crystalline silicon carbide: Orientation dependence and anisotropic pileup (2007) (59)
- Interaction of voids and nanoductility in silica glass. (2007) (58)
- Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride (2011) (57)
- Computer-aided design of high-temperature materials (1999) (57)
- Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics. (2006) (56)
- Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids (2002) (56)
- Morphology of pores and interfaces and mechanical behavior of nanocluster-assembled silicon nitride ceramic (1997) (55)
- A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations. (2014) (53)
- Polytypism in ultrathin tellurium (2018) (53)
- A Multilevel Parallelization Framework for High-Order Stencil Computations (2009) (53)
- Atomistic damage mechanisms during hypervelocity projectile impact on AlN: A large-scale parallel molecular dynamics simulation study (2008) (53)
- Size effect on the oxidation of aluminum nanoparticle: Multimillion-atom reactive molecular dynamics simulations (2013) (52)
- Scalable Atomistic Simulation Algorithms for Materials Research (2001) (52)
- Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers. (2004) (52)
- De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers (2008) (51)
- Scalable and portable implementation of the fast multipole method on parallel computers (2003) (49)
- Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride: A multimillion atom molecular dynamics study (2000) (48)
- Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces. (2017) (48)
- Shock loading on AlN ceramics: A large scale molecular dynamics study (2013) (48)
- Nanobubble collapse on a silica surface in water: billion-atom reactive molecular dynamics simulations. (2013) (47)
- Environmental effects of H2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study (2004) (46)
- Parallel multiple-time-step molecular dynamics with three-body interaction (1993) (46)
- Melting of a two-dimensional electron lattice (1981) (45)
- Early stages of sintering of silicon nitride nanoclusters: a molecular-dynamics study on parallel machines (1996) (45)
- Deformation mechanisms and damage in α-alumina under hypervelocity impact loading (2008) (45)
- A unified study of crack propagation in amorphous silica: Using experiments and simulations (2007) (44)
- Scalable I/O of large-scale molecular dynamics simulations: A data-compression algorithm (2000) (43)
- High-order stencil computations on multicore clusters (2009) (43)
- Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions. (2010) (43)
- Grain Boundaries in Gallium Arsenide Nanocrystals Under Pressure (2001) (43)
- Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy. (2018) (42)
- Ultrafast non-radiative dynamics of atomically thin MoSe2 (2017) (42)
- A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh- Temperature (2006) (42)
- Sintering, structure, and mechanical properties of nanophase SiC: A molecular-dynamics and neutron scattering study (2000) (40)
- The nature of free-carrier transport in organometal halide perovskites (2016) (40)
- Crystal structure and phonon density-of-states of high-temperature ceramic silicon nitride. (1995) (39)
- Large-scale atomistic simulations of dynamic fracture (1989) (39)
- Reaction of aluminum clusters with water. (2011) (38)
- Immersive and Interactive Exploration of Billion-Atom Systems (2002) (38)
- Poration of lipid bilayers by shock-induced nanobubble collapse (2011) (37)
- Variable-range hopping conduction in Ba1−xKxBiO3−y system (1988) (37)
- Defect migration and recombination in nanoindentation of silica glass (2011) (36)
- Molecular Dynamics Methods and Large-Scale Simulations of Amorphous Materials (1997) (36)
- Structural transformation, amorphization, and fracture in nanowires: A multimillion-atom molecular dynamics study (2001) (35)
- Parallel Lattice Boltzmann Flow Simulation on Emerging Multi-core Platforms (2008) (34)
- Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe2 with Femtosecond Core-Level Spectroscopy. (2020) (34)
- A molecular dynamics study of nanoindentation of amorphous silicon carbide (2007) (34)
- In-Core Optimization of High-Order Stencil Computations (2009) (34)
- Sustainable Adaptive Grid Supercomputing: Multiscale Simulation of Semiconductor Processing across the Pacific (2006) (34)
- Molecular dynamics simu-lations of Coulombic systems on ditributed-memory MIMD machines (1993) (34)
- Enhanced reactivity of nanoenergetic materials: A first-principles molecular dynamics study based on divide-and-conquer density functional theory (2009) (34)
- Synergistically Chemical and Thermal Coupling between Graphene Oxide and Graphene Fluoride for Enhancing Aluminum Combustion. (2020) (34)
- Dynamic Structure Factor of an Electron Liquid (1975) (33)
- Fast reaction mechanism of a core(Al)-shell (Al2O3) nanoparticle in oxygen (2009) (33)
- Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels (1998) (33)
- Dynamics of wing cracks and nanoscale damage in glass. (2005) (32)
- Surface structure of electron-hole drops in germanium and silicon (1977) (32)
- Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics (2000) (32)
- Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations (2018) (32)
- Atomistic processes during nanoindentation of amorphous silicon carbide (2005) (32)
- Large nonadiabatic quantum molecular dynamics simulations on parallel computers (2013) (31)
- Enhancing combustion performance of nano-Al/PVDF composites with β-PVDF (2020) (31)
- Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study (2000) (31)
- Ground State of Excitonic Molecules by the Green's-Function Monte Carlo Method (1983) (30)
- Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides. (2019) (30)
- Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations (1989) (30)
- Hydrogen-on-demand using metallic alloy nanoparticles in water. (2014) (29)
- A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors (2000) (29)
- 1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study. (2007) (29)
- Multiresolution atomistic simulations of dynamic fracture in nanostructured ceramics and glasses (2003) (28)
- Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations (2009) (27)
- Telluride-Based Atomically Thin Layers of Ternary Two-Dimensional Transition Metal Dichalcogenide Alloys (2018) (27)
- Nanoductility induced brittle fracture in shocked high performance ceramics (2010) (27)
- Vibrational and thermodynamic properties of β-HMX: a first-principles investigation. (2011) (26)
- Hypervelocity impact induced deformation modes in α-alumina (2007) (26)
- History Match and Associated Forecast Uncertainty Analysis - Practical Approaches Using Cluster Computing (2005) (26)
- Pressure-induced structural transformation in GaAs: A molecular-dynamics study (2002) (26)
- QXMD: An open-source program for nonadiabatic quantum molecular dynamics (2019) (25)
- Electric field induced switching of poly(ethylene glycol) terminated self-assembled monolayers: a parallel molecular dynamics simulation. (2004) (25)
- Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering (2018) (25)
- Atomistic simulation of nanostructured materials (1998) (25)
- Incipient phase separation in Ag/Ge/Se glasses: clustering of Ag atoms (2000) (25)
- Materials theory, simulations, and parallel algorithms (1996) (24)
- Multiple grains in nanocrystals: effect of initial shape and size on transformed structures under pressure. (2004) (24)
- Crack propagation and fracture in ceramic films—million atom molecular dynamics simulations on parallel computers (1996) (24)
- Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics (2018) (23)
- Multistage reaction pathways in detonating high explosives (2014) (23)
- Structural, mechanical, and vibrational properties of Ga1−xInxAs alloys: A molecular dynamics study (2003) (22)
- Multiobjective genetic training and uncertainty quantification of reactive force fields (2018) (22)
- An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations (2015) (22)
- Molecular dynamics study of structural, mechanical, and vibrational properties of crystalline and amorphous Ga1−xInxAs alloys (2003) (22)
- Multimillion atom simulation of materials on parallel computers - Nanopixel, interfacial fracture, nanoindentation, and oxidation (2001) (22)
- Multimillion Atom Molecular Dynamics Simulations of Nanostructures on Parallel Computers (2003) (22)
- Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics (2012) (22)
- Nanoindentation hardness anisotropy of alumina crystal: A molecular dynamics study (2008) (22)
- Fracture initiation mechanisms in α-alumina under hypervelocity impact (2007) (22)
- Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters (2012) (21)
- Phonon dispersion and density of states of solid C60 (1993) (21)
- Towards simulation of the dynamics of materials on quantum computers (2020) (21)
- Plane shock loading on mono- and nano-crystalline silicon carbide (2018) (20)
- Dynamic Fracture Mechanisms in Nanostructured and Amorphous Silica Glasses Million-Atom Molecular Dynamics Simulations (2001) (20)
- Effects of oxide-shell structures on the dynamics of oxidation of Al nanoparticles (2010) (20)
- Two-dimensional Lateral Epitaxy of 2H (MoSe2) - 1T' (ReSe2) Phases. (2019) (19)
- Thermal conductivity of MoS2 monolayers from molecular dynamics simulations (2019) (19)
- Optical Control of Non-Equilibrium Phonon Dynamics. (2019) (19)
- Supercrystals of DNA-Functionalized Gold Nanoparticles: A Million-Atom Molecular Dynamics Simulation Study (2012) (19)
- Large-scale atomistic modeling of nanoelectronic structures (2000) (19)
- Stress and temperature dependence of subband structure in silicon inversion layers (1979) (18)
- Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials (2000) (18)
- Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation. (2018) (18)
- Pressure-induced structural transformations in cadmium selenide nanorods (2006) (18)
- Molecular dynamics simulations of covalent amorphous insulators on parallel computers (1995) (18)
- Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases. (2019) (18)
- Critical lateral size for stress domain formation in InAs/GaAs square nanomesas: A multimillion-atom molecular dynamics study (2001) (17)
- Analysis of killing of growing cells and dormant and germinated spores of Bacillus species by black silicon nanopillars (2017) (17)
- Molecular dynamics nanoindentation simulation of an energetic material (2008) (17)
- Structure, mechanical properties, and thermal transport in microporous silicon nitride—molecular-dynamics simulations on a parallel machine (1996) (17)
- A metascalable computing framework for large spatiotemporal-scale atomistic simulations (2009) (17)
- Multiple Reaction Pathways in Shocked 2,4,6-Triamino-1,3,5-trinitrobenzene Crystal (2017) (16)
- Atomistic Simulations of Biofouling and Molecular Transfer of Crosslinked Aromatic Polyamide Membrane for Desalination. (2020) (16)
- Ground‐state and finite‐temperature energetics and topologies of germanium microclusters (1988) (16)
- Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: A molecular dynamics study (2014) (16)
- Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks (2006) (16)
- Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials (2007) (15)
- Molecular Simulation of MoS2 Exfoliation (2018) (15)
- Picosecond amorphization of SiO2 stishovite under tension (2017) (15)
- Universal stretched exponential relaxation in nanoconfined water (2014) (15)
- Bonding and structure of ceramic-ceramic interfaces. (2013) (15)
- Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan (2002) (14)
- Massively parallel algorithms for computational nanoelectronics based on quantum molecular dynamics (1994) (14)
- Phonons in Graphitic Tubules (1995) (14)
- Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study. (2016) (14)
- Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand (2014) (14)
- Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters (2011) (13)
- Synthesis and Evaluation of the Anti-inflammatory Activity of N-[2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-4-oxo-thiazolidin-3-yl]-nicotinamide (2007) (13)
- Metascalable molecular dynamics simulation of nano-mechano-chemistry (2008) (13)
- Mechanochemistry of shock-induced nanobubble collapse near silica in water (2012) (13)
- Computer simulations of materials using parallel architectures (1994) (13)
- Dynamics of Consolidation and Crack Growth in Nanocluster‐Assembled Amorphous Silicon Nitride (2005) (13)
- Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations (2021) (13)
- Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer. (2018) (12)
- Nanocarbon synthesis by high-temperature oxidation of nanoparticles (2016) (12)
- Large multidimensional data visualization for materials science (2003) (12)
- Evidence for a Valley-Occupancy Transition in Si Inversion Layers at Low Electron Densities (1981) (12)
- Million-atom molecular dynamics simulation of flat InAs overlayers with self-limiting thickness on GaAs square nanomesas (2001) (12)
- A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation (2013) (12)
- Void deformation and breakup in shearing silica glass. (2009) (12)
- Million atom molecular dynamics simulations of materials on parallel computers (1996) (11)
- InAs/GaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers (2003) (11)
- Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α-Ag2Se. (2019) (11)
- Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials (2021) (11)
- RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution (2020) (11)
- Effect of the electron-phonon interaction on the subband structure of inversion layers in compound semiconductors☆ (1980) (11)
- Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique (2016) (11)
- Collective oxidation behavior of aluminum nanoparticle aggregate (2013) (10)
- Scalable and portable visualization of large atomistic datasets (2004) (10)
- Correlations in electronic and atomic fluids (1990) (10)
- Effects of solvation shells and cluster size on the reaction of aluminum clusters with water (2011) (10)
- Dynamics of supercooled water in nanotubes: cage correlation function and diffusion coefficient. (2015) (10)
- Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality (2019) (10)
- A crossover in anisotropic nanomechanochemistry of van der Waals crystals (2015) (10)
- Erratum: “Molecular dynamics simulation studies of amorphous and liquid alumina” [J. Appl. Phys. 103, 083504 (2008)] (2009) (10)
- Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2-x and MoS2 Crystals. (2020) (10)
- Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers Sintering and Consolidation, Fracture, and Oxidation (2000) (10)
- Orientational Order-Disorder Transition on a Surface (1982) (10)
- Faceting, Grain Growth, and Crack Healing in Alumina. (2018) (10)
- Molecular Dynamics Algorithm on the Connection Machine (1989) (10)
- Molecular dynamical approach to the conformational transition in peptide nanorings and nanotubes. (2009) (9)
- Molecular dynamics study of a two‐dimensional system with screened Coulomb interactions (1986) (9)
- Quantum molecular dynamics study of electron transport in an external field (1989) (9)
- Coupling of Length Scales: Hybrid Molecular Dynamics and Finite Element Approach for Multiscale Nanodevice Simulations (2000) (9)
- Coupling atomistic and continuum length scales in heteroepitaxial systems: Multiscale molecular-dynamics/finite-element simulations of strain relaxation in Si ∕ Si 3 N 4 nanopixels (2005) (9)
- Quantum Molecular Dynamics in the Post-Petaflops Era (2015) (9)
- Differences in Sb2Te3 growth by pulsed laser and sputter deposition (2020) (9)
- Rings, intermediate-range order and vibrational spectra of chalcogenide glasses (1988) (9)
- Computational Synthesis of MoS 2 Layers by Reactive Molecular Dynamics Simulations : Initial Sul fi dation of MoO 3 Surfaces (2017) (9)
- Reactivity of Sulfur Molecules on MoO3 (010) Surface. (2017) (8)
- Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials (2018) (8)
- Molecular dynamics study of the structure and dynamics of network glasses (1990) (8)
- Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics. (2021) (8)
- SiSe2 glass: A molecular dynamics study (1988) (8)
- Sulfurization of MoO3 in the Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture. (2021) (8)
- A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters (2009) (8)
- Atomistic mechanisms of rapid energy transport in light-harvesting molecules (2011) (8)
- Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications (2013) (8)
- Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations (2020) (8)
- Quantum Molecular Dynamics: a New Algorithm for Linear and Nonlinear Electron Transport in Disordered Materials (1990) (8)
- Structural correlations at Si/Si3N4 interface and atomic stresses in Si/Si3N4 nanopixel-10 million-atom molecular dynamics simulation on parallel computers (1999) (7)
- Photoexcitation Induced Ultrafast Nonthermal Amorphization in Sb2Te3. (2020) (7)
- Distribution of Rings and Intermediate Range Correlations in Silica Glass Under Pressure-A Molecular Dynamics Study (1995) (7)
- Domain-specific compilers for dynamic simulations of quantum materials on quantum computers (2020) (7)
- Multistage reaction pathways in detonating RDX (2017) (7)
- Effects of chemical defects on anisotropic dielectric response of polyethylene (2019) (7)
- Parallel Lattice Boltzmann Flow Simulation on a Low-cost PlayStation3 Cluster (2008) (7)
- Multimillion atom molecular dynamics simulations of glasses and ceramic materials (1999) (7)
- Phonon‐induced electron localization and magnetic‐field effects in a double quantum dot (1993) (7)
- Fractal dimensionalities of ionic trails and isosets in superionic conductors (1986) (7)
- Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals (2018) (7)
- On the dynamic form factor of an electron liquid (1974) (7)
- Hot-Carrier Dynamics and Chemistry in Dielectric Polymers. (2019) (7)
- Surface energy of electron-hole liquid in germanium at zero and finite〈111〉 uniaxial stress (1976) (7)
- Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations (2003) (7)
- Structure and dynamics of water confined in nanoporous carbon (2018) (7)
- Boltzmann machine modeling of layered MoS2 synthesis on a quantum annealer (2020) (7)
- Silica under very large positive and negative pressures: Molecular dynamics simulations on parallel computers (1996) (6)
- Nonlinear electron dynamics in a resonant tunneling diode: Langevin‐quantum‐dynamics simulations on a massively parallel computer (1994) (6)
- Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis (2019) (6)
- Heat-Initiated Oxidation of an Aluminum Nanoparticle (2012) (6)
- First-principles calculations of the structural and dynamic properties, and the equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6. (2011) (6)
- Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials (2021) (6)
- Ion dynamics at porous alumina surfaces (2012) (6)
- Complex Behavior of Ordered and Icelike Water in Carbon Nanotubes near Its Bulk Boiling Point. (2018) (6)
- Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics (2007) (6)
- Environmental effects of H 2 O on fracture initiation in silicon : A hybrid electronic-density-functional Õ molecular-dynamics study (2004) (6)
- Application of First-Principles-Based Artificial Neural Network Potentials to Multiscale-Shock Dynamics Simulations on Solid Materials. (2020) (6)
- Small interfering ribonucleic acid induces liquid-to-ripple phase transformation in a phospholipid membrane (2014) (5)
- Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study (1998) (5)
- Tricritical behavior in the ferromagnetic superconductor ErRh4B4 (1985) (5)
- On the oscillatory behaviour of velocity autocorrelation function of a 2D electron liquid (1981) (5)
- Fractal dimensionality of Brownian motion in two dimensions (1985) (5)
- Parallel Molecular Dynamics Simulations of High Temperature Ceramics (1999) (5)
- Direct Atomic Simulations of Facet Formation and Equilibrium Shapes of SiC Nanoparticles (2020) (5)
- Integral-equation theory of the origin of medium-range order in molten and vitreous chalcogenides (1989) (5)
- Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures (2018) (5)
- Dynamical fracture in SiSe2 nanowires—a molecular-dynamics study (1996) (5)
- Neural Network Analysis of Dynamic Fracture in a Layered Material (2019) (5)
- Memory-Access Optimization of Parallel Molecular Dynamics Simulation via Dynamic Data Reordering (2012) (5)
- Nanoindentation on Monolayer MoS2 Kirigami (2019) (5)
- Role of H Transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study. (2018) (5)
- Lattice thermal transport in two-dimensional alloys and fractal heterostructures (2020) (5)
- Molecular mechanism of flip-flop in triple-layer oleic-acid membrane: correlation between oleic acid and water. (2012) (5)
- Fluidic Flow Assisted Deterministic Folding of Van der Waals Materials (2020) (5)
- Temperature dependence of many-body effects in inversion layers (1978) (5)
- Parallel Algorithms for Molecular-Dynamics Simulations of Coulombic Systems (1992) (4)
- Differences in Sb 2Te 3 Growth by Pulsed Laser and Sputter Deposition (2020) (4)
- Hydrogen Bond Preserving Stress Release Mechanism Is Key to the Resilience of Aramid Fibers. (2019) (4)
- Effect of pressure on intermolecular and intramolecular phonons in solid C60 (1993) (4)
- Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory (2011) (4)
- Field-Induced Carrier Localization Transition in Dielectric Polymers. (2019) (4)
- Memristive Device Characteristics Engineering by Controlling the Crystallinity of Switching Layer Materials (2020) (4)
- Sign reversals of charge on electron-hole drop (1977) (4)
- Effect of oxygen stoichiometry on superconducting transition broadening under a magnetic field in YBa2Cu3Ox (1989) (4)
- EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics (2020) (4)
- Electrons on corrugated surfaces (1983) (4)
- Electric-field-induced crossover of polarization reversal mechanisms in Al1−x Sc x N ferroelectrics (2021) (4)
- Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis (2019) (4)
- Structural correlations and vibrational spectra of molten and glassy GeSe2 (1989) (4)
- Response to “Comment on ‘Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study’” [Appl. Phys. Lett. 94, 146101 (2009)] (2009) (4)
- Physics-informed Neural-Network Software for Molecular Dynamics Applications (2020) (4)
- The intermediate-range order in molten and glassy GeSe2 (1989) (4)
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- Vibrational Density-of-States, Isotope effect, and Superconductivity in Ba1-xKxBiO3 Cubic Oxides (1990) (0)
- First-principles study of the adsorption/dissociation reactions of water on a Fe- and Co-Al2O4 cluster (2015) (0)
- Permeability Changes in Reaction Induced Fracturing (2013) (0)
- Computer simulation of mixed classical-quantum systems (1988) (0)
- Million atom simulations of materials on parallel computers - silica, silicon nitride, and ceramic films (1997) (0)
- Wrinkles, Ridges, Miura-Ori, and Moiré Patterns in MoSe2 Using Neural Networks (2023) (0)
- Multi-Million Atom Molecular-Dynamics Simulations of Stresses in Si(111)/Si3N4 Nanopixels (1999) (0)
- Quantum-simulation-informed machine learning of dynamic properties of two-dimensional and layered materials (2019) (0)
- Structure and Dynamics of Water Confined in Graphitic Nanostructures (2017) (0)
- Superconductivity in Ba sub 1-x K sub x BiO sub 3 (1989) (0)
- Strategic Application of Asia-Pacific GRID for Ultrascale Materials Simulations (2005) (0)
- Large-Scale Computing for Molecular Dynamics Simulation (2015) (0)
- Molecular dynamics study of structural , mechanical , and vibrational properties of crystalline and amorphous Ga 1 À x InxAs alloys (2003) (0)
- Molecular Dynamics Simulations of Thermal and Nonthermal Processes in Amorphous Solid Water Deposited on Gold Nanoparticles (2018) (0)
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What Schools Are Affiliated With Rajiv K. Kalia?
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