# positions[].organizations[].parent[].label
Texas A&M Engineering Experiment Station (TEES)

# overview
My research interests include: computational materials science and nanotechnology with emphasis on design; characterization and development of multifunctional nano-structured materials for device and sensor applications; fundamental studies on transport phenomena (heat, mass and momentum) at nanoscale and in confined media; thermal, mechanical, electronic and magnetic properties and phase behavior of materials; materials for thermal management, power generation and energy harvesting; and development and application of multiscale simulation methods.

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Stress Corrosion Cracking And Grain Boundary Structure

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# educationAndTraining[].organization.label
Middle East Technical University - (Ankara, Ankara, Turkey)

# educationAndTraining[].organization.label
Middle East Technical University - (Ankara, Ankara, Turkey)

# educationAndTraining[].organization.label
Clemson University - (Clemson, South Carolina, United States)

# publications[].label
Coarse grain modeling of polyimide copolymers

# publications[].label
The MS-Q Force Field for Clay Minerals: Application to Oil Production

# publications[].label
Criteria for formation of metallic glasses: The role of atomic size ratio

# publications[].label
A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons.

# publications[].label
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric.

# publications[].publisher
Proceedings of the National Academy of Sciences

# publications[].label
Novel algorithms for massively parallel, long-term, simulation of molecular dynamics systems

# publications[].label
Critical behavior in spallation failure of metals

# publications[].label
Thermodynamic Study of the Neptunium-Zirconium system

# publications[].label
Influence of disorder on thermal transport properties of boron nitride nanostructures

# publications[].label
Power-law creep from discrete dislocation dynamics.

# publications[].label
Structure of PAMAM Dendrimers: Generations 1 through 11

# publications[].label
Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys

# publications[].label
High pressure structural transformation of selected metal organic frameworks - A theoretical investigation

# publications[].label
Molecular dynamics simulations of 1/2 a1 1 1 screw dislocation in Ta

# publications[].label
Molecular Dynamics Simulations of Thermal Interactions in Nanoscale Liquid Channels

# publications[].label
Effect of monomeric sequence on nanophase-segregated structure and water transport in Nafion 117

# publications[].label
Phonon engineering in carbon nanotubes by controlling defect concentration.

# publications[].label
Investigation of effective mass of carriers in Bi2Te3Sb2Te3 superlattices via electronic structure studies on its component crystals

# publications[].label
Simulation of crystallization and glass formation of binary PdAg metal alloys

# publications[].label
Tailoring thermal conductivity of silicon/germanium nanowires utilizing core-shell architecture

# publications[].label
Effect of Cu Atoms on the Band Structure of CdTe

# publications[].label
Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2

# publications[].label
Calculating the Peierls energy and Peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum

# publications[].label
A Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex Molecular Dynamics Systems.

# publications[].label
Mechanical Properties of Metal Nitrides for Radiation Resistant Coating Applications: A DFT Study

# publications[].label
Elastic constants of nickel: Variations with respect to temperature and pressure.

# publications[].label
DFT studies on ferroelectric ceramics and their alloys: BaTiO<inf>3</inf>, PbTiO<inf>3</inf>, SrTiO<inf>3</inf>, AgNbO<inf>3</inf>, AgTaO<inf>3</inf>, Pb<inf>x</inf>Ba<inf>1-x</inf>TiO<inf>3</inf> and Sr<inf>x</inf>Ba <inf>1-x</inf>TiO<inf>3</inf>

# publications[].label
Atomistic Simulation of kinks for 1/2a<111> Screw Dislocation in Ta

# publications[].label
Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

# publications[].label
O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes

# publications[].label
Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect

# publications[].label
DFT studies of sulfur induced stress corrosion cracking in nickel

# publications[].label
Thermal and mechanical properties of Pt-Rh alloys

# publications[].label
First principles studies of SnO at different structures

# publications[].label
Application of lightweight threading techniques to computational chemistry

# publications[].label
Control of thermal and electronic transport in defect-engineered graphene nanoribbons.

# publications[].label
Factors affecting molecular dynamics simulated vitreous silica structures

# publications[].label
Thermomechanical Properties of Anti-Parallel -Sheets with Bombyx mori Silk Nanostructures [Gly-Ser-Gly-Ala-Gly-Ala]n and [Gly-Ala]n

# publications[].label
Thermal conductivity of BN-C nanostructures

# publications[].label
Fast Ewald sums for general van der Waals potentials

# publications[].label
Acetonitrile confined in carbon nanotubes, part I: Structure, dynamic and transport properties

# publications[].label
High pressure phase transitions in SnO2 polymorphs by first-principles calculations

# publications[].label
First Principles Calculation of pK a Values for 5-Substituted Uracils

# publications[].label
Characterization of highly oriented polyimides using molecular simulations

# publications[].label
DFT studies on structure, mechanics and phase behavior of magnetic shape memory alloys: Ni(2)MnGa

# publications[].label
Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy

# publications[].label
Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and Self-Assembled Cyclic Peptide Nanotubes

# publications[].label
Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni

# publications[].label
Finite-temperature Anisotropic Elastic Properties of Ni-Mn-In Magnetic Shape Memory Alloy

# publications[].label
Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

# publications[].label
Dynamic response of Cu46Zr54 metallic glass to high-strain-rate shock loading: Plasticity, spall, and atomic-level structures

# publications[].label
Recent advances in simulation of dendritic polymers

# publications[].label
Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures [Phys. Rev. B 78, 121407(R) (2008)]

# publications[].label
The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics

# publications[].label
Continuous Variation of Lattice Dimensions and Pore Sizes in Metal-Organic Frameworks.

# publications[].label
Ab-initio studies of pressure induced phase transitions in BaO

# publications[].label
B3-B1 phase transition and pressure dependence of elastic properties of ZnS

# publications[].label
Characterization of polyester properties by molecular simulations techniques

# publications[].label
Investigation of thermoelectric properties of chalcogenide semiconductors from first principles

# publications[].label
Shockwave Response of Polymer and Polymer Nanocomposites

# publications[].label
Thermo-mechanical stability and strength of peptide nanostructures from molecular dynamics: self-assembled cyclic peptide nanotubes.

# publications[].label
Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application

# publications[].label
Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations

# publications[].label
Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump

# publications[].label
Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence

# publications[].label
Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description.

# publications[].label
Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures

# publications[].label
Thermal interactions in nanoscale fluid flow: molecular dynamics simulations with solid-liquid interfaces

# publications[].label
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments

# publications[].label
Ab initio studies on phase behaviour of barium titanate

# publications[].label
Journal of Computer-Aided Materials Design: Preface

# publications[].label
Ab initio study of thermoelectric transport properties of pure and doped quaternary compounds

# publications[].label
MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZED Cu NANOPARTICLES

# publications[].label
QM(DFT) and MD studies on formation mechanisms of C60 fullerenes

# publications[].label
Elastic properties of Ni2MnGa from first-principles calculations

# publications[].label
High hydrogen sorption in covalently linked carbon nanotube scaffold -a theoretical investigation

# publications[].label
DFT studies on ferroelectric ceramics and their alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTAO(3), PbxBa1-xTiO3 and Sr7(x)Ba(1-x)TiO(3)

# publications[].label
Grand Molecular Dynamics: A Method for Open Systems

# publications[].label
Molecular Dynamics Simulations of Piezoelectric Materials for Energy Harvesting Applications

# publications[].label
Multiscale Modeling of Crystalline Energetic Materials.

# publications[].label
Tailoring Thermal Conductivity of Ge/Si Core-Shell Nanowires

# publications[].label
Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper.

# publications[].label
Finite-temperature elasticity of fcc Al: Atomistic simulations and ultrasonic measurements

# publications[].label
Reply to Comment on Phase diagram of MgO from density-functional theory and molecular- dynamics simulations

# publications[].label
Pathways of bond topology transitions at the interface of silicon nanocrystals and amorphous silica matrix

# publications[].label
Density functional theory of cubic zirconia and 6-15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

# publications[].publisher
The Scientific and Technological Research Council of Turkey (TUBITAK-ULAKBIM) - DIGITAL COMMONS JOURNALS

# publications[].label
High-Pressure Methane, Carbon Dioxide, and Nitrogen Adsorption on Amine-Impregnated Porous Montmorillonite Nanoclays

# publications[].label
Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation

# publications[].label
Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors

# publications[].label
Dynamic simulations of water at constant chemical potential

# publications[].label
Lattice Dynamics and Second and Third Order Elastic Constants of Iron at Elevated Pressures

# publications[].label
Analysis of strain fields in silicon nanocrystals

# publications[].label
Influence of Core-Shell Architecture Parameters on Thermal Conductivity of Si-Ge Nanowires

# publications[].label
Melting of a repulsive screened Coulomb system in two dimensions: Effect of corrugation.

# publications[].label
Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys

# publications[].label
Thermo-mechanical properties of a piezoelectric polyimide carbon nanotube composite: Assessment of composite theories

# publications[].label
Third-order elastic constants from molecular dynamics: Theory and an example calculation.

# publications[].label
Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry

# publications[].label
Chapter 5 Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations

# publications[].label
Structural, thermodynamical, and transport properties of undercooled binary Pd-Ni alloys

# publications[].label
MPiSIM: Massively parallel simulation tool for metallic system

# publications[].label
Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

# publications[].label
Simulation studies on hydrogen sorption and its thermodynamics in covalently linked carbon nanotube scaffold.

# publications[].label
Fundamental Study of Hydrogen Segregation at Vacancy and Grain Boundary   in Palladium

# publications[].label
The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations

# publications[].label
Fluorescence Enhancement in the Solid State by Isolating Perylene Fluorophores in Metal-Organic Frameworks.

# publications[].label
Pressure Induced Phase Transformations in Silica

# publications[].label
Wetting of crystalline polymer surfaces: A molecular dynamics simulation

# publications[].label
Phase diagram of MgO from density-functional theory and molecular-dynamics simulations

# publications[].label
Plasticity in Cu(111)/Cu46Zr54 glass nanolaminates under uniaxial compression

# publications[].label
Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass

# publications[].label
Conformation and proton configuration of pyrimidine deoxynucleoside oxidation damage products in water.

# publications[].label
Molecular Dynamics Studies on Glass Formation of Pd-Ni Alloys by Rapid Quenching

# publications[].label
Molecular dynamics simulations of supercooled liquid metals and glasses

# publications[].label
Studies of fullerenes and carbon nanotubes by an extended bond order potential

# publications[].label
Structure, Melting and Dynamics of Screened Coulomb Systems in 2DRole of Substrate Corrugation

# publications[].label
Molecular dynamics simulations of thermal resistance at the liquid-solid interface.

# publications[].label
Report from the third workshop on future directions of solid-state chemistry: The status of solid-state chemistry and its impact in the physical sciences

# publications[].label
Elastic constants of sodium from molecular dynamics.

# publications[].label
Kinks in the a/2111 screw dislocation in Ta

# publications[].label
Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties

# publications[].label
First principles multiscale modeling of physico-chemical aspects of tribology

# publications[].label
First principles force field for metallic tantalum

# publications[].label
Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure

# publications[].label
The analysis of the stress corrosion effects for H atom in the symmetrical tilt Ni Sigma 5 (012) grain boundary structure

# publications[].label
Thermodynamical and mechanical properties of PdAg alloys

# publications[].label
Multiscale Modeling for Process Safety Applications

# publications[].label
Transferability of Sutton-Chen Potential Parameters in Au-Ni Binary Metal Alloys

# publications[].label
Predicting Van der Waals Heterostructures by a Combined Machine Learning and Density Functional Theory Approach.

# publications[].label
On the limitations of the DFT plus U approach to energetics of actinides

# publications[].label
Thermal conductivity of diamond and related materials from molecular dynamics simulations

# publications[].label
Ion irradiation effects in nanocrystalline TiN coatings

# publications[].label
A method for modeling icosahedral virions: Rotational symmetry boundary conditions

# publications[].label
Thermal and mechanical properties of Cu-Au intermetallic alloys

# publications[].label
Mechanical Response of High Performance Polymers: Abpbo, Abpbi and Abpbt

# publications[].label
Molecular dynamics modeling of stishovite

# publications[].label
Electrophoretic Transport of Na(+) and K(+) Ions Within Cyclic Peptide Nanotubes.

# publications[].label
Understanding Noncovalent Absorption and Packing of 1-Pyrene Butanoic Acid Succinimidyl Ester on Single Walled Carbon Nanotubes

# publications[].label
Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures

# publications[].label
Temperature dependence of flexoelectricity in BaTiO3 and SrTiO3 perovskite nanostructures

# publications[].label
Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures

# publications[].label
Computational Studies on Mechanical Properties of Carbon Nanotori

# publications[].label
Atomic-scale insights into structural and thermodynamic stability of spherical Al@Ni and Ni@Al core-shell nanoparticles

# publications[].label
MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZEDCuNANOPARTICLES

# publications[].label
STRUCTURAL AND DYNAMICAL PROPERTIES OF LIQUID PDAG ALLOYS

# publications[].label
Erratum: Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B 71, 224208 (2005)]

# publications[].label
Thermal conductivity of Si-Ge quantum dot superlattices.

# publications[].label
Strain Rate Induced Amorphization in Metallic Nanowires

# publications[].label
Equilibrium limit of thermal conduction and boundary scattering in nanostructures.

# publications[].label
Atomistic structure simulation of silicon nanocrystals driven with suboxide penalty energies.

# publications[].label
Thermal conductivity of carbon nanotubes

# publications[].label
Deformation behavior of FCC crystalline metallic nanowires under high strain rates

# publications[].label
Insights from theoretical calculations on structure, dynamics, phase behavior and hydrogen sorption in nanoporous metal organic frameworks

# publications[].label
Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

# publications[].label
Multiscale Modeling From Atoms to Devices

# publications[].label
Diamond and polycrystalline diamond for MEMS applications: Simulations and experiments

# publications[].label
Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation

# publications[].label
Thermal and mechanical properties of some fcc transition metals

# publications[].label
Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals

# publications[].label
Electronic structure of the thermoelectric materials Bi2Te3 and Sb2Te3 from first-principles calculations

# publications[].label
Molecular dynamics simulations to compute the bulk response of amorphous PMMA

# publications[].label
Strong configurational dependence of elastic properties for a binary model metallic glass

# publications[].label
MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZED Cu NANOPARTICLES

# publications[].label
Thermophysical Properties of Anti-Parallel -Sheets with Bombyx mori Silk Nanostructures [Gly-Ser-Gly-Ala-Gly-Ala]n and [Gly-Ala]n

# publications[].label
The effects of boron impurity atoms on nickel  5 (012) grain boundary by first principles calculations

# publications[].publisher
World Academy of Materials and Manufacturing Engineering

# publications[].label
Anisotropic behavior of energetic materials at elevated pressure and temperature

# publications[].label
Phonon dispersions and elastic constants of disordered Pd-Ni alloys

# publications[].label
Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals

# publications[].label
Simulation of thermal stability and friction: a lubricant confined between monolayers of wear inhibitors on iron oxide

# publications[].label
Atomistic simulations of kinks in 1/2a111 screw dislocations in bcc tantalum

# publications[].label
Dynamic Charge Equilibration-Morse stretch force field: application to energetics of pure silica zeolites.

# publications[].label
Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box

# publications[].label
Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations

# publications[].label
Mechanical and electronic properties of CeO2, ThO2, and (Ce,Th)O-2 alloys

# publications[].label
On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics.

# publications[].label
Multiscale modeling and simulation methods with applications to dendritic polymers

# publications[].label
Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy

# publications[].label
Structural Properties of Stage-2 Alkali-Metal Graphite Interclation Compounds

# publications[].label
Dielectric properties of acetonitrile confined in carbon nanotubes

# publications[].label
A Case Study on Metal-Ceramic Interfaces: Wetting of Alumina by Molten Aluminum

# publications[].label
Influence of repeating sequence on structural and thermal stability of crystalline domain of bombyx mori silk fibroin

# publications[].label
Sugar, water and free volume networks in concentrated sucrose solutions

# publications[].label
Crack propagation in a Tantalum nano-slab

# publications[].label
Ionic overlayers on corrugated surfaces I: Structure

# publications[].label
Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading

# publications[].label
Effect of Solvent and pH on the Structure of PAMAM Dendrimers

# publications[].label
Computational Materials Chemistry at the Nanoscale

# publications[].label
A multiscale approach for modeling crystalline solids

# publications[].label
Physical properties of Cu nanoparticles: A molecular dynamics study

# publications[].label
Erratum: A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons

# publications[].label
Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes

# publications[].label
First principles lattice dynamics study of SnO2 polymorphs

# publications[].label
Influence of H-Content on Thermo-Mechanical Properties of NiAl Alloys

# publications[].label
Atomic simulations of kinetic friction and its velocity dependence at AlAl and -Al2O3-Al2O3 interfaces

# publications[].label
Shock compression and spallation of palladium bicrystals with a Sigma 5 grain boundary

# publications[].label
Ionic Overlayers on Corrugated Surfaces II: Melting

# publications[].label
Theoretical studies on VPI-5. 3. The MS-Q force field for aluminophosphate zeolites

# publications[].label
Characterization of thermal transport in low-dimensional boron nitride nanostructures

# publications[].label
Adhesion and nonwetting-wetting transition in the Al/-Al2O3 interface

# publications[].label
Electronic transport properties of SrTiO3 and its alloys: Sr1-xLaxTiO3 and SrTi1-xMxO3 (M = Nb, Ta)

# publications[].label
Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117

# publications[].label
STABILITY AND MECHANICAL PROPERTIES OF {A(x)A '((1-x))}{ByB '((1-y))}O-3 CERAMICS

# publications[].label
Molecular dynamics with a variable number of molecules

# publications[].label
A Molecular Dynamics Study of the Low-Temperature Structure of RbC24 Stage-2 Graphite Intercalation Compound

# publications[].label
Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations

# publications[].label
Assessment of thermoelectric performance of Cu2ZnSnX4, X=S, Se, and Te

# publications[].label
Domains and domain walls in graphite intercalation compounds.

# publications[].label
Computational studies on mechanical and thermal properties of carbon nanotube based nanostructures

# publications[].label
The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide

# publications[].label
Generalized extended empirical bond-order dependent force fields including nonbond interactions

# publications[].label
Viscous heating in nanoscale shear driven liquid flows

# publications[].label
Origin of static friction and its relationship to adhesion at the atomic scale

# publications[].label
Thermal transport properties of MoS2 and MoSe2 monolayers.

# publications[].label
Fundamental studies on stress-corrosion cracking in iron and underlying mechanisms

# publications[].label
Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni

# publications[].label
Molecular modelling of dendrimers for nanoscale applications

# publications[].label
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frchet polyaryl ethereal dendrimer and linear PTFE.

# publications[].label
Melting and crystallization in Ni nanoclusters: The mesoscale regime

# publications[].label
Structural and mechanical properties of ZnTe in the zincblende phase

# researcherOn[].label
EAGER: Interaction of Smart Materials for Transparent, Self-regulating Building Skins

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
International Institute on Multifunctional Materials for Energy Conversion (IIMEC)

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# streetAddress
Texas A&M University; Materials Science & Engineering; 3003 TAMU

# organizations[]
Texas A&M Engineering Experiment Station (TEES)

# schools[]
Texas A&M Engineering Experiment Station (TEES)

# inTheNews[].label
Texas A&M Researchers Enabling Buildings To 'Breathe'

# etdChairOf[].label
Silva Hernandez, Carlos Ardenis A. (2011-08). Molecular Dynamic Simulation of Thermo-Mechanical Properties of Ultra-Thin Poly(methyl methacrylate) Films. Doctoral Dissertation.

# etdChairOf[].label
Njoroge, Jean L (2013-08). Atomistic Simulation of Graphene-Polyurethane Nanocomposite for Use in Ballistic Applications. Doctoral Dissertation.

# etdChairOf[].label
Shukla, Abhinav (2020-08). Modelling and Simulation Study of Electro-thermal Characteristics and Emitted Light Characteristics in Solid State Incandescent Light Emitting Devices. Master's Thesis.

# etdChairOf[].label
Huang, Lan (2019-10). Theoretical Studies on Temperature-Induced Molecular Rearrangement of Ionic Liquids Under Nanoconfinement. Doctoral Dissertation.

# etdChairOf[].label
Kim, Bo Hung (2010-07). Molecular Dynamics Simulations of Heat Transfer In Nanoscale Liquid Films. Doctoral Dissertation.

# etdChairOf[].label
Leng, Han (2017-12). ATOMISTIC SIMULATIONS OF HYDROGEN EMBRITTLEMENT IN PALLADIUM. Doctoral Dissertation.

# etdChairOf[].label
Mantilla, Ivan (2012-10). Accurate Measurements and Modeling of the PpT Behavior of Pure Substances and Natural Gas-Like Hydrocarbon Mixtures. Doctoral Dissertation.

# etdChairOf[].label
Chen, Di (2012-10). Molecular Dynamics Simulation of Damage Cascade Formation in Ion Bombarded Solids. Master's Thesis.

# etdChairOf[].label
Araujo, Roy A. (2010-01). Metal Nitride Diffusion Barriers for Copper Interconnects. Doctoral Dissertation.

# etdChairOf[].label
Kinaci, Alper (2013-05). Molecular Level Assessment of Thermal Transport and Thermoelectricity in Materials: From Bulk Alloys to Nanostructures. Doctoral Dissertation.