Alejandro Strachan
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American academic
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Physics
Why Is Alejandro Strachan Influential?
(Suggest an Edit or Addition)According to Wikipedia, Alejandro Strachan is a scientist in the field of computational materials and the Reilly Professor of Materials Engineering at Purdue University. Before joining Purdue University, he was a staff member at Los Alamos National Laboratory.
Alejandro Strachan's Published Works
Number of citations in a given year to any of this author's works
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
- ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems (2003) (730)
- Shock waves in high-energy materials: the initial chemical events in nitramine RDX. (2003) (416)
- Thermal decomposition of RDX from reactive molecular dynamics. (2005) (348)
- Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA (2011) (222)
- Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments (2003) (208)
- Molecular simulations of crosslinking process of thermosetting polymers (2010) (207)
- Molecular scale simulations on thermoset polymers: A review (2015) (160)
- Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells. (2015) (144)
- Nonequilibrium melting and crystallization of a model Lennard-Jones system. (2004) (143)
- Molecular dynamics simulations and experimental studies of the thermomechanical response of an epoxy thermoset polymer (2012) (117)
- Atomistic simulations on multilayer graphene reinforced epoxy composites (2012) (111)
- Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale (2015) (97)
- Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics. (2011) (97)
- Role of strain on electronic and mechanical response of semiconducting transition-metal dichalcogenide monolayers: An ab-initio study (2013) (96)
- Tailored Reactivity of Ni+Al Nanocomposites: Microstructural Correlations (2012) (92)
- Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study. (2014) (89)
- Density functional theory and Molecular Dynamics Studies on Energetics and Kinetics for Electro-Active Polymers: PVDF and P(VDF-TrFE) (2004) (84)
- Critical behavior in spallation failure of metals (2000) (84)
- Atomistic simulations of shock-induced alloying reactions in Ni/Al nanolaminates. (2006) (80)
- Phase diagram of MgO from density-functional theory and molecular-dynamics simulations (1999) (76)
- Atomic-level view of inelastic deformation in a shock loaded molecular crystal (2007) (75)
- Roadmap on multiscale materials modeling (2020) (73)
- Normal modes and frequencies from covariances in molecular dynamics or Monte Carlo simulations. (2004) (66)
- Separation of aleatory and epistemic uncertainty in probabilistic model validation (2016) (57)
- Molecular dynamics simulations of 1/2 a〈1 1 1〉 screw dislocation in Ta (2001) (53)
- Prediction of the chemical and thermal shrinkage in a thermoset polymer (2014) (52)
- Phase stability and transformations in NiTi from density functional theory calculations (2010) (51)
- Material property prediction of thermoset polymers by molecular dynamics simulations (2014) (50)
- Energy exchange between mesoparticles and their internal degrees of freedom. (2005) (49)
- Vibrational density of states and Lindemann melting law. (2005) (46)
- Thermal transport in SiGe superlattice thin films and nanowires: Effects of specimen and periodic lengths (2013) (46)
- Novel doping alternatives for single-layer transition metal dichalcogenides (2017) (45)
- Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations (2012) (43)
- Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum (2002) (42)
- Uncertainty propagation in a multiscale model of nanocrystalline plasticity (2011) (41)
- Phonon thermal conductivity in nanolaminated composite metals via molecular dynamics. (2007) (41)
- Lectures and Simulation Laboratories to improve Learners’ Conceptual Understanding (2013) (41)
- A multiscale approach for modeling crystalline solids (2001) (40)
- First-principles investigation of low energy E' center precursors in amorphous silica. (2011) (40)
- Melting and alloying of Ni/Al nanolaminates induced by shock loading : A molecular dynamics simulation study (2007) (39)
- Cohesive energy density and solubility parameter evolution during the curing of thermoset (2018) (39)
- Molecular dynamics simulation of dynamical response of perfect and porous Ni/Al nanolaminates under shock loading (2007) (37)
- Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study (2017) (37)
- Shock Loading of Granular Ni/Al Composites. Part 1. Mechanics of Loading (2014) (36)
- Effects of water on epoxy cure kinetics and glass transition temperature utilizing molecular dynamics simulations (2017) (35)
- Role of nanostructure on reaction and transport in Ni/Al intermolecular reactive composites (2012) (35)
- Voltage equilibration for reactive atomistic simulations of electrochemical processes. (2015) (35)
- Effect of Thickness on the Thermo-Mechanical Response of Free-Standing Thermoset Nanofilms from Molecular Dynamics (2011) (34)
- Free volume evolution in the process of epoxy curing and its effect on mechanical properties (2016) (34)
- Cyber-Enabled Simulations in Nanoscale Science and Engineering (2010) (34)
- Structures and energetics of silicon nanotubes from molecular dynamics and density functional theory (2008) (32)
- First principles force field for metallic tantalum (2002) (32)
- Effect of core energy on mobility in a continuum dislocation model (2011) (32)
- Hotspot formation due to shock-induced pore collapse in 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): Role of pore shape and shock strength in collapse mechanism and temperature (2020) (31)
- Molecular dynamics simulations of the reaction mechanism in Ni/Al reactive intermetallics (2015) (31)
- Atomistic simulations of kinks in 1/2a screw dislocations in bcc tantalum (2003) (30)
- Evolution of network topology of bifunctional epoxy thermosets during cure and its relationship to thermo-mechanical properties: A molecular dynamics study (2015) (30)
- The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics (2002) (29)
- Molecular dynamics simulations on cyclic deformation of an epoxy thermoset (2013) (29)
- Calculating the Peierls energy and Peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum (2004) (29)
- Deducing solid–liquid interfacial energy from superheating or supercooling: application to H2O at high pressures (2005) (28)
- Defect level distributions and atomic relaxations induced by charge trapping in amorphous silica (2012) (28)
- PUQ: A code for non-intrusive uncertainty propagation in computer simulations (2015) (27)
- Size effects in NiTi from density functional theory calculations (2012) (26)
- Reactive Molecular Dynamics Simulations to Investigate the Shock Response of Liquid Nitromethane (2019) (26)
- Molecular dynamics modeling of stishovite (2002) (26)
- Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX). (2020) (25)
- Shockwave Energy Dissipation in Metal–Organic Framework MOF-5 (2016) (25)
- Mechanisms of Plastic Deformation of Metal–Organic Framework-5 (2015) (25)
- Effect of topological disorder on structural, mechanical, and electronic properties of amorphous silicon nitride: An atomistic study (2012) (25)
- Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects (2019) (24)
- Fragment recognition in molecular dynamics (1997) (24)
- Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification (2016) (24)
- Pulse Dynamics of Electric Double Layer Formation on All-Solid-State Graphene Field-Effect Transistors. (2018) (24)
- Role of grain size on the martensitic transformation and ultra-fast superelasticity in shape memory alloys (2015) (24)
- Continuum and molecular dynamics simulations of pore collapse in shocked β-tetramethylene tetranitramine (β-HMX) single crystals (2021) (24)
- Role of Molecular Disorder on the Reactivity of RDX (2018) (24)
- Melting dynamics of superheated argon: nucleation and growth. (2007) (23)
- Stability and migration of small copper clusters in amorphous dielectrics (2015) (23)
- Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials (2003) (23)
- Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni (2001) (22)
- Exothermic Self-Sustained Waves with Amorphous Nickel (2016) (21)
- Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom (2008) (21)
- Time scales in fragmentation (1997) (20)
- Opportunities and challenges of 2D materials in back-end-of-line interconnect scaling (2020) (20)
- Shock Loading of Granular Ni/Al Composites. Part 2: Shock-Induced Chemistry (2016) (20)
- Neural network reactive force field for C, H, N, and O systems (2021) (20)
- A Hotspot's Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics. (2020) (19)
- Estimating the In-Plane Young's Modulus of Polycrystalline Films in MEMS (2012) (19)
- Mesodynamics with implicit degrees of freedom. (2014) (19)
- Role of atomic variability and mechanical constraints on the martensitic phase transformation of a model disordered shape memory alloy via molecular dynamics (2014) (19)
- Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design (2005) (18)
- Ab-initio studies of pressure induced phase transitions in BaO (2001) (18)
- Chemistry Under Shock Conditions (2021) (18)
- Prediction of PEKK properties related to crystallization by molecular dynamics simulations with a united-atom model (2019) (17)
- Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105). (2021) (17)
- Amorphous Ni/Al nanoscale laminates as high-energy intermolecular reactive composites (2012) (17)
- Shape memory metamaterials with tunable thermo-mechanical response via hetero-epitaxial integration: A molecular dynamics study (2013) (17)
- Strain relaxation in Si/Ge/Si nanoscale bars from molecular dynamics simulations (2009) (17)
- Molecular modeling of the microstructure evolution during carbon fiber processing. (2017) (17)
- First principles investigation of copper and silver intercalated molybdenum disulfide (2017) (16)
- Nanoscale metal-metal contact physics from molecular dynamics: the strongest contact size. (2010) (16)
- Mesoscale simulations of shockwave energy dissipation via chemical reactions. (2015) (16)
- High-temperature emissivity of silica, zirconia and samaria from ab initio simulations: role of defects and disorder (2014) (16)
- Modeling resistive switching materials and devices across scales (2017) (16)
- Crystalline and pseudo-crystalline phases of polyacrylonitrile from molecular dynamics: Implications for carbon fiber precursors (2018) (15)
- Thermodynamic Properties of Asphaltenes Through Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Bulk Arabian Light Asphaltenes (2004) (15)
- Temperature and energy partition in fragmentation (1998) (15)
- Molecular dynamics study of dynamical contact between a nanoscale tip and substrate for atomic force microscopy experiments (2012) (14)
- Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics. (2021) (14)
- Atomistic simulations of electrochemical metallization cells: mechanisms of ultra-fast resistance switching in nanoscale devices. (2016) (14)
- Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions (2014) (14)
- Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots (2021) (13)
- Uncertainties in the predictions of thermo-physical properties of thermoplastic polymers via molecular dynamics (2018) (13)
- Role of energy distribution in contacts on thermal transport in Si: A molecular dynamics study (2016) (13)
- Accurate calculations of the Peierls stress in small periodic cells (2001) (13)
- Parsimonious neural networks learn interpretable physical laws (2020) (12)
- Caloric curve in fragmentation (1998) (12)
- Role of dynamical compressive and shear loading on hotspot criticality in RDX via reactive molecular dynamics (2020) (12)
- Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy. (2020) (12)
- Thermal conduction in molecular materials using coarse grain dynamics: role of mass diffusion and quantum corrections for molecular dynamics simulations. (2009) (12)
- Multiscale contact mechanics model for RF–MEMS switches with quantified uncertainties (2013) (12)
- Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial (2017) (12)
- Nonequilibrium Reaction Kinetics in Molecular Solids (2016) (12)
- Harnessing mechanical instabilities at the nanoscale to achieve ultra-low stiffness metals (2017) (12)
- Reply to “Comment on ‘Phase diagram of MgO from density-functional theory and molecular- dynamics simulations’ ” (2001) (11)
- Micro-RVE modeling of mechanistic response in porous intermetallics subject to weak and moderate impact loading (2013) (11)
- Role of atomic variability in dielectric charging: A first-principles-based multiscale modeling study (2013) (11)
- Uncertainty Quantification in Materials Modeling (2014) (11)
- Functional derivatives for uncertainty quantification and error estimation and reduction via optimal high-fidelity simulations (2013) (11)
- First-principles study of elastic mechanical responses to applied deformation of metal-organic frameworks (2017) (11)
- Molecular dynamics characterization of the contact between clean metallic surfaces with nanoscale asperities (2011) (10)
- Tunability of martensitic transformation in Mg-Sc shape memory alloys: A DFT study (2020) (10)
- Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions (2006) (10)
- Engineering curvature in graphene ribbons using ultrathin polymer films. (2014) (10)
- Heteroepitaxial integration of metallic nanowires: transition from coherent to defective interfaces via molecular dynamics (2007) (10)
- The dynamics of copper intercalated molybdenum ditelluride. (2016) (9)
- Complex martensitic nanostructure in Zr nanowires: A molecular dynamics study (2010) (9)
- Initial Chemical Events in the Energetic Material RDX under Shock Loading: Role of Defects (2004) (9)
- Kinks in the a/2〈111〉 screw dislocation in Ta (2001) (9)
- An Active Learning Approach for the Design of Doped LLZO Ceramic Garnets for Battery Applications (2021) (8)
- Atomistic simulations of amorphous polymers in the cloud with PolymerModeler (2015) (8)
- Tunability of martensitic behavior through coherent nanoprecipitates and other nanostructures (2018) (8)
- Molecular dynamic simulation of tip-polymer interaction in tapping-mode atomic force microscopy (2013) (8)
- Proceedings of the 4th World Congress on Integrated Computational Materials Engineering (ICME 2017) (2017) (7)
- Structural and electronic properties of copper-doped chalcogenide glasses (2017) (7)
- Limit for thermal transport reduction in Si nanowires with nanoengineered corrugations (2013) (7)
- Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model. (2021) (7)
- Many-Body Mechanochemistry: Intra-molecular Strain in Condensed Matter Chemistry (2022) (7)
- The Potential Energy Hotspot: Effects of Impact Velocity Defect Geometry, and Crystallographic Orientation (2021) (7)
- Molecular Dynamics Characterization of the Response of Ni/Al Nanolaminates Under Dynamic Loading (2007) (7)
- Mechanical response of nanocrystalline platinum via molecular dynamics: size effects in bulk versus thin-film samples (2015) (6)
- Coarse-grained molecular dynamics modeling of reaction-induced phase separation (2018) (6)
- Crack propagation in a Tantalum nano-slab (2001) (6)
- Complexion dictated thermal resistance with interface density in reactive metal multilayers (2020) (6)
- The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation (2022) (6)
- Effects of an atomistic modeling approach on predicted mechanical properties of glassy polymers via molecular dynamics (2020) (6)
- Enhanced Learning of Mechanical Behavior of Materials via Combined Experiments and nanoHUB Simulations: Learning Modules for Sophomore MSE Students (2015) (6)
- Role of direct electron-phonon coupling across metal-semiconductor interfaces in thermal transport via molecular dynamics. (2015) (6)
- Uncharacteristic second order martensitic transformation in metals via epitaxial stress fields (2019) (5)
- nanoMATERIALS nanoscale heat transport (2010) (5)
- Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling (2019) (5)
- Phonon thermal transport outside of local equilibrium in nanowires via molecular dynamics. (2012) (5)
- Size-dependent hardness of nanoscale metallic contacts from molecular dynamics simulations (2012) (5)
- Nanomaterial Mechanics Explorer (2015) (5)
- Molecular dynamics simulations of PMMA slabs: role of annealing conditions (2013) (5)
- DFT calculations with Quantum ESPRESSO (2010) (5)
- Strain engineering via amorphization and recrystallization in Si/Ge heterostructures (2011) (5)
- Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy. (2022) (5)
- Shock wave dissipation by metal organic framework (2018) (4)
- DFT Material Properties Simulator (2015) (4)
- Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives (2022) (4)
- Mechanically induced amorphization of small molecule organic crystals (2019) (4)
- nanoMATERIALS SeqQuest DFT (2008) (4)
- nano-Materials Simulation Toolkit (2006) (4)
- Role of Surface Orientation on Atomic Layer Deposited Al2O3/GaAs Interface Structure and Fermi Level Pinning: A Density Functional Theory Study (2011) (4)
- The use of strain to tailor electronic thermoelectric transport properties: A first principles study of 2H-phase CuAlO2 (2018) (4)
- Molecular Dynamics Simulations of Shock‐Induced Chemical, Mechanical, and Thermal Processes in Ni/Al Nanolaminates (2006) (4)
- Tuning martensitic transformations via coherent second phases in nanolaminates using free energy landscape engineering (2019) (4)
- Interactions between copper and transition metal dichalcogenides: A density functional theory study (2017) (4)
- nanoHUB as a Platform for Implementing ICME Simulations in Research and Education (2015) (4)
- nanoHUB-U: A science gateway ventures into structured online education (2013) (4)
- Atomistic simulations of kinks in 1 Õ 2 a Š 111 ‹ screw dislocations in bcc tantalum (2003) (3)
- Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies (2019) (3)
- First principles-based multiscale modeling of ferroelectric polymers (2004) (3)
- PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers (2017) (3)
- Phonon thermal transport in encapsulated copper hybrids (2019) (3)
- Expanding Materials Selection Via Transfer Learning for High-Temperature Oxide Selection (2020) (3)
- Uncovering the role of nanoscale precipitates on martensitic transformation and superelasticity (2022) (3)
- Active learning and molecular dynamics simulations to find high melting temperature alloys (2021) (3)
- Shock-induced hotspot formation in amorphous and crystalline 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): A molecular dynamics comparative study (2021) (3)
- Effect of surface roughness and size of beam on squeeze-film damping—Molecular dynamics simulation study (2015) (3)
- Deviatoric stress driven transient melting below the glass transition temperature in shocked polymers (2022) (3)
- Universality in Spatio-Temporal High-Mobility Domains Across the Glass Transition from Bulk Polymers to Single Chains (2020) (3)
- The nucleonic thermal conductivity of “pastas” in neutron star matter (2020) (3)
- Preface for focus issue on uncertainty quantification in materials modeling (2019) (2)
- Prediction of low energy phase transition in metal doped MoTe 2 from first principle calculations (2018) (2)
- Enhanced Electron Transport in Thin Copper Films via Atomic-Layer Materials Capping (2018) (2)
- Coarse-Grained Model of RF MEMS Device (2014) (2)
- Hybrid Polymer-Garnet Materials for All-Solid-State Energy Storage Devices (2020) (2)
- Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses (2000) (2)
- Non-Equilibrium Molecular Dynamics Studies of Shock and Detonation Processes in Energetic Materials (2005) (2)
- Role of electronic thermal transport in amorphous metal recrystallization: A molecular dynamics study. (2018) (2)
- nanoHUB.org: A Gateway to Undergraduate Simulation-Based Research in Materials Science and Related Fields (2015) (2)
- MSE 597G An Introduction to Molecular Dynamics (2008) (2)
- Tutorial 1: Atomistic Material Science - ab initio simulations of materials (2011) (2)
- Statistical thermodynamics of cluster phase transitions (1998) (2)
- Kinks in the a/2 screw dislocation in Ta (2001) (2)
- Online Tools for Uncertainty Quantification in nanoHUB (2019) (2)
- Reply to “Comment on ‘Melting dynamics of superheated argon: Nucleation and growth’” [J. Chem. Phys. 126, 034505 (2007)] (2007) (2)
- Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples (2015) (1)
- Bayesian Calibration Tool (2014) (1)
- Strain enhancement of high-k dielectric response in (La/Sc)2 O3 and LaScO3 : an ab-initio study (2013) (1)
- Thermal decomposition of condensed nitromethane from molecular dynamics using the ReaxFF Reactive force field (2005) (1)
- Continuous casting of weld filler wire (2014) (1)
- Molecular dynamics study of the contact strengths between clean metallic surfaces with nanoscale asperities (2011) (1)
- Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout (2010) (1)
- Martensitic transformation in superlattices of two non-transforming metals (2021) (1)
- Multi-Scale Quantum Simulations of Conductive Bridging RAM (2015) (1)
- Sim2Ls: FAIR simulation workflows and data (2021) (1)
- 2D rare-earth metal carbides (MXenes) Mo2NdC2T2 electronic structure and magnetic properties: A DFT + U study (2022) (1)
- INTERPLAY OF SHOCK-INDUCED MELTING AND ALLOYING IN NANOSTRUCTURED MULTILAYER FILMS (2006) (1)
- Model form uncertainty versus intrinsic atomic variability in amorphous silicon oxides and nitrides (2015) (1)
- Novel Mode of Noncrystallographic Branching in the Initial Stages of Polymer Fibril Growth. (2020) (1)
- Online simulation powered learning modules for materials science (2020) (1)
- Electronic structure and transport in silicon nano-structures with non-ideal bonding environments (2008) (1)
- Vacancy Formation Energy with MD (2017) (1)
- Molecular Dynamics Simulations of Strain Engineering and Thermal Transport in Nanostructured Materials (2010) (1)
- Design of Atomic Ordering in Mo2Nb2C3Tx MXenes for Hydrogen Evolution Electrocatalysis. (2023) (1)
- Automated approach to discover coherent precipitates in multi-component shape memory alloys (2021) (1)
- Novel doping alternatives for transition metal dichalcogenides from high-throughput DFT calculations (2017) (1)
- Rapid activation of non-oriented mechanophores via shock loading and spallation (2022) (1)
- Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations (2015) (1)
- Shock-induced collapse of porosity, mapping pore size and geometry, collapse mechanism, and hotspot temperature (2022) (1)
- Multiphysics Simulation of RF-MEMS With Quantified Uncertainties (2013) (0)
- Thermodynamic and structural properties of asphaltenes from molecular dynamics simulations. (2000) (0)
- Thermal and Mechanical Properties of Polymers using Molecular Dynamics (2015) (0)
- Predictive Simulations of Materials and Devices with Quantified Uncertainties (2016) (0)
- ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations (2011) (0)
- Lecture 1: the theory behind molecular dynamics (2008) (0)
- Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers (2017) (0)
- Atomistic simulations of materials chemistry: from nanoelectronics to energetic materials (2014) (0)
- Electronic and Mechanical Material Properties from DFT Calculations (2015) (0)
- MSE 597G Lecture 1: Classical Mechanics (2008) (0)
- Role of strain and composition on the piezoelectric and dielectric response of AlxGa1−xN: Implications for power electronics device reliability (2021) (0)
- The Chemistry of Shocked High-energy Materials: Connecting Atomistic Simulations to Experiments (2017) (0)
- Atomistic Studies of Plastic Deformation and Dissipation in Crystalline HMX (2006) (0)
- Towards validated chemistry at extreme conditions: reactive MD simulations of shocked Polyvinyl Nitrate and Nitromethane (2017) (0)
- Atomic Picture of Plastic Deformation in Metals: Overview Lecture (2010) (0)
- Anisotropic plasticity in NiAl alloy under dynamical loading (2005) (0)
- Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit (2008) (0)
- First Principles-Based Modeling of materials: Towards Computational Materials Design (2006) (0)
- Introduction to Molecular Dynamics (2015) (0)
- Using Ions to Control Transport in Two-Dimensional Materials for Ion-Controlled Electronics (2018) (0)
- Vibrational Energy Relaxation in Common High Energy Density Materials Through Reactive Molecular Dynamics Simulations (2014) (0)
- Ordered and amorphous phases of polyacrylonitrile: Effect of tensile deformation of structure on relaxation and glass transition (2023) (0)
- Effects of grain size on the martensitic phase transformation of nanocrystalline Ni/Al shape memory alloys (2014) (0)
- Tuning martensitic transformations via coherent second phases: mechanisms, potential, and limits (2019) (0)
- Crack Propagation Simulation (2014) (0)
- Atomistic and mesoscale modeling of the response of high energy materials to dynamical loading (2005) (0)
- Lecture 3: simulation details and coarse grain approaches (2008) (0)
- Designing Meaningful Molecular Dynamics (MD) Simulations: The Lithiation of Silicon (2013) (0)
- OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules (2015) (0)
- Atomistic simulations of quasi-static and shockwave loading of HMX crystals (2006) (0)
- nano-Materials Simulation Toolkit Quick Demo (2008) (0)
- v 1 7 D ec 1 99 8 Caloric curve in fragmentation (1998) (0)
- Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials (2011) (0)
- Hierarchical Bayesian approach to experimental data fusion: Application to strength prediction of high entropy alloys from hardness measurements (2023) (0)
- Hotspot criticality in amorphous and crystalline RDX -- role of thermal conduction and initial free energy (2017) (0)
- Molecular dynamics simulation of shock-induced chemical, mechanical and thermal processes in nanostructured metastable composites (2005) (0)
- Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning (2015) (0)
- MSE 597G Lecture 3: Statistical Mechanics II (2008) (0)
- 2 0 A pr 2 00 1 A Multiscale Approach for Modeling Crystalline Solids (2008) (0)
- Tensile Testing of Nanoscale and Macroscale Metal Samples (2015) (0)
- nanoHUB: Cloud Scientific Computing in Materials Education and Research (2016) (0)
- Size effects of mechanical response in thin film samples versus bulk-molecular dynamics simulation study (2014) (0)
- Atomistic Material Science (2011) (0)
- OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule (2015) (0)
- First Principles-based Atomistic and Mesoscale Modeling of Materials (2005) (0)
- Open Science via HUBzero: Exploring Five Science Gateways Supporting and Growing their Open Science Communities (2022) (0)
- Shock Wave Energy Dissipation by Metal-Organic Framework (2017) (0)
- Machine Learning for Materials Science: Part 1 (2019) (0)
- NanoHub Submit Scheme (2013) (0)
- Computational Hydrogen Notebook (2017) (0)
- Ferroelectricity in free standing perovskite-based nanodots: A density functional theory study (2019) (0)
- OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom (2015) (0)
- Structure-Force Field Generator for Molecular Dynamics Simulations (2017) (0)
- Shock induced crystallization of amorphous Nickel powders (2015) (0)
- Thermodynamically accurate particle-based mesodynamics (2005) (0)
- Multiferroic ground states in free standing perovskite-based nanodots: a density functional theory study (2021) (0)
- Wire Casting Simulator (2014) (0)
- Shock induced chemistry in granular Ni/Al nanocomposites (2015) (0)
- High Throughput DFT Calculation Resources (2017) (0)
- Atomistic and mesoscale modeling of mechanical and chemical processes in energetic materials (2005) (0)
- Erratum: Interactions between copper and transition metal dichalcogenides: A density functional theory study [Phys. Rev. Materials 1 , 034001 (2017)] (2019) (0)
- Molecular dynamics study of resistance-switching in nanoscale electrometallization cells (2014) (0)
- Molecular Exploration Tool (2014) (0)
- First Principles Study of the Energetics of Ideal GaAs Surfaces and Adsorption of Al and O as a Func (2010) (0)
- Atomistic Simulations of Novel Nanoscale Semiconductor Devices: Resistance Switches and Two-dimensional Transistors (2017) (0)
- Data Science and Machine Learning for MSE students: introduction and hands-on activities (2019) (0)
- Shock wave energy dissipation behavior (SWED) in Network forming ionic liquids (NILs): A Molecular dynamics study (2017) (0)
- Uncertainty Quantification in Materials Modeling: Topics on Uncertainty Quantification (2016) (0)
- Institutional Computing Annual Report 2014 for Project W13_sdtnanoc: Atomic-Scale Design of Shock Damage-Tolerant Nanocomposites (2014) (0)
- Parsimonious neural networks learn classical mechanics and can teach it (2020) (0)
- The thermal conductivity of "pastas" in neutron star matter (2020) (0)
- Thermoelectric Properties from Ab Initio Calculations (2016) (0)
- ab initio simulations with ORCA (2015) (0)
- Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires" (2015) (0)
- Cloud computing in nanoHUB powering education and research (2014) (0)
- PRISM Seminar Series (2008) (0)
- Reaction-induced Phase Separation of Thermoset/Thermoplastic Mixtures by Coarse-grained Molecular Dynamics Modeling (2017) (0)
- Steered molecular dynamics of epoxy-amine reactions in EPON862-DETDA (2015) (0)
- Comparing the accuracy of melting temperature prediction methods for high entropy alloys (2022) (0)
- MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations (2008) (0)
- Atomic and electronic structure properties of Si/Ge heterostructures (2010) (0)
- Phase stability and transformations in NiTi from density (2009) (0)
- Bio Composite Simulator (2011) (0)
- Atomistic Composite Simulations with Modular Software Tools on nanoHUB.org (2017) (0)
- Lecture 2: total energy and force calculations (2008) (0)
- MD simulations of shock loading (2015) (0)
- Shock response of Ni/Al reactive inter-metallic composites (2014) (0)
- Molecular dynamics simulation of shock-induced melting and alloying (2007) (0)
- Mapping microstructure to shock-induced temperature fields using deep learning (2023) (0)
- Atomistic Simulations of Shocks in HMX Crystals. (2005) (0)
- Uncertainty Quantification in Materials Modeling (2014) (0)
- Role of nanoscale coherent precipitates on the thermo-mechanical response of martensitic materials (2019) (0)
- Creep deformation in RF-MEMS (2015) (0)
- Computational study of first-row transition metals in monodoped 4H-SiC (2021) (0)
- Dynamical Effects in Metal-Organic Frameworks: The Microporous Materials as Shock Absorbers (2017) (0)
- First Principles Investigation of Structure and Electronic Properties of $a-$ Si$_{3}$N$_{4}$ (2011) (0)
- nanoMaterials simulations toolkit and sample learning module (2006) (0)
- Gaussian process regression in 1D (2014) (0)
- Atomistic-scale simulations of energetic materials with ReaxFF reactive force fields (2005) (0)
- Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial (2007) (0)
- Atomistic Simulation of kinks for 1/2a Screw Dislocation in Ta (2001) (0)
- Building Modern Cloud Accessible Tools for Materials Simulations (2018) (0)
- Harnessing mechanical instabilities at the nanoscale to achieve ultra-low stiffness metals (2017) (0)
- Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations (2017) (0)
- Molecular Structure of PAN-based Carbon Fiber Precursor (2017) (0)
- MD simulation of PE-CNT nanocomposite (2014) (0)
- Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work (2023) (0)
- Chemistry away from local equilibrium: shocking high-energy and energy absorbing materials (2015) (0)
- Introduction: molecular dynamics simulations (2008) (0)
- MSE 597G Lecture 6: Interatomic potentials III (2008) (0)
- Crack Propagation Simulation Tool (2014) (0)
- Atomic Picture of Plastic Deformation in Metals: Prelab Lecture (2010) (0)
- Functional derivatives for multi-scale modeling (2015) (0)
- Erratum: Continuum and molecular dynamics simulations of pore collapse in shocked β-tetramethylene tetranitramine (β-HMX) single crystals. [J. Appl. Phys. 129, 015904 (2021)] (2021) (0)
- Designing meaningful MD simulations: The lithiation of Silicon (2014) (0)
- Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics (2015) (0)
- LAMMPS Data-File Generator (2017) (0)
- Dependence of hotspot criticality on molecular structure: amorphous vs. crystalline RDX (2017) (0)
- Fragmentation of hot drops (1999) (0)
- MD-CF: A Molecular Model to Predict the Structure and Properties of PAN Based Carbon Fibers (2017) (0)
- Molexpl: a tool for ab initio data exploration and visualization (2015) (0)
- Publisher's Note: “Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations” [J. Appl. Phys. 117, 174312 (2015)] (2015) (0)
- Purdue School on High Performance and Parallel Computing (2008) (0)
- High-pressure and temperature neural network reactive force field for energetic materials. (2023) (0)
- Two-dimensional simulation of negative resistance effects using quantum moment equations (1998) (0)
- Material property prediction of thermoset polymers by molecular dynamics simulations (2014) (0)
- Melting via molecular dynamics simulations (2015) (0)
- Building Predictive Chemistry Models (2014) (0)
- Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations (2011) (0)
- Expanding Materials Selection Via Transfer Learning for High-Temperature Oxide Selection (2020) (0)
- Uncertainties of Parameters to Predictions of Polymer Properties by Molecular Simulations (2017) (0)
- Shock response of granular Ni/Al nanocomposites (2014) (0)
- Purdue University Graduate School Thesis/dissertation Acceptance Amritanshu Palaria Multi-scale Predictive Modeling of Nano-material and Realistic Electron Devices Doctor of Philosophy Multi-scale Predictive Modeling of Nano-material and Realistic Electron Devices Doctor of Philosophy Multi-scale Pr (2010) (0)
- Shock and Laser Induced Non-Equilibrium Chemistry in Molecular Energetics (2015) (0)
- Uso de simulaciones en investigación y educación en ciencia e ingeniería (2015) (0)
- Investigation of structural ordering in network forming ionic liquids: A molecular dynamics study. (2019) (0)
- Atomistic Predictions for Reaction Mechanisms, Kinetics, and Detonation Properties of the Insensitive Explosive LLM-105 (2020) (0)
- Atomistic Simulation of kinks for 1 / 2 a < 111 > Screw Dislocation in Ta (2001) (0)
- Theoretical Assesment of Phases of MgO from DFT and MD Simulations " (2000) (0)
- Charge trap distributions and correlated atomic relaxations in amorphous silica. (2012) (0)
- Atomistic picture of the shock to deflagration transition in a solid explosive: ultra-fast chemistry under non-equilibrium (2015) (0)
- A coarse-grain reactive model of RDX: Molecular resolution at the μm scale. (2022) (0)
- Homework assignment: learning about elastic constants via molecular dynamics simulations (2015) (0)
- Modeling environment-dependent atomic-level properties in complex-concentrated alloys. (2022) (0)
- Lectures on Molecular Dynamics Modeling of Materials (2008) (0)
- Dislocation Engineering in Novel Nanowire Structures (2016) (0)
- Parsimonious neural networks learn classical mechanics, its underlying symmetries, and an accurate time integrator (2020) (0)
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