Invited Presentations:

July 2021

Computational Design Strategy for Disordered Complex Oxides   New

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

May 2021

Enabling a sustainable energy future through theory and computation   New

Howard University BioNano Workshop 2021
[virtual]

April 2021

Computational design strategy for disordered complex oxides

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

March 2021

Exploring the chemical landscape of functional oxides using theory and computation

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

January 2021

Exploring the chemical landscape of functional oxides: Theory and computation

Electronic Materials and Applications 2021 (EMA2021)
[virtual]

October 2020

Computational design strategy for disordered complex oxides

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

October 2020

Computational design strategy for disordered complex oxides

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

February 2020

Enabling a sustainable energy future through theory and computation

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

October 2019

Computational design strategy for disordered complex oxides

PACRIM13
Okinawa, Japan

September 2019

Enabling a sustainable energy future through theory and computation

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

July 2019

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

April 2019

Enabling a sustainable energy future through theory and computation

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

March 2019

Interface control of material functionality

TMS Annual Meeting
San Antonio, CA, USA

February 2019

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

January 2019

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

November 2018

Enabling a sustainable energy future through theory and computation

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

October 2018

Enabling a sustainable energy future through theory and computation

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

July 2018

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

November 2017

Exploring the landscape of functional oxides through first principles calculations

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

November 2017

Computational design of energy relevant materials

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

October 2017

Computational design of energy relevant materials

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

September 2017

Computational design of energy relevant materials

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

August 2017

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

July 2017

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

MERCURY consortium
Furman University
Greenville, SC, USA

July 2017

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

March 2017

Soft functionals for hard matter

American Physical Society
New Orleans, LA, USA

March 2017

Density functionals and the finite temperature properties of ferroelectric oxides

TMS Annual Meeting
San Diego, CA, USA

January 2017

First-principles materials design of novel functional oxides

Electronic Materials and Applications
Orlando, Fl, USA

August 2016

Computational materials design of high response piezoelectrics

DOE PI Meeting
Gaithersburg, MD, USA

July 2016

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

XXVIII IUPAP Conference on Computational Physics
Gauteng, South Africa

February 2016

Designing high response lead-free piezoelectrics: From first principles

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

January 2016

Computational materials design of novel functional oxides

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

October 2015

Computational materials design of novel functional oxides: From first principles

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

September 2015

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

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

September 2015

Materials modeling: Exploring the computational prediction to synthesis cycle

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

May 2015

Materials modeling: Exploring the path from computational prediction to synthesis

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

February 2015

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

November 2014

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

International Workshop on Multiscale Computational Materials Science
Sendai, Japan

September 2014

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

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

July 2014

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

June 2014

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

May 2014

Computational modeling of energy related materials

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

October 2013

2DEGs at oxide interfaces: Tuning carrier densities and mobilities

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

August 2013

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

April 2013

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

Materials Reseach Society
San Francisco, CA, USA

September 2012

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

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

September 2012

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

Malmö University (Department of Materials Science)
Malmö, Sweden

September 2012

Piezoelectrics for energy applications: From first principles simulations

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

February 2012

Understanding the role of London dispersion forces in molecular surface processes

American Physical Society
Boston, MA, USA

October 2011

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

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

August 2011

London dispersion interactions and molecular surface dynamics

American Chemical Society
Denver, CO, USA

September 2010

First principles simulations of piezoelectric oxides

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

September 2009

van der Waals density functional: An appropriate exchange functional

Frontiers in Density Functional Theory
Montauk, NY, USA

July 2009

First principles simulations of sparsely packed materials for energy relevant applications

Argonne National Laboratory
Argonne, IL, USA

April 2009

Applications of the van der Waals density functional

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

February 2009

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

June 2008

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

June 2008

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

June 2008

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

June 2008

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

ExxonMobil
Annandale, NJ, USA

May 2008

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

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

May 2008

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

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

April 2008

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

American Chemical Society
New Orleans, LA, USA

March 2008

Density functional theory modeling of ferroelectric oxides

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

March 2008

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


New Orleans, LA, USA

January 2008

Stacking interactions and the Twist of DNA

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

April 2007

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

Brookhaven National Laboratory
Brookhaven, NY, USA

August 2003

Second principles modeling of temperature-dependent phase transitions in PbTiO3

European Meeting on Ferroelectrics
Cambridge, UK

Contributed Presentations:

February 2021

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

February 2019

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

March 2018

Anomalous dielectric response at oxide heterointerfaces

American Physical Society
Los Angeles, CA, USA

February 2018

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

February 2017

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

August 2016

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

February 2016

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

March 2015

Interfacial intermixing in δ-doped oxide superlattices

American Physical Society
San Antonio, TX, USA

March 2014

Transparent conducting oxides: A δ-doped superlattice approach

American Physical Society
Denver, CO, USA

February 2014

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

January 2014

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

February 2012

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

March 2011

First principles prediction of a morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-(Bi1/2Sr1/2)(Zn1/2Nb1/2)O3 alloy

American Physical Society
Dallas, TX, USA

February 2011

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

March 2008

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

American Physical Society
New Orleans, LA, USA

March 2007

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

American Chemical Society
Chicago, IL, USA

March 2007

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

October 2006

Modeling non-local correlations between stacked nucleic acid base pairs

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

March 2006

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

American Physical Society
Baltimore, MD, USA

March 2005

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

American Physical Society
Los Angeles, CA, USA

September 2004

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

American Chemical Society
Symposium on Nanotechnology
Philadelphia, PA, USA

March 2004

Molecular dynamics simulations of ferroelectric oxides using the bond valence potential

American Physical Society
Montreal, Canada

March 2003

Density functional theory based empirical modeling of complex oxides

American Physical Society
Austin, TX, USA

Poster Presentations:

June 2013

Orbital engineering of carrier mobilities and densities at oxide interfaces

Electronic Structure
Williamsburg, VA, USA

January 2012

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

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

February 2009

Enhanced piezoelectricity in PbTiO3/BaTiO3 superlattices

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

February 2008

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

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

February 2008

Understanding the superlattice period dependence of ferroelectrics

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

June 2007

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

Electronic Structure Workshop
Raleigh, NC, USA

February 2007

Polarization enhancement in short period superlattices via interfacial intermixing

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

February 2003

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

Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA

February 2002

DFT and Monte Carlo Studies of PZT local structure

Fundamental Physics of Ferroelectrics
Washington, DC, USA