Presentations

Invited Presentations:

Computational design of layered oxide materials

Penn Conference on Theoretical Chemistry
University of Pennsylvania (Chemistry Department)
Philadelphia, PA, USA

Computational design of layered oxide materials

American Physical Society
Anaheim, CA, USA

Exploring the Landscape of Entropy Stabilized Oxides

Electronic Materials and Applications
Denver, CO, USA

Exploring the chemical landscape of functional oxides using theory and computation

University of Maryland, Baltimore County (Department of Chemistry & Biochemistry)
Baltimore, MD, USA

FaCT: Fast and Cooperative Ion Transport in polymer-based electrolytes (Keynote)

Beyond Lithium XIV
Knoxville, TN, USA

Designing and discovering high entropy oxides

Brookhaven National Laboratory (Center for Functional Nanomaterials)
Upton, NY, USA

Designing and discovering high entropy oxides

Pennsylvania State University (Materials Science and Enginnering Department)
State College, PA, USA

Designing and discovering high entropy oxides

University of Connecticut (Materials Science and Engineering Department)
Storrs, CT, USA

Designing and discovering high entropy oxides

International Conference on High-Entropy Materials (ICHEM 2023)
Knoxville, TN, USA

Designing Ohmic and Schottky interfaces for oxide electronics

TMS Annual Meeting
San Diego, CA, USA

Designing and discovering high entropy oxides

Recent Developments in Computer Simulation Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Disorder driven relaxor ferroelectrics: A computational design strategy

Materials Research Society Fall Meeting
Boston, MA, USA

Predicting the phase stability of high entropy oxides

Second Workshop of the US-Africa Initiative in Electronic Structure
[virtual]

Exploring the chemical landscape of high entropy oxides

University of British Columbia (Quantum Matter Institute)
[virtual] Vancouver, BC, Canada

Exploring the chemical landscape of functional oxides using theory and computation

Duke University (AFLOW Seminar)
[virtual] Raleigh, NC, USA

Computational design strategy for disordered complex oxides

Electronic Materials and Applications 2022 (EMA2022)
[virtual]

Computational design strategy for disordered complex oxides

12th International Conference on Advanced Materials and Devices (ICAMD)
[hybrid] Jeju, South Korea

Computational design strategy for disordered complex oxides

University of Illinois, Urbana-Champaign (Department of Materials Science and Engineering)
[virutal] Urbana-Champaign, IL, USA

Exploring the chemical landscape of functional oxides using theory and computation

Georgetown University (Department of Physics)
[virtual] Washington, D. C., USA

Prepared for opportunity

IGEN Professional Networking Webinar
[virtual]

Computational Design Strategy for Disordered Complex Oxides

International Workshop on Recent Developments in Electronic Structure (ES21)
[virtual] Flatiron Institute, New York, NY, USA

Enabling a sustainable energy future through theory and computation

Howard University BioNano Workshop 2021
[virtual]

Computational design strategy for disordered complex oxides

8th International Congress on Ceramics (ICC8)
[virtual] Busan, South Korea

Exploring the chemical landscape of functional oxides using theory and computation

Johns Hopkins University (Department of Materials Science and Engineering)
[virtual] Baltimore, MD, USA

Exploring the chemical landscape of functional oxides: Theory and computation

Electronic Materials and Applications 2021 (EMA2021)
[virtual]

Computational design strategy for disordered complex oxides

University of North Texas (Physics Department)
[virtual] Denton, TX, USA

Computational design strategy for disordered complex oxides

St. Andrews University (School of Physics and Astronomy)
[virtual] St Andrews, Fife, Scotland

Enabling a sustainable energy future through theory and computation

University of California, Riverside (Materials Science and Engineering Dept.)
Riverside, CA, USA

Computational design strategy for disordered complex oxides

PACRIM13
Okinawa, Japan

Enabling a sustainable energy future through theory and computation

Wayne State University (Chemistry Department)
Detroit, MI, USA

First principles-based studies of finite temperature properties of complex oxides

2nd Global Forum on Advanced Materials and Technologies for Sustainable Development (GFMAT-2)
Toronto, ON, Canada

Enabling a sustainable energy future through theory and computation

University of Richmond (Chemistry Department)
Richmond, VA, USA

Interface control of material functionality

TMS Annual Meeting
San Antonio, TX, USA

A tutorial on OWL - A suite for scalable Monte Carlo simulations

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

First principles-based design of energy relevant materials at finite temperature

43rd International Conference and Exposition on Advanced Ceramics and Composites (ICACC 2019)
Daytona, Beach, FL, USA

Enabling a sustainable energy future through theory and computation

University of Tennessee, Knoxville (Chemistry Department)
Knoxville, TN, USA

Enabling a sustainable energy future through theory and computation

University of Iowa (Chemistry Department)
Iowa City, IA, USA

Moving beyond zero Kelvin: A first principles-based approach to materials design at finite temperature

12th International Conference on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE 2018)
Singapore

Exploring the landscape of functional oxides through first principles calculations

The Tenth International Conference on High-Performance Ceramics (CICC)
Nanchang, China

Computational design of energy relevant materials

Shanghai University (School of Materials Science and Engineering)
Shanghai, China

Computational design of energy relevant materials

Jilin University (Materials Science and Engineering Department)
Jilin, Changchun, China

Computational design of energy relevant materials

Washington State University (Mechanical and Materials Engineering Department)
Pullman, WA, USA

Bridging high throughput data to materials properties without losing sight of accuracy

CNMS and SHUG Joint User Group Meeting
Center for Nanophase Materials Science
Oak Ridge National Laboratory
Oak Ridge, TN, USA

Computational design of energy relevant materials: From electrons to new technologies

MERCURY consortium
Furman University
Greenville, SC, USA

Exploring the path from computational prediction to synthesis

Journal Club (Materials Theory Group)
Materials Science and Technology Division
Oak Ridge National Laboratory
Oak Ridge, TN, USA

Soft functionals for hard matter

American Physical Society
New Orleans, LA, USA

Density functionals and the finite temperature properties of ferroelectric oxides

TMS Annual Meeting
San Diego, CA, USA

First-principles materials design of novel functional oxides

Electronic Materials and Applications
Orlando, Fl, USA

Computational materials design of high response piezoelectrics

DOE PI Meeting
Gaithersburg, MD, USA

From 2D to 3D and 1D: Manipulating charge and spin at oxide heterointerfaces

XXVIII IUPAP Conference on Computational Physics
Gauteng, South Africa

Designing high response lead-free piezoelectrics: From first principles

Fundamental Physics of Ferroelectrics and Related Materials 2016
Washington, D.C., USA

Computational materials design of novel functional oxides

40th International Conference and Expo on Advanced Ceramics and Composites
Daytona Beach, FL, USA

Computational materials design of novel functional oxides: From first principles

International Workshop on Lead-free Piezoelectrics and Novel Ferroic Materials
Xi'an, China

Exploring the structure-function relationship in complex oxides: From first principles

University of Tennessee (Department of Materials Science and Engineering)
Knoxville, TN, USA

Materials modeling: Exploring the computational prediction to synthesis cycle

Chalmers University of Technology (Department of Microtechnology and Nanoscience)
Gothenburg, Sweden

Materials modeling: Exploring the path from computational prediction to synthesis

Extended Leadership Team Meeting (Oak Ridge National Laboratory)
Oak Ridge, TN, USA

First principles predictions of van der Waals bonded inorganic crystal structures

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

From ab initio calculations to continuum modeling of gas uptake in nanoporous materials

International Workshop on Multiscale Computational Materials Science
Sendai, Japan

Exploring the structure-function relationship in complex oxides: From first principles

Georgia Regents University (Department of Chemistry and Physics)
Augusta, GA, USA

From ab initio calculations to predictive uptake in nanoporous materials

Structure and Dynamics of Confined and Interfacial Fluids: Blending Scattering, Spectroscopy and Computer Modeling Techniques
Oak Ridge National Laboratory
Oak Ridge, TN, USA

Unraveling the structure-function relationship in complex oxides and weakly bound materials: From first principles

Materials Science and Chemistry Seminar
Oak Ridge National Laboratory
Oak Ridge, TN, USA

Computational modeling of energy related materials

Bible Study Ministries
St. Stephen's Anglican Church
Eight Mile Rock, Grand Bahama, Bahamas

2DEGs at oxide interfaces: Tuning carrier densities and mobilities

Carnegie Melon University (Physics Department)
Pittsburgh, PA, USA

Enhanced carrier mobilities in two-dimensional electron gases at oxide interfaces

Journal Club (Materials Theory Group)
Materials Science and Technology Division
Oak Ridge National Laboratory
Oak Ridge, TN USA

Enhanced carrier mobilities in two-dimensional electron gases at oxide interfaces

Materials Reseach Society
San Francisco, CA, USA

Getting the lead out: A first principles approach to Pb-free piezoelectrics

Wake Forest University (Department of Physics)
Winston-Salem, NC, USA

London dispersion forces and molecular adsorption processes: H₂ adsorption and self assembly of polystyrene

Malmö University (Department of Materials Science)
Malmö, Sweden

Piezoelectrics for energy applications: From first principles simulations

Chalmers University of Technology (Department of Microtechnology and Nanoscience)
Gothenburg, Sweden

Understanding the role of London dispersion forces in molecular surface processes

American Physical Society
Boston, MA, USA

Chemically enhanced two dimensional electron gas charge densities at oxide heterostructure interfaces

Iowa State University (Materials Science and Engineering Department)
Ames, IA, USA

London dispersion interactions and molecular surface dynamics

American Chemical Society
Denver, CO, USA

First principles simulations of piezoelectric oxides

University of Georgia (Physics Department)
Athens, GA, USA

van der Waals density functional: An appropriate exchange functional

Frontiers in Density Functional Theory
Montauk, NY, USA

First principles simulations of sparsely packed materials for energy relevant applications

Argonne National Laboratory
Argonne, IL, USA

Applications of the van der Waals density functional

Second International Symposium and Workshop on Correlated Electrons in Matter
Gatlinburg, TN, USA

First principles simulations of sparsely packed solids

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Applications of the van der Waals density functional: DNA and metal organic framework materials

Gordon Research Conference on Computational Chemistry
Mount Holyoke College
South Hadley, MA, USA

Microscopic interactions, macroscopic effects: modeling the local structure of complex ferroelectric oxides

Oak Ridge National Laboratory (Materials Science and Technology Division)
Oak Ridge, TN, USA

Applications of the van der Waals density functional to DNA and metal organic framework materials

Electronic Structure Workshop
University of Illinois at Urbana-Champaign
Urbana, IL, USA

A density functional theory approach to understanding molecular adsorption: Supported-metal catalysts and MOFs

ExxonMobil
Annandale, NJ, USA

van der Waals density functional studies of soft matter: DNA and metal-organic framework materials

University of Georgia (Physics Department)
Athens, GA, USA

van der Waals density functional studies of soft matter: DNA and metal-organic framework materials

Georgia Institute of Technology (Physics Department)
Atlanta, GA, USA

First principles study on the effect of metal and interface identities on thin film surface activity

American Chemical Society
New Orleans, LA, USA

Density functional theory modeling of ferroelectric oxides

State University of New York, Stony Brook (Chemistry Department)
Long Island, NY, USA

Self-consistent van der Waals density functional: Development and applications

New Orleans, LA, USA

Stacking interactions and the Twist of DNA

Laboratory for Surface Modification, Rutgers University
Piscataway, NJ, USA

Long-range interactions and local structure of functional materials from first principles: Ferroelectric superlattices and nucleic acids

Brookhaven National Laboratory
Brookhaven, NY, USA

Second principles modeling of temperature-dependent phase transitions in PbTiO₃

European Meeting on Ferroelectrics
Cambridge, UK

Contributed Presentations:

First principles design and synthesis of infinite layer oxides

34th IUPAP Conference on Computational Physics (CCP2023)
Kobe Port Island, Kobe, Japan

First principles design and synthesis of infinite layer oxides

American Chemical Society
Indianapolis, IN, USA

Designing Ohmic and Schottky interfaces for oxide electronics

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Exploring the chemical landscape of functional oxides: Theory and computation

Recent Developments in Computer Simulation Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Strain driven enhancement in oxygen electrocatalytic reactions

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Anomalous dielectric response at oxide heterointerfaces

American Physical Society
Los Angeles, CA, USA

Towards accurate predictions of finite temperature properties of ferroelectric oxides

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Soft functionals for hard matter

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Strain response of weak ferromagnetism in BiFeO₃: High-throughput simulations with NEXUS

CNMS User Group Meeting
Center for Nanophase Materials Science
Oak Ridge National Laboratory
Oak Ridge, TN, USA

Understanding strain-induced phase transformations in BiFeO₃ thin films

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

Interfacial intermixing in δ-doped oxide superlattices

American Physical Society
San Antonio, TX, USA

Transparent conducting oxides: A δ-doped superlattice approach

American Physical Society
Denver, CO, USA

Oxide heterostructure interfaces and the design of novel functionalities

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
Center for Simulational Physics
University of Georgia
Athens, GA, USA

Energetics of dopants and oxygen vacancies at grain boundaries in CeO₂: Insights from density functional theory

38th International Conference and Expo on Advanced Ceramics and Composites
Daytona Beach, FL, USA

Hydrogen storage in expanded graphite: A vdW-DF perspective

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

First principles prediction of a morphotropic phase boundary in the Bi(Zn_1/2Ti_1/2)O₃-(Bi_1/2Sr_1/2)(Zn_1/2Nb_1/2)O₃ alloy

American Physical Society
Dallas, TX, USA

Dispersion interactions and molecular chemisorption processes

Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA

A theoretical and experimental study of hydrogen storage in metal-organic framework materials

American Physical Society
New Orleans, LA, USA

Density functional analysis of stabilizing effects of stacking interactions on nucleic acid base pair steps

American Chemical Society
Chicago, IL, USA

Interfacial intermixing in ferroelectric superlattices from first principles"
"Density functional analysis of stabilizing effects of stacking interactions on nucleic acid base pair steps

American Physical Society
Denver, CO, USA

Modeling non-local correlations between stacked nucleic acid base pairs

Laboratory for Surface Modification, Rutgers University
Twentieth Annual Symposium
Piscataway, NJ, USA

A density functional theory study of the non-local correlations between nucleic acids

American Physical Society
Baltimore, MD, USA

A DFT study of the effects of preparation conditions on the reactivity of Pt/α-alumina catalysts

American Physical Society
Los Angeles, CA, USA

Oxide-supported metal thin film catalysts: the how and why

American Chemical Society
Symposium on Nanotechnology
Philadelphia, PA, USA

Molecular dynamics simulations of ferroelectric oxides using the bond valence potential

American Physical Society
Montreal, Canada

Density functional theory based empirical modeling of complex oxides

American Physical Society
Austin, TX, USA

Poster Presentations:

Fast and cooperative ion transport in polymer based materials

2025 EFRC-Hub-CMS-CCS Principal Investigators’ Meeting
Rockville, MD, USA

Fast and cooperative ion transport in polymer based materials, an Energy Frontier Research Center

Science Summit for Energy Earthshot Innovation
Rockville, MD, USA

Orbital engineering of carrier mobilities and densities at oxide interfaces

Electronic Structure
Williamsburg, VA, USA

First principles predictions of morphotropic phase boundaries in Bi-based ferroelectrics

Fundamental Physics of Ferroelectrics and Related Materials
Argonne National Laboratory, Argonne, IL, USA

Enhanced piezoelectricity in PbTiO₃/BaTiO₃ superlattices

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

First principles simulations of hydrogen storage in metal-organic framework materials

Laboratory for Surface Modification, Rutgers University
Twenty Second Annual Symposium
Piscataway, NJ, USA

Understanding the superlattice period dependence of ferroelectrics

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

An application of the van der Waals density functional: Stacking interactions of nucleobases

Electronic Structure Workshop
Raleigh, NC, USA

Polarization enhancement in short period superlattices via interfacial intermixing

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

Extending first principles modeling with crystal chemistry: A bond-valence based classical potential

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

DFT and Monte Carlo Studies of PZT local structure

Fundamental Physics of Ferroelectrics
Washington, DC, USA