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

# 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

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3407 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[]
3407 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[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials 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[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials 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[]
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[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d (nitrd)

# keywords[]
Machine Learning And Artificial Intelligence

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# 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[]
3407 Theoretical And Computational Chemistry

# keywords[]
Endothermic And Exothermic Degradation Reactions

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Proton Exchange Membrane (pem) Electrolyzers

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials 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[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Oxidative Hydroquinone Chemisorption On Pd (111) Electrode

# keywords[]
Benzoquinone Chemisorption On Pd(111) Electrode

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Lithium-sulfur Batteries Ab Initio Molecular Dynamics

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Proton Exchange Membrane Water Electrolysis

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
4012 Fluid Mechanics And Thermal Engineering

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# 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[]
Coordinatively Unsaturated Metal Sites (cums)

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Networking And Information Technology R&d (nitrd)

# keywords[]
Machine Learning And Artificial Intelligence

# 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[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# educationAndTraining[].organization.label
The University of Texas at Austin - (Austin, Texas, United States)

# awardsAndHonors[].label
Faculty Early Career Development (CAREER) Program

# publications[].label
Design of oxygen reduction bimetallic catalysts: ab-initio-derived thermodynamic guidelines.

# publications[].label
Associations of Alkyl Carbonates: Intermolecular CHO Interactions

# publications[].label
The passivity of lithium electrodes in liquid electrolytes for secondary batteries

# publications[].label
Multipoint interactions enhanced CO2 uptake: a zeolite-like zinc-tetrazole framework with 24-nuclear zinc cages.

# publications[].label
Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications.

# publications[].label
Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic-Zincophobic Interfacial Layers and Interrupted Hydrogen-Bond Electrolytes.

# publications[].label
Temperature and Density Effects on an SN2 Reaction in Supercritical Water

# publications[].label
Density functional theory approach for improving the catalytic activity of a biomimetic model based on the Fe-only hydrogenase active site

# publications[].label
Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces.

# publications[].label
Temperature effect on the nucleation of graphene on Cu (111).

# publications[].label
Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries.

# publications[].label
Small-Molecule Activation Driven by Confinement Effects

# publications[].label
Challenges in the Design of Active and Durable Alloy Nanocatalysts for Fuel Cells

# publications[].label
Pt(II) complexation and nanoparticle cluster formation in poly(amidoamine) G2-OH dendrimers

# publications[].label
Carbon Adsorption and Absorption in the (111) L12 Fe3Al Surface

# publications[].label
Understanding Activity and Durability of Core/Shell Nanocatalysts for Fuel Cells

# publications[].label
Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries

# publications[].label
Synthesis, characterization, and post-synthetic modification of a micro/mesoporous zirconium-tricarboxylate metal-organic framework: towards the addition of acid active sites

# publications[].label
Effects of confinement on small water clusters structure and proton transport.

# publications[].label
Structure of Supported and Unsupported Catalytic Rh Nanoparticles: Effects on Nucleation of Single-Walled Carbon Nanotubes.

# publications[].label
Linking Solvation Equilibrium Thermodynamics to Electrolyte Transport Kinetics for Lithium Batteries.

# publications[].label
Impacts of Surface Reconstruction and Metal Dissolution on Ru1-x Ti x O2 Acidic Oxygen Evolution Electrocatalysts.

# publications[].label
Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction.

# publications[].label
Density Functional Study of Benzoquinone Sulfonate Adsorbed on a Pd(111) Electrode Surface

# publications[].label
p-n Junction at the Interface between Metallic Systems.

# publications[].label
Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries

# publications[].label
Ab initio and molecular simulation of viscoelastic surfactants solutions: Effect of counter ions

# publications[].label
Polysulfide reduction and Li2S phase formation in the presence of lithium metal and solid electrolyte interphase layer

# publications[].label
Reactivity at the Lithium-Metal Anode Surface of Lithium-Sulfur Batteries

# publications[].label
Complexation of Cu(II) Ions with the lowest generation poly(amido-amine)-OH dendrimers: a molecular simulation study.

# publications[].label
Examination of the Approximations Used in Determining the Isosteric Heat of Adsorption from the ClausiusClapeyron Equation

# publications[].label
Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes.

# publications[].label
Structure and Dynamics of Carbon Dioxide, Nitrogen, Water, and Their Mixtures in Metal Organic Frameworks

# publications[].label
Hydrogen evolution reaction mechanism on Ti3C2 MXene revealed by in situ/operando Raman spectroelectrochemistry.

# publications[].label
Modeling solid-electrolyte interfacial phenomena in silicon anodes

# publications[].label
Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures

# publications[].label
Effects of Confinement on Oxygen Adsorbed between Pt(111) Surfaces

# publications[].label
Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion.

# publications[].label
Investigation of the Vibrational Properties of 2D Titanium Nitride MXene Using DFT

# publications[].label
Characterization of Metal Nanocatalyst State and Morphology during Simulated Single-Walled Carbon Nanotube Growth

# publications[].label
Reduction mechanisms of ethylene carbonate on si anodes of lithium-ion batteries: effects of degree of lithiation and nature of exposed surface.

# publications[].label
Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation.

# publications[].label
Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures

# publications[].label
Molecular simulation of a chemical reaction in supercritical water

# publications[].label
Porous materials with pre-designed single-molecule traps for CO selective adsorption.

# publications[].label
Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components

# publications[].label
Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface

# publications[].label
Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures.

# publications[].label
Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms

# publications[].label
Ab initio study of the lowest energy conformers and IR spectra of poly(amidoamine)-G0 dendrimers

# publications[].label
Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated complexation.

# publications[].label
Computational Studies of Lithium Intercalation in Model Graphite in the Presence of Tetrahydrofuran

# publications[].label
Continuum Electrostatics Model for Ion Solvation and Relative Acidity of HCl in Supercritical Water

# publications[].label
Origin of Excess Irreversible Capacity in Lithium-Ion Batteries Based on Carbon Nanostructures

# publications[].label
Evolution of Structure and Activity of Alloy Electrocatalysts during Electrochemical Cycles: Combined Activity, Stability, and Modeling Analysis of PtIrCo(7:1:7) and Comparison with PtCo(1:1)

# publications[].label
Molecular Dynamics Simulations of Surface Oxidation on Pt(111) and Pt/PtCo/Pt3Co(111)

# publications[].label
Nucleation of graphene and its conversion to single-walled carbon nanotubes.

# publications[].label
Methane dehydrogenation on Cu and Ni surfaces with low and moderate oxygen coverage

# publications[].label
Long-Chain Polysulfide Retention at the Cathode of Li-S Batteries

# publications[].label
Computational Study of the Evolution of Ni-Based Catalysts during the Dry Reforming of Methane

# publications[].label
Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni

# publications[].label
Ab initio study of hydration and binding energies for Mx+(H2O)n.mH2O clusters (M=Ca2+, Mg2+, Na+, n=1-9, m=1-12) in carbonate reservoirs

# publications[].label
Modeling electrochemical decomposition of fluoroethylene carbonate on silicon anode surfaces in lithium ion batteries

# publications[].label
Effect of the Metal-Substrate Interaction Strength on the Growth of Single-Walled Carbon Nanotubes

# publications[].label
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: how does vinylene carbonate play its role as an electrolyte additive?

# publications[].label
Second virial coefficients of molecules absorbed in spherical cavities and slitlike micropores

# publications[].label
First-principles calculations of oxidation potentials of electrolytes in lithium-sulfur batteries and their variations with changes in environment.

# publications[].label
Surface segregation and stability of core-shell alloy catalysts for oxygen reduction in acid medium.

# publications[].label
Understanding Ionic Diffusion through SEI Components for Lithium-Ion and Sodium-Ion Batteries: Insights from First-Principles Calculations

# publications[].label
Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubes.

# publications[].label
Electrolyte Materials - Issues and Challenges

# publications[].label
Towards Next Generation Lithium-Sulfur Batteries: Non-Conventional Carbon Compartments/Sulfur Electrodes and Multi-Scale Analysis

# publications[].label
Vibrational Property Tuning of MXenes Revealed by Sublattice N Reactivity in Polar and Nonpolar Solvents.

# publications[].label
Exploring the acid catalyzed isomerization of phenanthrene under confinement in mordenite

# publications[].label
Formation and Growth Mechanisms of Solid-Electrolyte lnterphase Layers in Rechargeable Batteries

# publications[].label
Large areal capacity and dendrite-free anodes with long lifetime enabled by distributed lithium plating with mossy manganese oxides

# publications[].label
Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(111)

# publications[].label
Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO2

# publications[].label
Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li+ interactions and Li+ transport mechanism

# publications[].label
Solvent reduction on Si anodes of Li-ion batteries

# publications[].label
Mesoscale Understanding of Lithium Electrodeposition for Intercalation Electrodes

# publications[].label
Building multiple adsorption sites in porous polymer networks for carbon capture applications

# publications[].label
Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

# publications[].label
Reactivity and stability against dissolution of bimetallic nanocatalysts

# publications[].label
Can single-walled carbon nanotube diameter be defined by catalyst particle diameter?

# publications[].label
(Digital Presentation) Investigating the Origin of the Large HER Overpotential of Ti3C2 Using in-Situ/Operando Raman Spectroelectrochemistry

# publications[].label
Adsorption and 2-Dimensional Association of Lithium Alkyl Dicarbonates on the Graphite Surface through O-Li+ (arene) Interactions

# publications[].label
Surface Adsorption and Stabilization Effect of Iridium in Pt-based Alloy Catalysts for PEM Fuel Cell Cathodes

# publications[].label
Electron transport study through SEI layer formed on Si anodes

# publications[].label
Structure and dynamics of graphite-supported bimetallic nanoclusters

# publications[].label
The effect of pore geometry on adsorption behavior

# publications[].label
Low-energy selective capture of carbon dioxide by a pre-designed elastic single-molecule trap.

# publications[].label
Anisotropic Electron-Phonon Coupling in Colloidal Layered TiS2 Nanodiscs Observed via Coherent Acoustic Phonons

# publications[].label
Reduction mechanisms of organic solvents and additives on Si anodes: Effects of degree of lithiation and nature of exposed surface

# publications[].label
Theoretical Studies of Energetics and Diffusion of Aromatic Compounds in Supercritical Carbon Dioxide

# publications[].label
Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces

# publications[].label
Chapter 1 Electrical characteristics of bulk-molecule interfaces

# publications[].label
Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution

# publications[].label
Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium

# publications[].label
Experimental and theoretical study of NiMoW, NiMo, and NiW sulfide catalysts supported on an Al-Ti-Mg mixed oxide during the hydrodesulfurization of dibenzothiophene

# publications[].label
Dissolution-Resistant Core-Shell Materials for Acid Medium Oxygen Reduction Electrocatalysts

# publications[].label
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

# publications[].label
Test of a mechanism for O <inf>2</inf> electroreduction on Pt (111) via dynamic Monte Carlo simulations

# publications[].label
Mesoscale Elucidation of Solid Electrolyte lnterphase Layer Formation in Li-Ion Battery Anode

# publications[].label
Theoretical infrared and terahertz spectra of an RDX/aluminum complex.

# publications[].label
DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface

# publications[].publisher
American Association for the Advancement of Science (AAAS)

# publications[].label
Oxygen evolution in Co-doped RuO2 and IrO2: Experimental and theoretical insights to diminish electrolysis overpotential

# publications[].label
Ethanol reforming on Co(0001) surfaces: a density functional theory study.

# publications[].label
Effect of Confinement on PVT Properties of Hydrocarbons in Shale Reservoirs

# publications[].label
Dynamics of the Lithiation and Sodiation of Silicon Allotropes: From the Bulk to the Surface

# publications[].label
Growth of Carbon Nanostructures on Cu Nanocatalysts

# publications[].label
Influence of sp(3)-sp(2) Carbon Nanodomains on Metal/Support Interaction, Catalyst Durability, and Catalytic Activity for the Oxygen Reduction Reaction.

# publications[].label
Geometric and Electronic Confinement Effects on Catalysis

# publications[].label
Effects of Solid Electrolyte Interphase Components on the Reduction of LiFSI over Lithium Metal.

# publications[].label
Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory

# publications[].label
Sulfurized Polyacrylonitrile for High-Performance Lithium-Sulfur Batteries: In-Depth Computational Approach Revealing Multiple Sulfur's Reduction Pathways and Hidden Li+ Storage Mechanisms for Extra Discharge Capacity.

# publications[].label
Chemical environment effects on the atomic oxygen absorption into pt(111) subsurfaces

# publications[].label
Molecular dynamics studies of a model polymercatalystcarbon interface

# publications[].label
Solvation pressures for simple fluids in micropores

# publications[].label
Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 2. Relative Acidity of HCl

# publications[].label
Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals.

# publications[].label
Solvation vs. surface charge transfer: an interfacial chemistry game drives cation motion.

# publications[].label
LOW ENERGY OF ACTIVATION LITHIUM-ION CONDUCTING CHANNEL

# publications[].label
Pt(II) metal complex uptake by PAMAM dendrimers: A computational study

# publications[].label
Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

# publications[].label
Platinum testbeds: interaction with oxygen.

# publications[].label
Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation.

# publications[].label
Correlation of Experimental Phase Equilibria in a 5-Component Microemulsion System with a Phenomenological Model

# publications[].label
Evaluation of dry reforming reaction catalysts via computational screening

# publications[].label
Density functional theory: Further applications

# publications[].label
Dealloying of platinum-based alloy catalysts: Kinetic Monte Carlo simulations

# publications[].label
Combined ab initio and experimental study of A2+L21 coherent equilibria in the Fe-Al-X (X = Ti, Nb, V) systems

# publications[].label
Self-Supported Hydrous Iridium-Nickel Oxide Two-Dimensional Nanoframes for High Activity Oxygen Evolution Electrocatalysts

# publications[].label
Formation of Multilayer Graphene Domains with Strong Sulfur-Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium-Sulfur Battery Cathodes.

# publications[].label
Chemical and mechanical degradation and mitigation strategies for Si anodes

# publications[].label
Water Effects on Postcombustion CO2 Capture in Mg-MOF-74

# publications[].label
Atomic Resolution Single Walled Carbon Nanotube Nucleation Steps on Faceted Catalyst Particle Reveal Potential for Chirality Control

# publications[].label
Insights into lithium ion deposition on lithium metal surfaces.

# publications[].label
A LatticeGas Model Study of Lithium Intercalation in Graphite

# publications[].label
Interfacial Electrochemical Lithiation and Dissolution Mechanisms at a Sulfurized Polyacrylonitrile Cathode Surface.

# publications[].label
Exploring the Mechanisms of LiNiO2 Cathode Degradation by the Electrolyte Interfacial Deprotonation Reaction.

# publications[].label
Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts

# publications[].label
Understanding catalysed growth of single-wall carbon nanotubes.

# publications[].label
Size effect on the stability of Cu-Ag nanoalloys

# publications[].label
Effects of Dimethyl Disulfide Cosolvent on Li-S Battery Chemistry and Performance

# publications[].label
Structure and dynamics of dendrimer encapsulated nanoparticles in aqueous solutions

# publications[].label
Theory of Adsorption of Trace Components

# publications[].label
Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111).

# publications[].label
Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation

# publications[].label
Direct in-situ measurement of electrical properties of solid electrolyte  interphase on lithium metal anode

# publications[].label
Localized high concentration electrolyte behavior near a lithium-metal anode surface

# publications[].label
Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes.

# publications[].label
Kinetic Model of Surface Segregation in Pt-Based Alloys.

# publications[].label
The Structure of Benzoquinone Chemisorbed on Pd(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory

# publications[].label
Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries.

# publications[].label
A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces

# publications[].label
(Invited) Understanding Macroscopic Battery Degradation Observations through Ab Initio Theory, Atomistic and Coarse-Grained Simulations, and Experiments

# publications[].label
Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V2O5 Double Layers.

# publications[].label
The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes.

# publications[].label
Effect of Subsurface Vacancies on Oxygen Reduction Reaction Activity of Pt-Based Alloys

# publications[].label
Surface microenvironment engineering of black V2O5 nanostructures for visible light photodegradation of methylene blue

# publications[].label
Theoretical and experimental investigations of the Li storage capacity in single-walled carbon nanotube bundles

# publications[].label
Local surface structure effect on reactivity of molecules confined between metallic surfaces.

# publications[].label
Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes.

# publications[].label
A solid electrolyte interphase to protect the sulfurized polyacrylonitrile (SPAN) composite for Li-S batteries: computational approach addressing the electrolyte/SPAN interfacial reactivity

# publications[].label
Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium-Sulfur Batteries

# publications[].label
Effect of solid electrolyte interphase on the reactivity of polysulfide over lithium-metal anode

# publications[].label
Pd-Ru pair on Pt surface for promoting hydrogen oxidation and evolution in alkaline media.

# publications[].label
Catalytic Activity and Electrochemical Stability of Ru1-xMxO2 (M = Zr, Nb, Ta): Computational and Experimental Study of the Oxygen Evolution Reaction.

# publications[].label
Molecular dynamics simulations of cinchonidine-modified platinum in ethanol: comparisons with surface studies

# publications[].label
Platinum nanoclusters on graphite substrates: a molecular dynamics study

# publications[].label
Direct in situ measurements of electrical properties of solid-electrolyte interphase on lithium metal anodes.

# publications[].label
Roles of Proton and Electric Field in the Electroreduction of O2 on Pt(111) Surfaces: Results of an Ab-Initio Molecular Dynamics Study

# publications[].label
Mesoscale Anatomy of Dead Lithium Formation

# publications[].label
Effects of Precursor Type on the CVD Growth of Single-Walled Carbon Nanotubes

# publications[].label
Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development.

# publications[].label
Open Framework Allotropes of Silicon: Potential Anode Materials for Na and Li-ion Batteries

# publications[].label
Supercritical phase behaviour: Description of the solubility of binary solid mixtures in a supercritical solvent with a lattice gas model

# publications[].label
Effect of Confinement on Pressure/Volume/Temperature Properties of Hydrocarbons in Shale Reservoirs

# publications[].label
Dendrimer-tetrachloroplatinate precursor interactions. 2. Noncovalent binding in PAMAM outer pockets.

# publications[].label
Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries

# publications[].label
Mesoscale Evaluation of Titanium Silicide Monolayer as a Cathode Host Material in Lithium-Sulfur Batteries

# publications[].label
Local Surface Modulation Activates Metal Oxide Electrocatalyst for Hydrogen Evolution: Synthesis, Characterization, and DFT Study of Novel Black ZnO

# publications[].label
Li2S Film Formation on Lithium Anode Surface of Li-S batteries.

# publications[].label
Atomic oxygen absorption into Pt-based alloy subsurfaces

# publications[].label
Spectroelectrochemical Probing of the Strong Interaction between Platinum Nanoparticles and Graphitic Domains of Carbon

# publications[].label
Why Porous Materials Have Selective Adsorptions: A Rational Aspect from Electrodynamics.

# publications[].label
Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex

# publications[].label
Role of the catalyst in the growth of single-wall carbon nanotubes.

# publications[].label
On the role of surface oxygen during nascent single-walled carbon nanotube cap spreading and tube nucleation on iron catalysts

# publications[].label
Theoretical analysis of reactivity on Pt(111) and Pt-Pd(111) alloys

# publications[].label
In situ optical measurement of the rapid Li intercalation and deintercalation dynamics in colloidal 2D layered TiS2 nanodiscs.

# publications[].label
Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

# publications[].label
DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries.

# publications[].label
Atomic scale study of silver sulfide leaching with cyanide and thiourea

# publications[].label
In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li-S Batteries

# publications[].label
Theoretical Insights into the Reductive Decompositions of Propylene Carbonate and Vinylene Carbonate: Density Functional Theory Studies

# publications[].label
Modeling oxidation of Pt-based alloy surfaces for fuel cell cathode electrocatalysts

# publications[].label
Response of Metal Sites toward Water Effects on Postcombustion CO2 Capture in Metal-Organic Frameworks

# publications[].label
Hole Polaron Diffusion in the Final Discharge Product of Lithium-Sulfur Batteries

# publications[].label
Insights into the Li Intercalation and SEI Formation on LiSi Nanoclusters

# publications[].label
Stability of Pt Monolayers on Ir-Co Cores with and without a Pd Interlayer

# publications[].label
Reduction mechanisms of additives on Si anodes of Li-ion batteries.

# publications[].label
Nanotube nucleation versus carbon-catalyst adhesion--probed by molecular dynamics simulations.

# publications[].label
Phase Behavior of Methane-Ethane Mixtures in Nanopores

# publications[].label
Ion mobility and solvation complexes at liquid-solid interfaces in dilute, high concentration, and localized high concentration electrolytes

# publications[].label
Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix

# publications[].label
Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments

# publications[].label
LiOH Formation from Lithium Peroxide Clusters and the Role of Iodide Additive

# publications[].label
Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt(111) surface in the presence of hydrated hydronium (H3O)(+)(H2O)2: direct or series pathway?

# publications[].label
Stability studies of platinum-based alloy catalysts for fuel cells using kinetic Monte Carlo simulations

# publications[].label
Classical molecular dynamics on composite systems of clathrate-methane-water-kinetic inhibitor

# publications[].label
(Digital Presentation) Elucidating the Charge Storage Mechanism on Ti3C2 MXene through in-Situ/Operando Raman Spectroelectrochemistry

# publications[].label
Theoretical studies of oxygen reduction intermediates on Pt-Co alloys

# publications[].label
Calculated Reduction Potentials of Electrolyte Species in Lithium-Sulfur Batteries

# publications[].label
Associations of Lithium Alkyl Dicarbonates through OLiO Interactions

# publications[].label
Ion motion and charge transfer through a solid-electrolyte interphase: an atomistic view

# publications[].label
Ab initio and classical molecular dynamics studies of the dilithium phthalocyanine/pyrite interfacial structure

# publications[].label
Computational studies for understanding and developing silicon anodes

# publications[].publisher
Institution of Engineering and Technology (IET)

# publications[].label
SEI formation mechanisms and Li plus dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to-anode ratio

# publications[].label
Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes.

# publications[].label
Li intercalation capacity of Fe-phthalocyanine

# publications[].label
Catalyzed growth of nascent caps of single-wall carbon nanotubes of various chiralities

# publications[].label
Li2S growth on graphene: Impact on the electrochemical performance of Li-S batteries.

# publications[].label
Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes.

# publications[].label
A structure and activity relationship for single-walled carbon nanotube growth confirmed by in situ observations and modeling.

# publications[].label
Interactions of platinum clusters with a graphite substrate.

# publications[].label
Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids

# publications[].label
Nanoporous metal catalysts: Synthesis, activity, and stability

# publications[].label
Monte Carlo Simulation of CuNi Nanoclusters: Surface Segregation Studies

# publications[].label
Theoretical study on the properties of linear and cyclic amides in gas phase and water solution.

# publications[].label
Dendrimer-tetrachloroplatinate precursor interactions. 1. Hydration of Pt(II) species and PAMAM outer pockets.

# publications[].label
Preface-Mathematical Modeling of Electrochemical Systems at Multiple Scales In Honor of Professor Richard Alkire

# publications[].label
Surface segregation of core atoms in core-shell structures

# publications[].label
Ethylene Carbonate Reduction on Lithiated Surfaces of Hydroxylated Amorphous Silicon Dioxide

# publications[].label
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium

# publications[].label
Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory.

# publications[].label
How Impurities Affect CO2 Capture in Metal-Organic Frameworks Modified with Different Functional Groups

# publications[].label
Oxygen adsorption and surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys

# publications[].label
Computational Studies of the Interactions of Oxygen with Platinum Clusters

# publications[].label
Synergistic Effect of Graphene Oxide for Impeding the Dendritic Plating of Li

# publications[].label
Evaluation of the impact of H2O, O2, and SO2 on postcombustion CO2 capture in metal-organic frameworks.

# publications[].label
Role of Iridium in Pt-based Alloy Catalysts for the ORR: Surface Adsorption and Stabilization Studies

# publications[].label
A computational approach to characterize formation of a passivation layer in lithium metal anodes

# publications[].label
Effects of substrate, temperature, and pressure on catalyzed Swnt growth stages

# publications[].label
Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3.

# publications[].label
Theoretical studies of oxygen reduction intermediates on Pt - Co alloys

# publications[].label
First principles calculation of L21+A2 coherent equilibria in the Fe-Al-Ti system

# publications[].label
Theoretical study of the decomposition mechanism of a free radical initiator and solvent effects on the reaction

# publications[].label
Surface properties and dissolution trends of Pt3M alloys in the presence of adsorbates

# publications[].label
First-principles explorations of the electrochemical lithiation dynamics of a multilayer graphene nanosheet-based sulfur-carbon composite

# publications[].label
First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution

# publications[].label
Effects of charged interfaces on electrolyte decomposition at the lithium metal anode

# publications[].label
Species Distribution During Solid Electrolyte Interphase Formation on Lithium Using MD/DFT-Parameterized Kinetic Monte Carlo Simulations

# publications[].label
Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt

# publications[].label
Elucidating Oligomer-Surface and Oligomer-Oligomer Interactions at a Lithiated Silicon Surface

# publications[].label
Theoretical Study on the Properties of Cationic, Amidoamine Oxide and Betaine Viscoelastic Diverting Surfactants in Gas and Water Solution

# publications[].label
First-Principles Study on the Initial Oxidative Decompositions of Ethylene Carbonate on Layered Cathode Surfaces of Lithium-Ion Batteries

# publications[].label
Performance evaluation of catalysts in the dry reforming reaction of methane via the ratings concept

# publications[].label
Effects of confinement on water structure and dynamics: A molecular simulation study

# publications[].label
Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics.

# publications[].label
Dynamic evolution of supported metal nanocatalyst/carbon structure during single-walled carbon nanotube growth.

# publications[].label
Chapter 11 Ab initio and molecular dynamics studies of cationwater interactions

# publications[].label
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries.

# publications[].label
Elucidating mechanisms of Li plating on Li anodes of lithium-based batteries

# publications[].label
Phthalocyanine as catalyst for rechargeable lithium-oxygen batteries

# publications[].label
Protonation Stimulates the Layered to Rock Salt Phase Transition of Ni-Rich Sodium Cathodes.

# publications[].label
Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

# publications[].label
Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles

# publications[].label
Theoretical studies of the reduction of ethylene carbonate

# publications[].label
Enhanced acidity of defective MOF-808: effects of the activation process and missing linker defects

# publications[].label
Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium

# publications[].label
Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries.

# publications[].label
Surface segregation phenomena in Pt-Pd nanoparticles: dependence on nanocluster size

# publications[].label
First-Principles Calculations of Lithiation of a Hydroxylated Surface of Amorphous Silicon Dioxide

# publications[].label
Correlation of Solubilities of Caffeine in Supercritical Solvents Using a Lattice Model

# publications[].label
Hole Polaron Diffusion in the Final Discharge Product of LithiumSulfur Batteries

# publications[].label
Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry

# publications[].label
Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces

# publications[].label
Ion Solvation in Supercritical Water Based on an Adsorption Analogy

# publications[].label
Pt surface segregation in bimetallic Pt3M alloys

# publications[].label
Ab initio and molecular dynamic simulation of betaine viscoelastic surfactants behavior in presence of ferricchloride ions and its influence on stimulation treatment

# publications[].label
Phase equilibria in a model microemulsion

# publications[].label
Theoretical and experimental study of the effects of cobalt and nickel doping within IrO2 on the acidic oxygen evolution reaction

# publications[].label
Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway?

# publications[].label
Nanomaterials: Design and Simulation Preface

# publications[].label
Aqueous ion transport properties and water reorientation dynamics from ambient to supercritical conditions

# publications[].label
Interplay of Catalyst Size and Metal-Carbon Interactions on the Growth of Single-Walled Carbon Nanotubes

# publications[].label
Evolution of the Pt (111) surface under the presence of oxygen, chlorine and hydronium species

# publications[].label
A versatile metal-organic framework for carbon dioxide capture and cooperative catalysis.

# publications[].label
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies.

# publications[].label
Lithium-ion conducting channels for solid state lithium ion batteries

# publications[].label
GEOC 74-Theoretical evidence of formation damage due to interaction between tetrachloroferrate and cationic viscoelastic surfactants in enhanced oil recovery

# publications[].label
Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium-sulfur batteries

# publications[].label
Exploring the LiOH Formation Reaction Mechanism in Lithium-Air Batteries

# publications[].label
Explaining the singlet complexes detected for the reaction Zr(3F)+CH3CH3 through a non-spin flip scheme.

# publications[].label
Electronic interaction between platinum nanoparticles and nitrogen-doped reduced graphene oxide: effect on the oxygen reduction reaction

# publications[].label
Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation

# publications[].label
The Role of Ru in Improving the Activity of Pd toward Hydrogen Evolution and Oxidation Reactions in Alkaline Solutions

# publications[].label
Adsorption of insoluble polysulfides Li2S(x) (x = 1, 2) on Li2S surfaces.

# publications[].label
Strategies towards enabling lithium metal in batteries: interphases and electrodes

# publications[].label
Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation

# publications[].label
Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

# publications[].label
CO adsorption on Pt clusters supported on graphite

# publications[].label
Characterization of Electronic States inside Metallic Nanopores

# publications[].label
Facet-Dependent Thermal Instability in LiCoO2.

# publications[].label
Advancing Glycan Analysis: A New Platform Integrating SERS, Boronic Acids, and Machine Learning Algorithms

# publications[].label
Absorption of atomic oxygen into subsurfaces of Pt(100) and Pt(111): Density functional theory study

# publications[].label
Structure and Reactivity of Alucone-Coated Films on Si and Li(x)Si(y) Surfaces.

# publications[].label
Surface Film Formation from Sodium Polysulfide Decomposition on Sodium-Metal Anode Surface

# publications[].label
COMP 229-Surface segregation in nanoalloys under reaction conditions

# publications[].label
On the properties of aqueous amide solutions through classical molecular dynamics simulations

# publications[].label
Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases.

# publications[].label
Liquid state properties of SEI components in dimethoxyethane.

# publications[].label
Effect of nanotube cap on the aromaticity of single-wall carbon nanotubes

# publications[].label
Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces: An ab Initio Comparative Study.

# publications[].label
Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications.

# publications[].label
Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster.

# publications[].label
Investigation of corannulene as molecular system for hydrogen storage

# publications[].label
Confinement effects on alloy reactivity.

# publications[].label
Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms.

# publications[].label
Catalytic Upgrading of Methane to Higher Hydrocarbon in a Nonoxidative Chemical Conversion

# publications[].label
Hydrogen and Oxygen Adsorption on Rh n (n = 16) Clusters

# publications[].label
Preferential Adsorption of Zigzag Single-Walled Carbon Nanotubes on the ST-Cut Surface of Quartz

# publications[].label
Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2.

# publications[].label
Hydrogen adsorption in self-assembled LI-doped corannulene

# publications[].label
Dynamics of Topological Defects in Single-Walled Carbon Nanotubes during Catalytic Growth

# publications[].label
Lithium-Pretreated Hard Carbon as High-Performance Sodium-Ion Battery Anodes

# publications[].label
Fundamental principles of battery design

# publications[].label
SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles Kinetic Monte Carlo Modeling.

# publications[].label
Hydrogen adsorption in self-assembled LI-doped corannulene

# publications[].label
Catalytic activity tuning of a biomimetic HO-FeV=O oxidant for methane hydroxylation by substituents on aromatic rings: theoretical study.

# publications[].label
Engineering preferential adsorption of single-walled carbon nanotubes on functionalized ST-cut surfaces of quartz.

# publications[].label
Unveiling the interaction of reactions and phase transition during thermal abuse of Li-ion batteries

# publications[].label
Effects of High and Low Salt Concentration in Electrolytes at Lithium-Metal Anode Surfaces

# publications[].label
Structural Dependence of the Sulfur Reduction Mechanism in Carbon-Based Cathodes for Lithium-Sulfur Batteries

# publications[].label
Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles.

# publications[].label
Chapter 6 Hydrogen adsorption in corannulene-based materials

# publications[].label
Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene.

# publications[].label
Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters

# publications[].label
Theoretical Studies of Proton Transfer in Water and Model Polymer Electrolyte Systems

# publications[].label
Fundamental principles of battery design

# publications[].label
Molecular Dynamics Study of Graphite/Electrolyte Interfaces

# publications[].label
First-principles investigation of Pd3Bi as a catalyst for the oxygen reduction reaction

# publications[].label
Surface segregation in bimetallic Pt3M (M = Fe, Co, Ni) alloys with adsorbed oxygen

# publications[].label
Effect of nanotube length on the aromaticity of single-wall carbon nanotubes

# publications[].label
Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation

# publications[].label
Titanium Substitution Effects on the Structure, Activity, and Stability of Nanoscale Ruthenium Oxide Oxygen Evolution Electrocatalysts: Experimental and Computational Study

# publications[].label
Hydrogen storage based on physisorption.

# publications[].label
Effects of water and electric field on atomic oxygen adsorption on Pt-Co alloys

# publications[].label
Enhancing Hydrogen Evolution Activity of Monolayer Molybdenum Disulfide via a Molecular Proton Mediator

# publications[].label
Modeling solid-electrolyte interfacial reactions on Si anodes of Li-ion batteries

# publications[].label
Effect of Metal Cluster-Cap Interactions on the Catalyzed Growth of Single-Wall Carbon Nanotubes

# publications[].label
Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core-shell nanoparticles for oxygen reduction reaction

# publications[].label
Surface atomic distribution and water adsorption on Pt-Co alloys

# publications[].label
Addition reactions of alkyl and carboxyl radicals to vinylidene fluoride.

# publications[].label
Theoretical interpretation of adsorption behavior of simple fluids in slit pores

# publications[].label
Anti-Oxygen Leaking LiCoO2

# publications[].label
Dft studies of the decomposition of the radical Ooh on Pt-based clusters and surfaces

# publications[].label
Binary Isosteric Heats of Adsorption in Carbon Predicted from Density Functional Theory

# publications[].label
Growth of Carbon Structures on Stepped (211)Co Surfaces

# publications[].label
Evolution and Interplay of Lithium Metal Interphase Components Revealed by Experimental and Theoretical Studies.

# publications[].id
Competitive solvation of Li+ and LiCF3SO3

# publications[].label
Combined ab initio quantum mechanics and classical molecular dynamics studies of polyphosphazene polymer electrolytes

# publications[].label
Reactivity of Cu and Co Nanoparticles Supported on Mo-Doped MgO

# publications[].label
Dissolution of oxygen reduction electrocatalysts in an acidic environment: density functional theory study.

# publications[].label
Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

# publications[].label
Shell-anchor-core structures for enhanced stability and catalytic oxygen reduction activity.

# publications[].label
Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon.

# publications[].label
Molecular Dynamics Characterization of Polymer Confinement in Nanocomposite Catalytic Membranes

# publications[].label
ab initio and Molecular Simulation Studies of Organic and Inorganic Counterions' Effect on Anionic Viscoelastic Surfactant

# publications[].label
Emulating synaptic behavior in surface-functionalized MoS2 through modulation of interfacial charge transfer via external stimuli.

# publications[].label
Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling.

# publications[].label
Molecular Dynamics Simulations of Surface Oxidation on Pt and Pt/PtCo/Pt3Co Nanoparticles Supported over Carbon

# publications[].label
Density functional theory study of copper clusters

# publications[].label
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate.

# publications[].label
Platinum-monolayer electrocatalysts Palladium interlayer on IrCo alloy core improves activity in oxygen-reduction reaction

# publications[].label
Investigation of corannulene as molecular system for hydrogen storage

# publications[].label
Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni

# publications[].label
Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode.

# publications[].label
Organic molecule-functionalized Zn3P2 nanowires for photochemical H2 production: DFT and experimental analyses

# publications[].label
Ab initio and MD studies of the catalyst - Nafion interfacial region in Pem fuel cells

# publications[].label
Atomistic Simulations of the Reactivity of Acanthite Facets toward Cyanidation

# publications[].label
Computer Simulation Study of an SN2 Reaction in Supercritical Water

# publications[].label
Computational studies of structure and dynamics of clathrate inhibitor monomers in solution

# publications[].label
Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates

# publications[].label
Reversible Crosslinked Polymer Binder for Recyclable Lithium Sulfur Batteries with High Performance

# publications[].label
Density functional theory analysis of reactivity of PtxPdy alloy clusters

# publications[].label
DFT Study of Reduction Mechanisms of Ethylene Carbonate and Fluoroethylene Carbonate on Li+-Adsorbed Si Clusters

# publications[].label
Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First-Principles Calculations

# publications[].label
Mathematical Modeling of Electrochemical Systems at Multiple Scales

# publications[].label
Adsorption of Carbon on Partially Oxidized Low-Index Cu Surfaces.

# publications[].label
Charge-mediated cation deposition on metallic surfaces

# publications[].label
Designing oxygen reduction catalysts: Insights from metalloenzymes

# publications[].label
Advancing Glycan Analysis: A New Platform Integrating SERS, Boronic Acids, and Machine Learning Algorithms

# publications[].label
Computational study of the structure of di-lithium phthalocyanine/pyrite interface.

# publications[].label
Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects

# publications[].label
Molecular simulations of the oxidation of platinum-based alloy catalysts for fuel cells

# publications[].label
Window effect on CO2/N2 selectivity in metal organic framework materials

# publications[].label
Revealing reaction mechanisms of nanoconfined Li2S: implications for lithium-sulfur batteries.

# publications[].label
Role of Polysulfide Anions in Solid-Electrolyte Interphase Formation at the Lithium Metal Surface in Li-S Batteries.

# publications[].label
Mathematical Modeling of Electrochemical Systems at Multiple Scales in Honor of Professor John Newman

# publications[].label
Adsorbate Effects on Structure and Shape of Supported Nanoclusters: A Molecular Dynamics Study

# publications[].label
Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium-sulfur batteries.

# publications[].label
Multi-scale Simulation Study of Pt-Alloys Degradation for Fuel Cells Applications

# publications[].label
C-H activation and metalation at electrode surfaces: 2,3-dimethyl-1,4-dihydroxybenzene on Pd(pc) and Pd(111) studied by TLE, HREELS and DFT.

# publications[].label
Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces.

# publications[].label
Complexation of the lowest generation poly(amidoamine)-NH2 dendrimers with metal ions, metal atoms, and Cu((II)) hydrates

# publications[].label
Evolution of a Pt (111) surface at high oxygen coverage in acid medium

# publications[].label
Molecular modeling studies of polymer electrolytes for power sources

# publications[].label
Properties of small bimetallic Ni-Cu clusters

# publications[].label
Challenges of modelling real nanoparticles: Ni@Pt electrocatalysts for the oxygen reduction reaction.

# publications[].label
Mesoscale Elucidation of Self-Discharge-Induced Performance Decay in Lithium-Sulfur Batteries.

# researcherOn[].label
Modeling Catalyzed Growth of Single-Wall Carbon Nanotubes

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].label
Roles of Carburization and Oxidation on Transition-Metal Catalyzed Surface Reactions

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].label
Optical property, charge carrier relaxation and charge transfer properties in chemically-synthesized  layered TiS2 nanodisks with controlled lateral and transverse dimensions

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

# researcherOn[].label
Addressing Internal Shuttle Effect: Electrolyte Design and Cathode Morphology Evolution in Li-S Batteries

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].label
Collaborative Proposal: Bimetallic Oxyhydroxide Surfaces for Highly Active and Stable Acidic Oxygen Evolution Electrocatalysts

# researcherOn[].awardedBy.label
Directorate for Engineering - (Arlington, Virginia, United States)

# researcherOn[].label
Identification of Efficient and Stable Solid-Solid Electrochemical Interfaces for Li-S Batteries

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].label
Understanding and Strategies for Controlled Interfacial Phenomena in Lithium-Ion Batteries and Beyond

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].awardedBy.preferredLabel
DOE-Office of Energy Efficiency and Renewable Energy-EERE

# researcherOn[].label
Design of Novel Catalysts and Processes for CO2 Conversion from Micro- to Macroscale

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# streetAddress
Texas A&M University; Chemical Engineering; 3122 TAMU

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

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

# etdChairOf[].label
Praserthdam, Supareak (2018-06). Computational Study of Reactive and Coke-Resistant Catalysts for the Dry Reforming Reaction of Methane. Doctoral Dissertation.

# etdChairOf[].label
Calvo, Sergio Rafael (2009-05). Reactivity and stability of platinum and platinum alloy catalysts toward the oxygen reduction reaction. Doctoral Dissertation.

# etdChairOf[].label
Kamphaus, Ethan Phillip (2021-03). Physical, Chemical, and Reactivity Behavior of Materials and Processes of Lithium Sulfur Batteries. Doctoral Dissertation.

# etdChairOf[].label
Carvajal Diaz, Mauricio (2021-12). Catalytic Reactivity and Surface Interactions During Early Stages of Single-Walled Carbon Nanotube Formation. Doctoral Dissertation.

# etdChairOf[].label
Angarita Gomez, Maria Stefany (2022-08). Dynamics and Mechanisms of Ion Transport Through Liquid and Amorphous Phases of Lithium Metal Batteries. Doctoral Dissertation.

# etdChairOf[].label
Camacho Forero, Luis Eduardo (2019-12). Understanding Solid-Electrolyte Interphase Formation at the Lithium Metal Anode of Lithium-Sulfur Batteries. Doctoral Dissertation.

# etdChairOf[].label
Javier, Alnald Caintic (2013-08). Integrating Experiment and Theory in Electrochemical Surface Science: Studies on the Molecular Adsorption on Noble-Metal Electrode Surfaces by Density Functional Theory, Electron Spectroscopy, and Electrochemistry. Doctoral Dissertation.

# etdChairOf[].label
Praserthdam, Supareak (2018-08). Computational Study of Reactive and Coke-Resistant Catalysts for the Dry Reforming Reaction of Methane. Doctoral Dissertation.

# etdChairOf[].label
Badreldin, Ahmed Sherif El Sayed Mohamed (2023-05). Direct Seawater Electrolysis Towards Near-Neutral pH Green Hydrogen Production. Doctoral Dissertation.

# etdChairOf[].label
Kamphaus, Ethan Phillip (2021-03). Physical, Chemical, and Reactivity Behavior of Materials and Processes of Lithium Sulfur Batteries. Doctoral Dissertation.