Invited Talks


September 2017
Washington State University (Mechanical and Materials Engineering Department)  New
Pullman, WA, USA
"Computational design of energy relevant materials"

August 2017
CNMS and SHUG Joint User Group Meeting
Center for Nanophase Materials Science
Oak Ridge National Laboratory
Oak Ridge, TN, USA
"Bridging high throughput data to materials properties without losing sight of accuracy"

July 2017
MERCURY consortium
Furman University
Greenville, SC, USA
"Computational design of energy relevant materials: From electrons to new technologies"

July 2017
Journal Club (Materials Theory Group)
Materials Science and Technology Division
Oak Ridge National Laboratory
Oak Ridge, TN, USA
"Exploring the path from computational prediction to synthesis"

March 2017
American Physical Society
New Orleans, LA, USA
"Soft functionals for hard matter"

March 2017
TMS Annual Meeting
San Diego, CA, USA
"Density functionals and the finite temperature properties of ferroelectric oxides"

January 2017
Electronic Materials and Applications
Orlando, Fl, USA
"First-principles materials design of novel functional oxides"

August 2016
DOE PI Meeting
Gaithersburg, MD, USA
"Computational materials design of high response piezoelectrics"

July 2016
XXVIII IUPAP Conference on Computational Physics
Gauteng, South Africa
"From 2D to 3D and 1D: Manipulating charge and spin at oxide heterointerfaces"

February 2016
Fundamental Physics of Ferroelectrics and Related Materials 2016
Washington, D.C., USA
"Designing high response lead-free piezoelectrics: From first principles"

January 2016
40th International Conference and Expo on Advanced Ceramics and Composites
Daytona Beach, FL, USA
"Computational materials design of novel functional oxides"

October 2015
International Workshop on Lead-free Piezoelectrics and Novel Ferroic Materials
Xi'an, China
"Computational materials design of novel functional oxides: From first principles"

September 2015
University of Tennessee (Department of Materials Science and Engineering)
Knoxville, TN, USA
"Exploring the structure-function relationship in complex oxides: From first principles"

September 2015
Chalmers University of Technology (Department of Microtechnology and Nanoscience)
Gothenburg, Sweden
"Materials modeling: Exploring the computational prediction to synthesis cycle"

May 2015
Extended Leadership Team Meeting (Oak Ridge National Laboratory)
Oak Ridge, TN, USA
"Materials modeling: Exploring the path from computational prediction to synthesis"

February 2015
Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA
"First principles predictions of van der Waals bonded inorganic crystal structures"

November 2014
International Workshop on Multiscale Computational Materials Science
Sendai, Japan
"From ab initio calculations to continuum modeling of gas uptake in nanoporous materials"

September 2014
Georgia Regents University (Department of Chemistry and Physics)
Augusta, GA, USA
"Exploring the structure-function relationship in complex oxides: From first principles"

July 2014
Structure and Dynamics of Confined and Interfacial Fluids: Blending Scattering, Spectroscopy and Computer Modeling Techniques
Oak Ridge National Laboratory
Oak Ridge, TN, USA
"From ab initio calculations to predictive uptake in nanoporous materials"

June 2014
Materials Science and Chemistry Seminar
Oak Ridge National Laboratory
Oak Ridge, TN, USA
"Unraveling the structure-function relationship in complex oxides and weakly bound materials: from first principles"

May 2014
Bible Study Ministries
St. Stephen's Anglican Church
Eight Mile Rock, Grand Bahama, Bahamas
"Computational modeling of energy related materials"

October 2013
Carnegie Melon University (Physics Department)
Pittsburgh, PA, USA
"2DEGs at oxide interfaces: Tuning carrier densities and mobilities"

August 2013
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"

April 2013
Materials Reseach Society
San Francisco, CA, USA
"Enhanced carrier mobilities in two-dimensional electron gases at oxide interfaces"

September 2012
Wake Forest University (Department of Physics)
Winston-Salem, NC, USA
"Getting the lead out: A first principles approach to Pb-free piezoelectrics"

September 2012
Malmö University (Department of Materials Science)
Malmö, Sweden
"London dispersion forces and molecular adsorption processes: H2 adsorption and self assembly of polystyrene"

September 2012
Chalmers University of Technology (Department of Microtechnology and Nanoscience)
Gothenburg, Sweden
"Piezoelectrics for energy applications: From first principles simulations"

February 2012
American Physical Society
Boston, MA, USA
"Understanding the role of London dispersion forces in molecular surface processes"

October 2011
Iowa State University (Materials Science and Engineering Department)
Ames, IA, USA
"Chemically enhanced two dimensional electron gas charge densities at oxide heterostructure interfaces"

August 2011
American Chemical Society
Denver, CO, USA
"London dispersion interactions and molecular surface dynamics"

September 2010
University of Georgia (Physics Department)
Athens, GA, USA
"First principles simulations of piezoelectric oxides"

September 2009
Frontiers in Density Functional Theory
Montauk, NY, USA
"Van der Waals density functional: an appropriate exchange functional"

July 2009
Argonne National Laboratory
Argonne, IL, USA
"First principles simulations of sparsely packed materials for energy relevant applications"

April 2009
Second International Symposium and Workshop on Correlated Electrons in Matter
Gatlinburg, TN, USA
"Applications of the van der Waals density functional"

February 2009
Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA
"First principles simulations of sparsely packed solids"

June 2008
Gordon Research Conference on Computational Chemistry
Mount Holyoke College
South Hadley, MA, USA
"Applications of the van der Waals density functional: DNA and metal organic framework materials"

June 2008
Oak Ridge National Laboratory (Materials Science and Technology Division)
Oak Ridge, TN, USA
"Microscopic interactions, macroscopic effects: modeling the local structure of complex ferroelectric oxides"

June 2008
Electronic Structure Workshop
University of Illinois at Urbana-Champaign
Urbana, IL, USA
"Applications of the van der Waals density functional to DNA and metal organic framework materials"

June 2008
ExxonMobil
Annandale, NJ, USA
"A density functional theory approach to understanding molecular adsorption: Supported-metal catalysts and MOFs"

May 2008
University of Georgia (Physics Department)
Athens, GA, USA
"Van der Waals density functional studies of soft matter: DNA and metal-organic framework materials"

May 2008
Georgia Institute of Technology (Physics Department)
Atlanta, GA, USA
"Van der Waals density functional studies of soft matter: DNA and metal-organic framework materials"

April 2008
American Chemical Society
New Orleans, LA, USA
"First principles study on the effect of metal and interface identities on thin film surface activity."

March 2008
State University of New York, Stony Brook (Chemistry Department)
Long Island, NY, USA
"Density Functional Theory Modeling of Ferroelectric Oxides"

March 2008
American Physical Society
New Orleans, LA, USA
"Self-consistent van der Waals density functional: Development and applications"

January 2008
Laboratory for Surface Modification, Rutgers University
Piscataway, NJ, USA
"Stacking interactions and the Twist of DNA"

April 2007
Brookhaven National Laboratory
Brookhaven, NY, USA
"Long-range interactions and local structure of functional materials from first principles: Ferroelectric superlattices and nucleic acids"

August 2003
European Meeting on Ferroelectrics
Cambridge, UK
"Second principles modeling of temperature-dependent phase transitions in PbTiO3"

Contributed Talks


February 2017 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"

August 2016 CNMS User Group Meeting
Center for Nanophase Materials Science
Oak Ridge National Laboratory
Oak Ridge, TN, USA
"Strain response of weak ferromagnetism in BiFeO3: High-throughput simulations with NEXUS"

February 2016 Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA
"Understanding strain-induced phase transformations in BiFeO3 thin films"

March 2015 American Physical Society
San Antonio, TX, USA
"Interfacial intermixing in δ-doped oxide superlattices"

March 2014 American Physical Society
Denver, CO, USA
"Transparent conducting oxides: A δ-doped superlattice approach"

February 2014 Recent Developments in Computer Simulational Studies in Condensed Matter Physics
Center for Simulational Physics
University of Georgia
Athens, GA, USA
"Oxide heterostructure interfaces and the design of novel functionalities"

January 2014 38th International Conference and Expo on Advanced Ceramics and Composites
Daytona Beach, FL, USA
"Energetics of dopants and oxygen vacancies at grain boundaries in CeO2: Insights from density functional theory"

February 2012 Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA
"Hydrogen storage in expanded graphite: a vdW-DF perspective"

March 2011 American Physical Society
Dallas, TX, USA
"First principles prediction of a morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-(Bi1/2Sr1/2)(Zn1/2Nb1/2)O3 alloy"

February 2011 Recent Developments in Computer Simulational Studies in Condensed Matter Physics
The Center for Simulational Physics
University of Georgia
Athens, GA, USA
"Dispersion interactions and molecular chemisorption processes"

March 2008 American Physical Society
New Orleans, LA, USA
"A theoretical and experimental study of hydrogen storage in metal-organic framework materials"

March 2007 American Chemical Society
Chicago, IL, USA
"Density functional analysis of stabilizing effects of stacking interactions on nucleic acid base pair steps"

March 2007 American Physical Society
Denver, CO, USA
"Interfacial intermixing in ferroelectric superlattices from first principles."
"Density functional analysis of stabilizing effects of stacking interactions on nucleic acid base pair steps"


October 2006 Laboratory for Surface Modification, Rutgers University
Twentieth Annual Symposium
Piscataway, NJ, USA
"Modeling non-local correlations between stacked nucleic acid base pairs"

March 2006 American Physical Society
Baltimore, MD, USA
"A density functional theory study of the non-local correlations between nucleic acids"

March 2005 American Physical Society
Los Angeles, CA, USA
"A DFT study of the effects of preparation conditions on the reactivity of Pt/α-alumina catalysts"

September 2004 American Chemical Society
Symposium on Nanotechnology
Philadelphia, PA, USA
"Oxide-supported metal thin film catalysts: the how and why"

March 2004 American Physical Society
Montreal, Canada
"Molecular dynamics simulations of ferroelectric oxides using the bond valence potential"

March 2003 American Physical Society
Austin, TX, USA
"Density functional theory based empirical modeling of complex oxides"

Posters


June 2013 Electronic Structure
Williamsburg, VA, USA
"Orbital engineering of carrier mobilities and densities at oxide interfaces"

January 2012 Fundamental Physics of Ferroelectrics and Related Materials
Argonne National Laboratory, Argonne, IL, USA
"First principles predictions of morphotropic phase boundaries in Bi-based ferroelectrics"

February 2009 Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA
"Enhanced piezoelectricity in PbTiO3/BaTiO3 superlattices"

February 2008 Laboratory for Surface Modification, Rutgers University
Twenty Second Annual Symposium
Piscataway, NJ, USA
"First principles simulations of hydrogen storage in metal-organic framework materials"

February 2008 Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA
"Understanding the superlattice period dependence of ferroelectrics"

June 2007 Electronic Structure Workshop
Raleigh, NC, USA
"An application of the van der Waals density functional: Stacking interactions of nucleobases"

February 2007 Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA
"Polarization enhancement in short period superlattices via interfacial intermixing"

February 2003 Fundamental Physics of Ferroelectrics
Williamsburg, VA, USA
"Extending first principles modeling with crystal chemistry: A bond-valence based classical potential"

February 2002 Fundamental Physics of Ferroelectrics
Washington, DC, USA
"DFT and Monte Carlo Studies of PZT Local Structure"