Research Colloquia in Computational Materials and Chemical Science
Computational Materials Science Center
Past Schedules:
Spring
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2008
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2009
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2010
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Fall
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2008
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2009
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2010
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Coordinator:
Estela Blaisten-Barojas
Seminars were held on Mondays at 4:30pm in Room 206 of Science and
Technology I.
Spring 2009
February 2
Rough surface adhesion in dry and wet environments
Frank del Rio
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
February 9
Phase transitions of films and adsorbed gases caused by the structure and relaxation of the substrate
Silvina Gatica
Department of Physics and Astronomy, Howard University, Washington D.C.
(Abstract)
February 23
Getting it right. An internally consistent method for the molecular dynamics simulation of surface tension
Raymond Mountain
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
March 9
Spring break - No seminar
March 16
Designing Neutron Sensors Using Open Source Monte Carlo Software
Matthew Schor
Trojan Defense LLC, Reston, VA
(Abstract)
March 23
Deformable Autonomous Vehicles; ongoing research and challenges
William Sandberg
Science Applications International Corporation (SAIC), McLean, VA
(Abstract)
March 30
Nano Materials for Hydrogen Storage
Puru Jena
Department of Physics, Virginia Commonwealth University, Richmond, VA
(Abstract)
April 6
Buckyball Maracas: Chemical and Electrochemical Properties of
Endohedral Fullerenes
Luis Echegoyen
Clemson University, Department of Chemistry, Hunter Laboratories, Clemson, SC
(Abstract)
April 13
"Stitching Time: Accelerating the simulation of materials systems"
Michael Falk
Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD
(Abstract)
April 20
Informatics approach for classification of inorganic crystals
and computer experiments of molecular systems
Estela Blaisten-Barojas
Department of Computational and Data Sciences, George Mason University, Fairfax, VA
(Abstract)
April 27
The quest for optical metamaterials
Eleftherios N. Economou
Institute of Electronic Structure and Lasers
FORTH, Crete, Greece
(Abstract)
May 4
Kinetics of Phase Transitions in block-copolymers
Rama Bansil
Department of Physics, Boston University, Boston, MA,
(Abstract)
Fall 2008
September 8
Lipid Tubules: A Paradigm for Molecularly Engineering Structures
Joel M. Schnur
College of Science, George Mason University, Fairfax, VA
(Abstract)
September 15
Vapor Phase Synthesis of Upconverting Nanocrystals to Generate Red, Green, Blue and White Light
Garry Glaspell
Department of Chemistry, Virginia Commonwealth University, Richmond, VA
(Abstract)
September 22
TBA
Arun Bansil
Physics Department, Northwestern University, Boston, MA
(Abstract)
September 29
HYPERSPECTRAL FLUORESCENCE REMOTE SENSING OF LANDSCAPE MOLECULAR PROBES
John Anderson
Fluorescence Spectroscopy Laboratory,
Engineer Research and Development Center TEC, Alexandria, VA
(Abstract)
October 13
Columbus Day - No seminar
October 27
Thermoelectric Materials, Standards and Metrology
Winnie Wong-Ng
Functional Properties Group, Ceramics Division, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
November 3
Designing Artificial Cells for Biological Energy Conversion
David A. LaVan
Materials Science and Engineering Laboratory, National Institute of Standards and Technology,
Gaithersburg, MD
(Abstract)
November 10
An overview of several armor technologies and high performance computing at
the Army Research Laboratory
Robert Doney
Armor Mechanics Branch, US Army Research Laboratory, Aberdeen Proving Grounds, MD
(Abstract)
November 17
Fracture and plasticity in thin films and small volumes
Dylan Morris
Materials Research Laboratory, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
November 24
Quantum Realization of Incoherent and Coherent Negative Refractive Index Materials
and Their Relationship to Other Quantum Phenomena
Clifford Krowne
Microwave Technology Branch, Naval Research Laboratory, Washington D.C.
(Abstract)
Spring 2008
February 11
Entropy of mixing and entropy of assimilation, an information theoretical view.
Arieh Ben-Naim
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
February 18
Dynamics and Chemistry of Molecular Oxygen on Rutile TiO2(110)
Devina Pillay
Center for Computational Materials Science, Naval Research Laboratory, Washington DC
(Abstract)
February 25
"Quantum Geometrical Operations on Rare-Earth Ensemble"
Ming Tian
Physics and Astronomy Department, George Mason University
(Abstract)
March 3
From Oligomers to Polymers: Theoretical Studies of the Geometrical, Electronic,
and Vibrational Properties of Conjugated Systems
Shujiang Yang
Computational Materials Science Center, George Mason University, Fairfax, VA
(Abstract)
March 10
Spring Break - No seminar
March 17
"Plastic Flow of Amorphous Metals: Insights from In-situ Transmission Electron Microscope Measurements"
Evan Ma
Materials Science Department, Johns Hopkins University, Baltimore, MD
(Abstract)
March 31
Title: Novel Fabrication Methods for Nanowire Logic, Memory and Sensing Devices
Qiliang Li
Electrical and Computer Engineering Department, George Mason University, Fairfax, VA
(Abstract)
April 7
Title: Microstructure-Property Simulations for Low Thermal Expansion Ceramic Composites
Edwin R. Fuller, Jr.
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
April 14
Title: Understanding stochastic events in microstructure evolution
Maria Emelianenko
Department of Mathematics, George Mason University, Fairfax, VA
(Abstract)
>April 21
Title: Whisker Growth from Pb-free Sn Solder Electrodeposits
William Boettinger
NIST Fellow
Metallurgy Division,
Materials Science and Engineering Laboratory,
National Institute of Standards and Technology,
Gaithersburg, MD
(Abstract)
April 28
Title: Analysis of Inter-residue Contact Patterns in Delaunay Tessellated Protein Structures
Todd Taylor
National Institute of Standards and Technology,
Gaithersburg, MD
(Abstract)
Special Seminar: May 16
Title: PISA, or a story about perceptions, expectations, naivety, macromolecular
compounds and their complexity in bioinformatics and crystallography
Eugene Krissinel
European Bioinformatics Institute, Cambridge,
United Kingdom
(Abstract)
Fall 2007
September 10
Using Multivariate Analysis to Extract Chemical
Fluctuation Information from Energy Filtered
TEM (EFTEM) Images
Xiang Li
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
September 17
To make spins in charged quantum dots identical
Alexander Efros
Center for Computational Materials Science, Naval Research Laboratory, Washington D.C
(Abstract)
September 24
"The electronic structure of cathode materials: how to build a better battery"
Michelle Johannes
Center for Computational Materials Science, Naval Research Laboratory, Washington D.C
(Abstract)
October 1
Cheminformatics: Linking chemical structure and biological
activity using machine learning and
datamining techniques
Alex Tropsha
Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina, Chapel Hill, NC
(Abstract)
October 8
Columbus day - No seminar
October 15
Modeling carbon based systems in nanoscience:
from fullerenes and nanotubes to vacancies and
pores in diamond
Miklos Kertsz
Chemistry Department, Georgetown University, Washington DC
(Abstract)
October 22
Title: Combinatorial approach to materials discovery
Ichiro Takeuchi
Department of Materials Science and Engineering, University of Maryland, College Park, MD
(Abstract )
October 29
A Primer on the Patent System
Charles Richard
Attorney-at-Law, Washington DC
(Abstract)
November 5
Title: Coherent Control of a Single Electron Spin in a Quantum Dot: Is Nuclear Spin Polarization Friend or Foe?
Andrew Shabaev
Department of Physics and Astronomy, George Mason University, Fairfax, VA
(Abstract)
November 19
Title: How do atoms pack themselves in amorphous metals?
Howard Sheng
Department of Computational & Data Sciences, George Mason University, Fairfax, VA
(Abstract)
November 26
The Extended Huckel Tight-Binding method from the perspective of
Density Functional Theory
Luis Rincon
Instituto Venezolano de la Investigacion Cientifica, Venezuela and
Center for Nanotechnology, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)
Spring 2007
February 5
"Ab initio auxiliary-field Quantum Monte Carlo"
Wissam Al-Saidi
Department of Physics, Cornell University, Ithaca, NY
(Abstract available)
February 12
"Atomic-Level Structure and Its Evolution in Metallic Glasses"
Hongwei (Howard) Sheng
Department of Materials Science and Engineering, John Hopkins University, Baltimore MD
(Abstract available)
February 19
"Defects in Materials: Computational Approaches at the Atomic Scale"
Daniel Finkenstadt
Center for Computational Materials Science, Naval Research Laboratory, Washington D.C.
(Abstract available)
February 26
"Molecular Dynamics Simulation Studies of Ionic Mobility"
Song Hi Lee
Department of Chemistry, Kyungsung University,Pusan, South Korea
(Abstract available)
March 5
No colloquium due to March Meeting of the American Physical Society.
March 12
No colloquium due to Spring Break.
March 19
"Applications and Implications of MEMS and Nanotechnology "
Michael Huff
MEMS and Nanotechnology Exchange, Reston VA
(Abstract available)
March 26
"Simulation and Virtual Reality for Education and Medical Applications"
Jim X. Chen
Department of Computer Science, George Mason University, Fairfax, VA
(Abstract available)
April 2
"Metal Ions and Metal-Organic Complexes in Solution"
Orkid Coskuner
Physical and Chemical Properties Division, NIST, Gaithersburg, MD
and SSRL/EMSI, Stanford University, Palo Alto,CA
(Abstract available)
April 9
"FIXING BY THINKING: The power of dimensional analysis"
E. N. Economou
Department of Physics, University of Crete and FORTIS
(Abstract available)
April 16
"Concepts in Molecular Design: Targeting the Peptide RGD"
Wei Chen
Center for Advanced Research in Biotechnology, Rockville, MD
(Abstract available)
April 23
"The Fourth Quadrant: A dream comes true"
E. N. Economou
Department of Physics, University of Crete and FORTIS
(Abstract available)
April 30
"CATALYTIC SITE IDENTIFICATION IN PROTEINS: A COMPUTATIONAL GEOMETRY AND MULTI-BODY STATISTICAL POTENTIAL APPRAOCH"
D. Andrew Carr
Computational Materials Science Center, George Mason University, Fairfax, VA
(Abstract available)
Fall 2006
September 11
"Computational Studies of Iron-sulfur Proteins: Electronic Devices of Living Cells"
Toshiko Ichiye
Department of Chemistry, Georgetown University, Washington DC
(Abstract available)
September 18
"SEMPA Investigations of Nanomagnetism"
John Unguris
Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
September 25
"Interface structure and device properties of SrTiO3 on Si (001)"
Kristopher E. Anderson
Center for Computational Materials Science, Naval Research Laboratory, Washington D.C.
(Abstract available)
October 2
"Bio-inspired Materials and Processes"
Leonard Buckley
Materials Chemistry Branch, Naval Research Laboratory, Washington D.C.
(Abstract available)
October 9
No colloquium due to Columbus day holiday.
October 16
"Analysis of Rotor Wake Aerodynamics During Maneuvering Flight Using a Free-Vortex Wake Methodology"
Shreyas Ananthan
Computational Materials Science Center, George Mason University and
Materials Science and Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
October 23
"Simulation of Materials Properties Using the Tight-Binding Method"
Michael J. Mehl
Director, Center for Computational Materials Science, Naval Research Laboratory, Washington D.C.
(Abstract available)
October 30
"The Issue of Credibility in Scientific Data "
Ronald Munro
Materials Science and Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
November 6
"Applying Nanotechnologies in Clinical Proteomics "
David Geho
Center for Applied Proteomics and Molecular Medicine, George MAson University,Manassas, VA
(Abstract available)
November 13
"Application of Computational Methods for Drug Design and Discovery"
Jayendra Bhonsle
Dept. of Medicinal Chemistry,Walter Reed Army Institute of Research, Silver Spring, MD
(Abstract available)
November 27
"From Computational Chemistry and Computational Biology to Computer-aided Drug Discovery
"
Zengjian Hu
LAboratory of Molecular Computations and Bioinformatics, Howard University, Washington DC
(Abstract available)
December 4
"STRUCTURE AND STABILITY OF SUSPENDED METAL MONATOMIC CHAINS
"
Anwar Hasmy
NIST Center for Theoretical and Computational Nanosciences,
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
Spring 2006
February 6
"Superconductivity of Alkali Metals under High Pressure"
Lei Shi
School of Computational Sciences, George Mason University
(Abstract available)
February 13
"Terahertz-Frequency Sensing Science & Electronic Technology for Defense"
Dwight Woolard
Army Research Laboratory, Army Research Office, Research Triangle Park, NC
(Abstract available)
February 20
"Numerical Results for Vibrons in
Solid Hydrogen at High Pressure and High Temperature"
Joe Feldman
Center for Computational Materials Science, Naval Research Laboratory, Washington D.C.
(Abstract available)
March 6
"Calculation of Free Energies Using Transition-Monte Carlo Simulation"
Vincent Shen
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
March 20
"Computational Study of Localization of Plastic
Shear Events in Glassy Materials"
Qing Peng
Geophysical Laboratory, The Carnegie Institution, Washington D. C.,
(Abstract available)
March 27
"Challenges of quantum chemical methodologies for the study of the
physical and chemical properties of materials at the nano-scale"
Carlos Gonzalez
Director, NIST Center for Theoretical and Computational Nanosciences,
National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
April 3
"Motion of individual grain boundaries and triple junctions in metals
"
Vladimir Ivanov
School of Computational Sciences, George Mason University, Fairfax, VA
(Abstract available)
April 10
"
Calculations of Magnetism in Gold Nano-clusters"
Rudy Magyar
Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract available)
April 17
"Introduction to Basic and Applied Research in Fluorescence"
Clint Smith
Fluorescence Remote Sensing Laboratory, U.S. Army Engineering Research and Development, Alexandria, VA
(Abstract available)
April 24
"Ultrafast Microwave Annealing of Ion-implanted SiC and the
High-frequency Power Output Performance of GaN/AlGaN HEMT Devices"
Rao Mulpuri
Electrical and Computer Engineering Department, George Mason University, Fairfax, VA
(Abstract available)
Fall 2005
September 12
Michael Leamy
The MITRE Corporation, McLean, VA
"Finite Element Modeling of Carbon Nanotubes"
(Abstract available)
September 19
Mark Krekeler
Environmnental Science and Policy Department, George Mason University, Fairfax, VA
"Transmission electron microscopy Studies of Amorphous Fe-oxides in Soils"
(Abstract available)
September 26
Karen Sauer
Physics and Astronomy Department, George Mason University, Fairfax, VA
"Pushing low-field magnetic resonance to the limit"
(Abstract available)
October 3
Dmitri Klimov
School of Computational Sciences, George Mason University, Prince Williams, VA
"Using mechanical force to unfold and refold proteins"
(Abstract available)
October 10
No seminar due to Columbus Day holiday
October 17
Tunna Baruah
Center for Computational Materials Science,
Naval Research Laboratory, Washington DC
"First-principles study on a bio-mimetic light-harvesting molecular triad"
"
(Abstract available)
October 24
Dale Koelling
Office of Science, US Department of Energy, Germantown, MD
"Density Functional Theory - What Kind of a Theory is it?"
(Abstract available)
October 31
Kevin Jensen
Naval Research Laboratory, Washington D.C. and
Inst. for Res. El. App. Phys, University of Maryland, College Park
"Numerical Modeling of Field-Enhanced Photoemission from Metals and Coated Materials"
(Abstract available)
November 7
Karl Irikura
Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD
"From Quantitative Metrology to Qualitative Reactivity Using Quantum Chemistry"
(Abstract available)
November 14
Robert Shull
Magnetic Materials Group, National Institute of Technology, Gaithersburg, MD
"NANOMAGNETISM:
FOUNDATIONS FOR THE NEXT GENERATION""
(Abstract available)
November 21
Rajesh Ganesan
Systems Engineering and Operations Research, George Mason University, Fairfax
"Nanoscale Process Monitoring and Control in Chemical Mechanical
Planarization: A Multiresolution Analysis and
Machine Learning Approach"
(Abstract available)
Spring 2005
February 7
Silvina Gatica
Department of Physics, Penn State University, University College, Pennsylvania
"Adsorbed gases in bundles of carbon nanotubes: theory and simulation"
(Abstract available)
February 14
Guanming Wang
Laboratory of Computational Physics, naval Research laboratory, Washington D. C.
"Density functional study of interactions of particles on surfaces"
(Abstract available)
February 21
Martin Munoz
Department of Physics, Virginia Commonwealth University, Richmond, VA
"II-VI Semiconductor Quantum Dot for Visible Emission Applications"
(Abstract available)
February 28
(cancelled because of weather conditions)
Kyungwha Park
Center for Computational Materials Science, Naval Research Laboratory, Washington DC
"First-Principles Calculations on Single-Molecule Nanomagnets"
(Abstract available)
March 7
Marc Donohue
Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, MD
"Why Molecules at Surfaces are Compressed"
(Abstract available)
March 14
No seminar due to Spring break
March 21
No seminar due to APS March meeting
March 28
Louis Bloomfield
Department of Physics, University of Virginia, Charlottesville, VA
"Magnetism and Dynamics in Clusters of Atoms"
(Abstract available)
April 4
Kit Bowen
Department of Chemistry, John Hopkins University, Baltimore, MD
"NEGATIVE IONS WITH DIFFUSE EXCESS ELECTRONS"
(Abstract available)
April 11
Marco Lanzagorta
Center for Computational Science, Naval Research Laboratory, Washington DC
"HYBRID QUANTUM COMPUTING"
(Abstract available)
April 18
Mark A. Fleischer
Applied Physics Laboratory, Johns Hopkins University, Laurel, MD
"Statistical Mechanics Partition Functions with Modified Potential
Energy Landscapes"
(Abstract available)
April 25
Kyungwha Park
Center for Computational Materials Science, Naval Research Laboratory, Washington DC
"First-Principles Calculations on Single-Molecule Nanomagnets"
(Abstract available)
May 2
Vicky Lynn Karen
National Institute of Standards and Technology, Gaithersburg, MD
"Crystallographic Data for Non-Organic Materials"
(Abstract available)
Fall 2004
September 13
Daniel Carr
Department of Applied and Engineering Statistics, IT&E, George Mason University
"Continuing Developments in Visualization Software at GMU
Featuring CCmaps and Glisten"
(Abstract available)
September 20
Boris Veytsman
School of Computational Sciences, George Mason University
"Closed Loop Phase Diagrams in Liquid Mixtures: From Theory to Simulations"
(Abstract available)
September 27
Maria M. Marino
Department of Chemistry, University of Memphis
"Ab Initio Calculations on Systems Containing Very Heavy Elements: The Relativistic Pseudopotentional"
(Abstract available)
October 4
Igor Zutic
Center for Computational Materials Science, Naval Research Laboratory, Washington DC
"Concepts in Spin-Polarized Transport"
(Abstract available)
October 11
No seminar due to Columbus day holiday
October 18
Gary Prinz
Institute for Nanoscience, Naval Research Laboratory, Washington DC
"Research Programs in the Institute for Nanoscience at the Naval Research Laboratory"
(Abstract available)
October 25
Dimitris E. Ioannou
Department of Electrical Engineering, George Mason University
"Silicon on Insulator (SOI): Technology and Nanodevices"
(Abstract available)
November 1
A. K. Rajagopal
Electronic Materials, Naval Research Laboratory, Washington DC
"Quantum Entanglement and its Ramifications"
(Abstract available)
November 8
Kiki Ikossi
Department of Electrical Engineering, George Mason University
"Nanostructures and Advance Materials in Electronic Devices"
(Abstract available)
November 15
Lynn Kurihara
Materials Science Division, Naval Research Laboratory, Washington DC
"Chemical Synthesis and Processing of Nanostructured Powders and Films"
"
(Abstract available)
November 22
Andrew Shabaev
Center for Computational Materials Science, Naval Research Laboratory, Washington DC
"OPTICAL EXCITATIONS AND SPIN CONTROL IN SEMICONDUCTOR QUANTUM DOTS"
(Abstract available)
Spring 2004
February 2
Walter Ermler
National Science Foundation,Arlington, VA
"Reliable Electronic Structure Calculations for Heavy Element Chemistry"
(Abstract available)
February 9
Chi Yang
School of Computational Sciences, George Mason University
"Prediction of Flows over an Appended-Underwater Body"
(Abstract available)
February 16
Barry Schneider
National Science Foundation, Arlington, VA
"The Discrete Variable Method for the Solution of the
Time-Dependent Schroedinger Equation"
(Abstract available)
February 23
Charles Clark
National Standards and Technology, Gaithersburg, MD
"Superfluid and Laser Analogies with Coherent Matter Waves"
(Abstract available)
March 1
Michael Zachariah
Dep. Mechanical Engineering, Univerity of Maryland, College Park
"Growth and Reactivity Studies of Aerosol NanoParticles"
(Abstract available)
March 8
No seminar due to Spring break
March 15
Felix Buot
School of Computational Sciences, George Mason University
"Computational Challenges of Nanoscience and Nanotechnology"
(Abstract available)
March 22
John Lyver, IV
NASA Headquarters, Office of Safety and Mission Assurance
"NASA's Mars Science and Strategy: Follow the Water"
(Abstract available)
March 29
Yaakov S. Weinstein
Center for Computational Materials Science,
Naval Research Laboratory, Washington, DC
"Randomness for Quantum Computation"
(Abstract available)
April 5
Michelle Johannes
Center for Computational Materials Science,
Naval Research Laboratory, Washington, DC
"Electronic Structure Calculations of Sodium Cobaltate"
(Abstract available)
April 12
Samar Guharay
"New Frontiers on Ion Beam Research for "Nanoscience and
Nanotechnology"
(Abstract available)
April 19
Celia Merzbacher
Agency Representative, Office of the President,National Science and Technology Council,
Washington D.C.
"The National Nanotechnology Initiative: A Policy Perspective"
(Abstract available)
Fall 2003
September 8
Edwin Garcia
Materials Science Division, National Institute of Standards and Technology, Gaithersburg, MD
"Microstructural Design of Rechargable Lithium-Ion Batteries"
(Abstract available)
September 15
Marc Nyden
Building and Fire Research Laboratory, National Standards and Technology, Gaithersburg, MD
"Towards the Development of a Theory of Reation Rates for Large Molecules"
(Abstract available)
September 22
Gerhard Wellein
Regional Research Center, HPC Beratung, Erlagen, Germany
"Application performance of state of the art processors"
(Abstract available)
September 29
William Gadzuk
National Standards and Technology, Gaithersburg, MD
"Quantum Mirages in Scanning Tunneling Microscopy of Nanostructures:
the complimentary roles of analytic models and computer simulations"
(Abstract available)
October 6
Thomas Wanner
Department of Mathematics, George Mason University
"Pattern Formation in Cahn-Hilliad Type Models"
(Abstract available)
October 13
No seminar due to Columbus day holiday
October 20
Elisabeth Smela
Department of Mechanical Engineering, University of Maryland, College Park, MD
"Conducting Polymer Micro-Actuators
"
(Abstract available)
October 27
Yuri Mishin
School of Computational Sciences, George Mason University
"Atomistic Modeling of Diffusion Processes in Crystalline Materials"
(Abstract available)
November 3
Dimitrios Papaconstantopoulos
Center for Computational Materials Science, Naval Research Laboratory, Wahington D. C.
"Tight Binding Methodologies for Efficient Electronic Structure and Total Energy Evaluations"
(Abstract available)
November 10
Rainald Lohner
School of Computational Sciences, George Mason University
"Enhancing Accuracy and Speed for Incompressible Flow Solvers" (Abstract available)
November 17
Eugene Tsiper
Center for Computational Materials Science, Naval Research Laboratory, Wahington D. C.
"Polarization interactions in large organic molecules,
molecular aggregates and solids" (Abstract available)
November 24
Jeff Tollaksen
School of Computational Sciences, George Mason University
"New temporal and nonlocal aspects of quantum theory and their relevance
to the dynamics of molecules" (Abstract available)
Spring 2003
February 3
William J. Boettinger
Metallurgy Division, National Institute of Standards and Technology, Gaithesburg, MD
"Modeling of Diffusion Processes in Metals and Alloys"
(Abstract available)
February 10
Chi Yang
School of Computational Sciences, George Mason University
"Hydrodynamic Optimization Using Integrated CFD Tools"
(Abstract available)
February 17
(cancelled because of snow)
February 24
Satyam Priyadarshy
Department of Chemistry, Duke University, Durham, NC
"Unraveling the Mystery of DNA Conductivity"
(Abstract available)
March 3
2003 American Physical Society Meeting. There is no colloquium this week
March 10
Spring Break
March 17
James Warren
Center for Theoretical and Computational Materials Science,
National Institute of Standards and Technology, Gaithesburg, MD
"Phase Field Modeling of Microstructure Formation"
(Abstract available)
March 24
Stephen Langer
National Institute of Standards and Technology, Gaithesburg, MD
"Object Oriented Modeling of Microstructural Physics"
(Abstract available)
March 31
Dilip Banargee
Advanced Technology Program, National Institute of Standards and Technology, Gaithesburg, MD
"Modeling of Solidification and Microsegregation in
Multicomponent Alloys"
(Abstract available)
April 7
Dan Anderson
Department of Mathematics, George Mason University
"Modeling the Solidification of Ternary Alloys in Mushy Layers"
(Abstract available)
April 14
Abhijit Dasgupta
Department of Mechanical Engineering, University of Maryland, College Park, MD
"Nanomechanics as a key enabler for nanotechnology:
A mechanical engineer's perspective
"
(Abstract available)
April 21
Aaron Aguayo
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Metals Near Quantum Critical Points: Sc_3In, Ni_3Al, Ni_3Ga and
Ni_3In"
(Abstract available)
April 28
Bijan K. Rao
Department of Physics, Virginia Commonwealth University, Richmond, VA
"Atomic clusters - A new source of materials"
(Abstract available)
Spring 2002
February 4
Rajendra Zope
School of Computational Sciences, George Mason University
"Temperature Dependence of the Polarizability of Sodium Clusters"
(Abstract available)
February 11
Anne Chaka
Chemistry ,
National Institute of Standards and Technology, Gaithesburg, MD
"Quantum Mechanics in the Automobile"
(Abstract available)
February 18
Harry Gotsis
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"NRL-tight binding method and applications"
(Abstract available)
February 25
Paul Larson
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Magnetic Properties and Magnetic Anisotropy of Pure and Doped YCo_5"
(Abstract available)
March 4
Samed Halilov
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Pauli Principle and Low-lying Excitations in Itinerant Ferromagnets"
(Abstract available)
March 11
Spring Break
March 18
Nicos S. Martys
National Institute of Standards and Technology, Gaithesburg, MD
"Modeling Comlex Fluids Using Lattice Boltzmann and Dissipative
Particle Dynamics Methods
"
(Abstract available)
March 25
James C. Ellenbogen
Nanosystems Group, The MITRE Corporation, McLean, VA
"Toward Nanocomputers: Shrinking Electronic Computer Circuits
Down to the Molecular Scale"
(Abstract available)
April 1
G. Bruce Taggart
Matrials Research Division, National Science Foundation, Arlington, VA
"NSF Funding Opportunities: Current Status and Future Prospects with
Emphasis on the Mathematical and Physical Sciences
"
(Abstract available)
April 8
Ronald Rehm
National Institute of Standards and Technology, Gaithesburg, MD
"MATHEMATICAL MODELS OF FIRE:
RECREATING THE WORLD TRADE CENTER FIRES"
(Abstract available)
April 15
Shapour Azam
Department of Mechanical Engineering, University of Maryland, College Park, MD
"Multi-Objective Genetic Algorithms: Introduction and
Some Advances"
(Abstract available)
Fall 2001
September 10
Kenneth De Jong
Computer Science Department, School of Information Technology, George Mason University
"An Introduction to Evolutionary Computation and its Applications"
(Abstract available)
September 17
Sandra Greer
Department of Chemistry,
University of Maryland, College Park, MD
"Truth, Justice, and the Scientific Way: Ethical Issues of a
Working Scientist"
(Abstract available)
September 24
Jay Sullivan
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Computational Techniques for Predicting Spintronic Devices"
(Abstract available)
October 1
Steve Hellberg
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Introduction to Quantum Information Processing"
(Abstract available)
October 8
Columbus Day Break
October 15
Judith Harrison
Chemistry Department, US Naval Academy, Annapolis, Annapolis, MD
"Molecular Dynamics Simulations of the Friction of Self-Assembled
Monolayer Systems"
(Abstract available)
October 22
Merrilea J. Mayo
Departmentof Materials Science and Engineering, The Pennsylvania State University, University Park, PA
"Surface and Interfacial Energy Effects in Nanocrystalline Materials:
Some Consequences for Materials Processing and Properties"
(Abstract available)
October 29
Altaf H. Carim
Departmentof Materials Science and Engineering, The Pennsylvania State University, University Park, PA
"Microstructural Observations and Thermodynamic Evaluation
of Interfacial Reaction Products"
(Abstract available)
November 5
Iosif Vaisman
School of Computational Sciences, George Mason University
"Computational Geometry of Molecular Structure"
(Abstract available)
November 12
Martin Ossowski
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Ab-initio Molecular Dynamics Studies of
Phase Transitions in Ionic Molecular Solids"
(Abstract available)
November 19
Tunna Baruah
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"Studies of Impurity Doped Simple Metal Clusters"
(Abstract available)
Spring 2001
February 5
Ray Mountain
National Institute of Standards and Technology,
Gaithersburg, MD
"A brief look at supercritical fluids through the molecular
dyanamics window."
(Abstract available)
February 12
D.A. Papaconstantopoulos
Center of Computational Material Science,
Naval Research Laboratory, Washington D.C.
"RECENT PROGRESS USING TIGHT-BINDING METHODS"
(Abstract available)
February 19
A. V. Ruban
Center for Atomic-Scale Materials Physics, Department of Physics,
Technical University of Denmark, Lyngby, Denmark.
"Surface segregation in transition metal alloys"
(Abstract available)
February 26
Fernando Grinstein
Naval Research Laboratory, Washington D. C.
On the Numerical Simulation of High Reynolds-Number Inhomogeneous Flows"
(Abstract available)
March 5
Spring Break
March 12
Denise Caldwell
Atomic and Molecular Physics Division,
National Science Foundation, Washington D. C.
"Synchrotron Radiation Experiments in Atomic Physics"
(Abstract available)
March 19
Simonetta Liuti
Physics Department, University of Virginia, Charlostsville, VA
"The Split Personality of the Quark"
(Abstract available)
March 26
Nicola Marzari
Department of Chemistry,Princeton University, Princeton, NJ
"Real Time Chemical Reactions Via Ab-initio Molecular Dynamics"
(Abstract available)
April 2
James Lee
Dept. of Mechanical and Aerospace Engineering, George Washington Univ., Washington D.C.
"Introduction to Micro-Continuum Field Theory"
(Abstract available)
April 9
Alexander Roytburd
Materials Science Department, University of Maryland, College Park, MD
"Physics and Design of Polydomain Materials"
(Abstract available)
April 16
Igor Vidensky
Catholic University of America, Washington, DC
"The Environment-sensitive Mechanical Behavior of Solids"
(Abstract available)
April 23
Alexander Y. Lozovoi
Chemistry Department, University of Cambridge, United Kingdom
"Initial oxidation of NiAl: What can we learn from ab initio
calculations?"
(Abstract available)
Fall 2000
September 11
Mariana Guerrero
University of Maryland, College Park, MD
"Study of Stripe Phases and Superconductivity in an Electronic Model
for High Temperature Superconductors"
(Abstract available)
September 18
Felix A. Buot
Naval Research Laboratory, Washington D. C.
"Duality Theory of Self-oscillations in Quantum Tunneling Nanostrucures"
(Abstract available)
September 25
Leticia Pibida
National Institute of Standards and Technology, Gaithersburg, MD
"Laser Mass Spectrometry as a Sensitive Tool for Analysis of Rare
Atomic Traces"
(Abstract available)
October 2
T. Patrick Martin
Max-Planck-Institute, Stuttgart, Germany
"Thin film growth on a fullerene molecule"
(Abstract available)
October 9
Columbus day holiday
October 16
Andrew Reid
Department of Materials Science, Northwestern University, Chicago, Ill
"Smart Nonlinear Modeling: Dislocations and the Martensitic Embryo"
(Abstract available)
October 23
Yuri Mishin
School of Computational Sciences, George Mason University
"Random Walk Theory of Difussion in Solids"
(Abstract available)
October 30
Plamen A. Demirev
Department of Chemistry and Biochemistry, University of Maryland, College Park, MD
"Bioinformatics-based Approaches for Microorganism Identification by
Mass Spectrometry"
(Abstract available)
November 6
Adrian Roitberg
National Institute of Standards and Technology, Gaithersburg, MD
"Molecular Dynamics/Quantum Mechanics Studies of Spectra and Reactions "
(Abstract available)
November 13
Craig S. Hartley
Air Force Office of Scientific Research, Arlington, VA
"Multiscale Modeling of Dislocation Processes"
(Abstract available)
November 20
Akira Suzuki
School of Computational Sciences, George Mason University
"Atomistic Simulation of Point Defects in Grain Boundaries"
(Abstract available)
Spring 2000
February 7
Jens Kortus
Georgetown University and
Center for Computational Materials Science, Naval Research Laboratory, Washington DC
"Ab initio DFT studies
of boron-nitrogen compounds on massively parallel computers"
(Abstract available)
February 14
Jaroslav Fabian
Physics Department, University of Maryland, College Park, MD
"Spintronics: Information Storage and Transfer by Spins of Conduction Electrons"
(Abstract available)
February 21
John Pask
Center for Computational Material Science, Naval Research Laboratory, Washington, DC
"Real-Space, Finite-Element Approach to Large-Scale Electronic-Structure
Calculations"
(Abstract available)
February 28
Robin Selinger
Physics Department, Catholic University, Washington, DC
"How things bend and break: theory and simulation of deformation and
fracture"
(Abstract available)
March 6
Steven W. Rick
Advanced Biomedical Computing Center, National Cancer Institute, Frederick, MD
"Better, faster descriptions of molecular
interactions for computer simulations"
(Abstract available)
March 13
T. Patrick Martin
Max-Planck-Institute, Stuttgart, Germany
Is C_60 a "hard sphere"?
(Abstract available)
March 20
Susan Gregurich
Center for Advanced Research in Biotechnology, NIST, Rockville, MD
"Ab Initio Protein Structure Prediction and a
Comparative Genetic Algorithm"
(Abstract available)
March 27
Gerhard Hummer
Laboratory of Chemical Physics, National Institutes of Health, Bethesda, MD
"Hydrophobic Effects: From Small Solutes to Proteins"
(Abstract available)
April 3
Verne Jacobs
Center for Computational Materials Science,
Naval Research Laboratory, Washington D.C.
"Computation of Optical Properties for Quantized Electronic Systems"
(Abstract available)
April 10
Mohammed Lach-hab
Institute for Computational Sciences, George Mason University, and
Naval Research Laboratory, Washington, D.C.
"The elastic Properties and the Electronic strucure of Lead Chalcogenide
semiconductors: PbTe, PbSe, PbS"
(Abstract available)
April 17
Yuri Mishin
Department of Materials Science and Engineering
Virginia Polytechnic Institute & State University
"COMPUTER SIMULATION OF MATERIALS: Atomic interactions
to mechanical behavior"
(Abstract available)
Fall 1999
September 13
Sheryl H. Ehrman
Department of Chemical Engineering, University of Maryland,
College Park, MD
"Nanoparticle Formation in a High Temperature Process"
(Abstract available)
September 20
Sridhar Gorti
Naval Research Laboratory, Washington DC
"Protein Solution and Crystallization Dynamics: Experimental
and Computational Techniques"
(Abstract available)
September 27
Richard J. Colton
Chemistry Division, Naval Research Laboratory, Washington, DC
"Measuring Forces by Atomic Force Microscopy: Imaging, Molecular
Recognition, Nanomechanics and Biosensor Applications"
(Abstract available)
October 4
Larry Boyer
Center for Computational Materials Science, Naval Research
Laboratory, Washington D.C.
"Application of Density Functional Theory Using Localized Densities"
(Abstract available)
October 18
T. Patrick Martin
Max-Planck-Institute, Stuttgart, Germany
"Fission of Multiply Charged Metal Clusters"
(Abstract available)
October 25
John D. Weeks
Institute for Physical Science and Technology, University of Maryland, College Park, MD
"From molecular scale structure to interface formation in liquids"
(Abstract available)
November 1
John W. Mintmire
Chemistry Division, Naval Research Laboratory, Washington D.C.
"Carbon Nanotubes: Band Structure with a Twist"
(Abstract available)
November 8
Noam Bernstein
Center for Computational Materials Science,
Naval Research Laboratory, Washington D.C.
"Multiscale simulations of fracture in silicon"
(Abstract available)
November 22
Michele Anderson
Naval Research Laboratory, Washington D.C.
"Composite Aerogels: Creating Chemical and Materials
Flexibility on the Nanoscale in a Macroscopic Structure"
(Abstract available)
November 29
Abdullah Al Sunaidi
Institute for Computational Sciences, George Mason University, and
Department of Physics, University of Maryland, College Park, MD
"Cluster-Cluster Aggregation of Binary Colloidal Mixtures"
(Abstract available)
Spring 1999
February 8
Russell D. Johnson III
Computational Chemistry Group. Physical and Chemical Properties Division,
National Institute of Standards and Technology, Gaithersburg, MD
Spectroscopy, Thermochemistry, and Computational Chemistry:
The Hydroxymethyl (CH2OH) Radical
(Abstract available)
February 15
Mounir Tarek
Center for Neutron Research, National Institute of Standards
and Technology, Gaithersburg, MD and University of Pennsylvania
Probing the Structure and Dynamics of Biological Systems,
Molecular Dynamics Simulation & Neutron Scattering Experiments
(Abstract available)
February 22
Jacqueline Le Moigne
Applied Information Sciences Branch, NASA/Goddard Space Flight Center
Automatic Image Registration of Remotely Sensed Data
(Abstract available)
March 1
Michael Gilson
Center for Advanced Research in Biotechnology, National Institute of
Standards and Technology
Computer Applications in Molecular Recognition
(Abstract available)
March 8
Anthanassios Z. Panagiotopoulos
Institute for Physical Science and Technology and
Department of Chemical Engineering, University of Maryland, College Park, MD
"Monte Carlo simulations of phase and conformational transitions in polymeric
and surfactant systems
(Abstract available)
March 15
No colloquium today due to Spring break.
March 22
Keith Ward
Office for Naval Research, Arlington, VA
"Biophysics" Science and Technology Programs
at the Office of Naval Research
(Abstract available)
March 29
Fernando Ruette
Instituto Venezolano de la Investigacion Cientifica, Venezuela and
National Institute of Standards and Technology, Gaithersburg, MD
"Parametric Hamiltonians"
(Abstract available)
April 5
Marco Fornari
Center for Computational Material Sciences, Naval Research Laboratory
"Tight binding recursion methods: application to semiconductor
microstructures"
(Abstract available)
April 12
C. Stephen Hellberg
Center for Computational Material Sciences, Naval Research Laboratory
"Unusual Magnetism on Surfaces"
(Abstract available)
April 19
Theodore L. Einstein
Department of Physics, University of Maryland, College Park, MD
"Statistical Properties of Stepped Surfaces: Melding Quantitative
Experiments, Simple Analytical Models, and Computer Simulations"
(Abstract available)
April 26
Sherif Kafafi
Center for Advanced Research in Biotechnology, Gaithersburg, MD
"Computer Modeling of Chemical and Biochemical Systems
Using Density Functional Methods"
(Abstract available)
July 13
T. Patrick Martin
Max-Planck-Institut, Stuttgart, Germany
"Virus-like Clusters of Atoms and Molecules"
(Abstract available)
Fall 1998
September 11
Sharon C. Glotzer
Center for Theoretical and Computational Materials Science,
National Institute of Standards and Technology, Gaithersburg, MD
Spatially Correlated Dynamics in Glass-forming Liquids: New Results from
Computer Simulation
(Abstract available)
September 21
Joseph Slusher
Physical and Chemical Properties Division, National Institute of Standards
and Technology, Gaithersburg, MD
Free Energy Predictions in
Aqueous Mixtures and Quasi-2-dimensional Systems via Molecular Dynamics
(Abstract available)
September 28
William Zuk
Laboratory for the Structure of Matter,
Naval Research Laboratory, Washington D.C.
Protein Crystallization Mechanisms in Microgravity
October 5
Vicky Lynn Karen
Crystallographic Data Center, National Institute of Standards
and Technology, Gaithersburg, MD
Current Activities in the NIST Crystallographic Data Center
(Abstract available)
October 12
No colloquium today due to Columbus Day.
October 19
Carlos Gonzalez
National Institute of Standards and Technology, Gaithersburg, MD
Theoretical Study of Binding Properties of Nickel Clusters
(Abstract available)
October 26
Johanna M. H. Levelt Sengers
NIST Fellow Emeritus, National Institute of Science and Technology, Gaithersburg, MD
Supercritical Fluids: their Properties and Appplications
(Abstract available)
November 2
Nicola Marzari
Naval Research Laboratory, Washington D. C.
Ab-initio molecular dynamics: exotic
events in simple metals
(Abstract available)
November 9
Marco Fornari
Naval Research Laboratory, Washington D. C.
Floating bonds and gap states in a-Si and a-Si:H from first principle
calculations
(Abstract available)
November 16
Amy Liu
Physics Department, Georgetown University, Washington D.C.
Structural Phase Stability and Electron-Phonon Coupling in Lithium
(Abstract available)
November 23
Jay Rasaiah
Departments of Physics and Chemistry, University of Maine, Orono
Friction Coefficients of Ions in Aqueous Solution
(Abstract available)
Spring 1998
February 2
Estela Blaisten-Barojas
CSI, Geoerge Mason University
``Molecular Dynamics Simulation of Fission in Highly Charged Metal Clusters''
(Abstract available)
February 9
Dirk Porezag
Naval Research Laboratory, Washington D. C.
The Density-Functional based Tight-Binding Method (DF-TB): Polymerized C_60 Clusters.
(Abstract available)
February 16
Mark R. Pederson
Naval Research Laboratory, Washington D. C.
Applications of Density-Functional Theory to Clusters
(Abstract available)
February 23
Lisa Veitch
Institute for Defense Analyses, Alexandria, VA.
PROCESSING AND APPLICATION OF POLYMER MATRIX COMPOSITE MATERIALS
(Abstract available)
March 2
Tom Reinecke
Naval Research Laboratory, Washington D. C.
``CONFINED PHOTONS IN SEMICONDUCTOR MICROCAVITIES''
(Abstract available)
March 9
No colloquium today due to Spring break.
March 16
Adrian E. Roitberg
National Institute of Science and Technology, Gaithersburg, MD
``Genetic Algorithms: Introduction and Application to Protein
Conformations and to Clusters''
(Abstract available)
March 23
Cynthia McIntyre
Physics Department, George Mason University
``Electron-Phonon Interactions in Semiconductor Heterostructures''
(Abstract available)
March 30
Kristl Hathaway
Magnetic Materials Group, Office of Naval Research, Alexandria, VA
``The Physics of Giant Magnetostriction''
(Abstract available)
April 6
Luz Martinez-Miranda
Dept. of Materials and Nuclear Eng.,
University of Maryland, College Park
``Structural Studies of Partially Confined Smectic Liquid Crystal Films''
(Abstract available)
April 13
Ronald Cohen
Geophysical Laboratory, Carnegie Institution of Washington
``First-principles Studies of Ferroelectrics''
(Abstract available)
April 20
Sharon Glotzer
National Institute of Science and Technology, Gaithersburg, MD
``TBA''
(Abstract available)
Fall 1997
September 8
Hollis Wickman
National Science Foundation and Naval Research Laboratory
``Order out of Chaos: A Self-Organized Two-Dimensional Colloid Crystal''
(Abstract available)
September 15
Adrian E. Roitberg
National Institute of Science and Technology, Gaithersburg, MD
ROLE OF MULTIPLE MINIMA IN PROTEIN VIBRATIONAL SPECTROSCOPY.
ANHARMONIC EIGENFUNCTIONS FOR DIFFERENT CONFORMERS.
(Abstract available)
September 22
Steven C. Erwin
Complex Systems Theory Branch, Naval Research Laboratory, Washington D. C.
FACETING AND PLANARIZATION IN SILICON SURFACES
(Abstract available)
September 29
Shiv N. Khanna
Physics Department, Virginia Commonwealth University, Richmond, VA
`` Magnetism of Atomic Clusters and Their Assemblies''
(Abstract available)
October 6
James A. Given
Center for Advanced Research in Biotechnology and
National Institute of Science and Technology, Gaithersburg, MD
`` A New Class of Parallel Diffusion Algorithms''
(Abstract available)
October 13
No colloquium today due to Columbus Day holiday.
October 20
Lyle H. Schwartz
President, Associated Universities Inc., Washington D.C., formerly
Director, Materials Science and Engineering Laboratory, NIST, Gaithersburg, MD
`` Cooperation in Materials Theory: The Evolution of the Materials Theory
Center at NIST ''
(Abstract available)
October 27
Robert Shull
Magnetic Materials Group, National Institute of Standards and Technology, Gaithersburg, MD
``MAGNETIC PROPERTIES OF NANOMATERIALS''
(Abstract available)
November 3
Sheldon M. Wiederhorn
National Institute of Standards and Technology, Gaithersburg, MD
``A New Mechanism for Creep in Silicon Nitride''
(Abstract available)
November 10
Alain L. Dragoo
Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy
``Looking Toward the 21st Century: Opportunities in Fundamental
Materials Sciences in the U. S. Department of Energy''
(Abstract available)
November 17
Daryl Hess
Complex Systems Theory Branch, Naval Research Laboratory, Washington D. C.
``Vortex States and Unconventional Superconductivity''
(Abstract available)
November 24
Michael J. Mehl
Complex Systems Theory Branch, Naval Research Laboratory, Washington D. C.
``TIGHT-BINDING INTERPOLATION OF FIRST-PRINCIPLES TOTAL ENERGIES''
(Abstract available)
Spring 1997
February 3
Joseph Feldman
Complex Systems Theory Branch, Naval Research Laboratory, Washington D.C.
``A Lattice Dynamical Model for the Skutterudite Structure''
(Abstract available)
February 10
Celia Merzbacher
Naval Research Laboratory, Washington D.C.
``Structure of Mixed-Oxide Aerogels:
An Unusual Small-Angle Neutron Scattering Study''
(Abstract available)
February 24
Avrama Blackwell
Institute for Computational Sciences and Informatics, George Mason University,
and ERIM/Environmental Research Institute, Arlington, VA
``Learning and Memory: a Computational Approach to Calcium Dynamics''
(Abstract available)
March 3
Lesser Blum
Department of Physics, University of Puerto Rico, and Chemistry Division, National Science Foundation
``MONTE CARLO STUDY OF ANALYTIC POTENTIALS FOR WATER''
(Abstract available)
March 17
T. Patrick Martin
Max Planck Institute, Stuttgart, Germany
``Metal Clusters That Behave Like Giant Atomic Nuclei''
(Abstract available)
March 24
Steven W. Bunte
U.S. Army Research Laboratory, Aberdeen Proving Ground, MD
``OXIDATION IN COMPOUND ES OF CYTOCHROME C PEROXIDASE''
(Abstract available)
March 31
Igor Mazin
Complex Systems Theory Branch, Naval Research Laboratory, Washington D.C.
``Interband Sign Reversal of the Superconducting Order Parameter:
General Theory and Implication for Cuprates''
(Abstract available)
April 7
John Rumble
National Institute of Standards and Technology, Gaithersburg, MD
``CyberChemistry, or Just How Fast Are Chemists Anyway?''
(Abstract available)
April 14
Daniel Spicer
NASA/ Goddard Space Flight Center and CSI George Mason University
``An Introduction to Global Magnetospheric Modeling''
(Abstract available)
April 21
Michael J. Bear
Institute for Computational Sciences and Informatics, GMU
(Abstract available)
Fall 1996
September 9
Juan Carlos Chaves
Laboratory for Computer Design of Materials,CSI, George Mason University.
``EXACT DIAGONALIZATION METHODS FOR QUANTUM MANY-BODY PROBLEMS: PHASE
DIAGRAM AND TRANSPORT PROPERTIES FOR APERIODIC FERMIONIC SYSTEMS''
(Abstract available)
September 16
Juan R. Cebral
Institute for Computational Sciences and Informatics, George Mason University.
``SIMULATION OF FLUID-STRUCTURE INTERACTIONS''
(Abstract available)
September 23
John Guillory
Institute for Computational Sciences and Informatics, George Mason University.
``Ion Implantation: A Computational Example, and Coupling Plasma
Codes to Solid Surface Evolution Codes''
(Abstract available)
September 30
Gerhard E. Engel
Institute for Computational Sciences and Informatics, George Mason University,
& Complex Systems Theory Branch, Naval Research Laboratory, Washington D.C.
``Generalized density functionals for bandstructure calculations''
(Abstract available)
October 7
Ricardo Nunes
Institute for Computational Sciences and Informatics, George Mason University,
and Complex Systems Theory Branch, Naval Research Laboratory, Washington D.C.
``A Study of Dislocations in Silicon Using the Density Matrix Method''
(Abstract available)
October 21
John S. Rigden
American Institute of Physics, College Park, MD
``The New Workplace: An Opportunity for Physics''
(Abstract available)
October 28
Raymond D. Mountain
Physical and Chemical Properties Division,
National Institute of Standards and Technology, Gaithersburg, MD
``Growing Length Scales in Supercooled Liquids''
(Abstract available)
November 4
Mamadou S. Diallo
Materials and Process Simulation Center, Beckman Institute, California
Institute of Technology, CA
``Volumetric and Thermal Properties of Asphaltenes from
Molecular Dynamics Simulations''
(Abstract available)
November 11
David Clay Patton
Complex Systems Theory Branch, Naval Research Laboratory,Washington D.C.
``Simplified GGA and Anharmonicity: Benchmark Calculations on Molecules''
(Abstract available)
November 18
Steven L. Richardson
Department of Electrical Engineering and
Materials Science Research Center, Howard University
`` FIRST-PRINCIPLES STUDIES OF THE STRUCTURAL PROPERTIES OF
SOLID CUBANE''
(Abstract available)
November 25
Betsy M. Rice
U.S. Army Research Laboratory, Aberdeen Proving Ground, MD
``Theoretical Determination of Potential Hazards in the Handling of Aged AC and CK Munitions''
(Abstract available)
Spring 1996
Brahim Akdim
Laboratory for Computer Design of Materials,CSI, George Mason University
``First Principles "APW" Method and the Band Structure Computational Package''
(Abstract available)
February 12
Scott N. Walck
Naval Research Laboratory, Washington D. C.
``Exciton Calculations in Semiconductor Quantum Wells, Wires, and Dots''
(Abstract available)
February 19
Carlos Cruz
Laboratory for Computer Design of Materials,CSI, George Mason University
``Topics on Structurally Disordered Materials''
(Abstract available)
February 26
Sam Trevino and Betsy Rice
Army Research Laboratory
``MOLECULAR DYNAMICS SIMULATIONS OF SHOCK AND DETONATION''
(Abstract available)
March 4
Debra R. Rolison
Surface Chemistry Branch, Naval Research Laboratory, Washington D. C.
``Aerogels: Old Materials with New Properties''
(Abstract available)
March 11
Agustin E. Gonzalez
Instituo de Fisica, Universidad Nacional Autonoma de Mexico
``SPATIAL ORDERING AND STRUCTURE FACTOR SCALING IN THE SIMULATIONS
OF COLLOID AGGREGATION''
(Abstract available)
March 18- Spring break, no seminar today
March 25
Mark Kluge
Laboratory for Computer Design of Materials,CSI, George Mason
University ``Structural and Thermodynamic Properties of
SiO2 Nano-clusters''
(Abstract available)
April 1
Jeremy Q.Broughton
Complex Systems Theory Branch,Naval Research Laboratory, Washington D. C.
``Direct Simulation of Next Generation Quartz Crystal Oscillators''
(Abstract available)
April 8
David Tuner
Laboratory for Molecular Interfacial Interactions,Naval Research Laboratory, Washington D. C.
``Immobilization and Patterning of Biomaterials on Surfaces: Preparation,
Characterization and Applications''
(Abstract available)
April 15
Indubala Satija
Department of Physics, George Mason University
``Fractal Characteristics of Wave-Functions in Systems with Competing
Periodicities''
(Abstract available)
April 22
Mulpuri V. Rao
Department of Electrical and Computer Engineering, George Mason University
``Ion Implantation Doping of SiC and GaN''
(Abstract available)
April 29
Thomas Forbang
Laboratory for Computer Design of Materials,CSI, George Mason University
``A Structurally Modified Semiconductor Quantum Well of GaAs/AlAs''
(Abstract available)
May 6
Daniel Tabak
Department of Electrical and Computer Engineering, George Mason University
``EVALUATION OF RISC ARCHITECTURES''
(Abstract available)
Fall 1995
September 18
Lars Nordstrom,
Institute for Computational Sciences and Informatics, GMU and
Complex Systems Theory Branch, Naval Research Laboratory, Washington D.C.
``First Principles Calculations of Metallic Magnetism''
(Abstract available)
September 25
Gerhard E. Engel,
Institute for Computational Sciences and Informatics,
George Mason University and
Complex Systems Theory Branch, Naval Research Laboratory, Washington D.C.
``Electronic structure computations: modern techniques beyond mean-field
theory''
(Abstract available)
October 2
Joseph Feldman,
Complex Systems Theory Branch,Naval Research Laboratory,
Washington D. C.
`` Vibronic Excitations in Solid Hydrogen and Deuterium and Associated
Raman Intensities''
(Abstract available)
October 16
Mark Kluge,
Laboratory for Computer Design of Materials,
Institute for Computational Sciences and Informatics,
George Mason University,
`` Thermal Conductivity of MgO Under Pressure. A Molecular Dynamics Study''
(Abstract available)
October 23
Mak R. Pederson,
Complex Systems Theory Branch,Naval Research Laboratory,
Washington D. C.
``Density-Functional Theory and Local-Orbital Methods for Dynamics of
Clusters''
(Abstract available)
October 30
Scott Bickham,
Complex Systems Theory Branch,Naval Research Laboratory,
Washington D. C.
``Properties of Intrinsic Localized Modes in Anharmonic Lattices''
(Abstract available)
November 6
Mohammed Lach-Hab,
Laboratory for Computer Design of Materials,
Institute for Computational Sciences and Informatics,
George Mason University,
`` Aggregation Processes in Colloids''
(Abstract available)
November 20
Morris Krauss,
CARB/ Center for Advanced Research in Biotechnology &
National Institute of Standards and Technology,Gaithersburg, MD,
`` A computational study of enzyme (RNase A) catalyzed transphosphorylation''
(Abstract available)
November 27
Alexandra Lansberg,
Laboratory for Computer Design of Materials,
Institute for Computational Sciences and Informatics,
George Mason University,
`` Molecular Dynamics Study of Thermal Transport in 2D-Systems''
(Abstract available)
December 4
Yibing Li,
Laboratory for Computer Design of Materials,
Institute for Computational Sciences and Informatics,
George Mason University,
`` The Tight-binding Approximation and Molecular Dynamics Study of
Sodium Clusters''
(Abstract available)
Spring 1995
January 27
Mark D. Kluge, Geophysical Laboratory,
Carnegie Institution of Washington
``Molecular Dynamics Studies of the Thermal Conductivity and Melting
Curve of MgO''
(Abstract available)
February 6
W. Murray Black,
Electrical and Computer Engineering and
Institute for Computational Sciences and Informatics,
George Mason University
``The Microwave Processing of Advanced Ceramics''
(Abstract available)
February 13
internal discussion; no seminar
February 20
Cynthia R. McIntyre,
Department of Physics,
George Mason University
`` MODYFYING ELECTRON-PHONON SCATTERING RATES
IN SEMICONDUCTOR QUANTUM WELLS WITH THIN AlAs LAYERS''
(Abstract available)
February 27
J.W.Gadzuk,
National Institute of Standards and Technology,
Gaithersburg, MD 20899
``CHAOS 101:An Introduction with Some Realizations in the Physical World''
(Abstract available)
March 6
John C. Pazik,
Program Officer,
Office of Naval Research,
Solid State and Surface Chemistry S&T
``Solid State and Surface Chemical Science & Technology at the
Office of Naval Research''
(Abstract available)
March 13
GMU Spring Break; no seminar
March 20
Internal group discussion; no seminar
March 27
Bruce Paul Gaber, Laboratory for Molecular Interfacial Interactions,
Naval Research Laboratory, Washington D. C.
``Assembling the Molecular Machine Shop--Steps Towards Chemical
and Spatial Surface Modification at the Molecular Level''
(Abstract available)
April 3
Yibing Li, Mohammed Lach Hab and Ling Liu
``Pre-Presentation of our work to be presented in the 95'April Meeting
of The American Physical Society''
(Abstract available in the Bulletin of APS, April 1995)
April 10
Videotape: Workshop on Advanced Characterization of Glasses
and Ceramics Organized by the Materials Research Society.
April 17
Suzanne Slayden, Chemistry Department,
George Mason University
``Molecular Mechanics''
(Abstract available)
April 24
Karl Irikura, National Institute of Standards and Technology
``Computational Approaches to Thermochemistry and Molecular Spectroscopy
''
(Abstract available)
May 1
David Singh, Naval Research Laboratory, Washington D. C.
``Band Structure and Transport in Skutterudites''
(Abstract available)
Fall 1994
September 19
MARK R. NYDEN, BUILDING AND FIRE RESEARCH LABORATORY,
NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY,GAITHERSBURG, MD 20899
``TOMOGRAPHIC SPECTROSCOPY OF FIRES''
(Abstract available)
September 26
Li Yibing,Institute for Computational Sciences and Informatics
George Mason University.
``THE THEORY OF ELECTROMAGNETIC WAVE PROPAGATION IN MAGNETIC MULTILAYERS''
(Abstract available)
October 3
GARY KNOTT, Civilized Software, Inc.
Bethesda, MD
`` STUDYNIG DYNAMICAL SYSTEMS WITH MLAB:AN ADVANCED MATHEMATICAL AND
STATISTICAL MODEL SYSTEM''
(Abstract available)
October 10
Brahim Akdim, Institute for Computational Sciences and Informatics
George Mason University.
``THE APW METHOD: A COMPUTATIONAL PACKAGE FOR BAND STRUCTURE STUDIES''
October 17
Stephen L. Davis, Chemistry Department, George Mason UniversityJ
``COLLISIONAL EXCITATION OF RIGID TOPS CONTAINING AN INTERNAL ROTOR''
(Abstract available)
October 24
Joseph Feldamn, Complex Systems Branch, Naval Research Laboratory.
``EINSTEIN THEORY OF SPECIFIC HEAT: EINSTEIN AND THE EARLY QUANTUM THEORY ''
(Abstract available)
October 31
L. L. Boyer,Complex Systems Branch, Naval Research Laboratory
``PREDICTING NEW MATERIALS''
(Abstract available)
November 7
D.A. Papaconstantopoulos, Naval Research Laboratory,
Washington D.C.
``TIGHT-BINDING TOTAL ENERGY CALCULATIONS FOR METALS''
(Abstract available)
November 14
Paul S. Bagus, Chemistry Division,
National Science Foundation
``Cluster Model Theoretical Studies of Surface Properties
Computation For Understanding.''
(Abstract available)
November 21
Videotapes: We have available from "Supercomputing 94" two video tapes on
visualization efforts and a lot of literature from supercomputer
vendors and software companies for many applications and environments.
This material was available Monday November 21 during the group
meeting and will be available under request for the rest of the semester.
December 5
Han Thai, Institute for Computational Sciences and Informatics,
George Mason University.
``Comments on Gaussian 92, a Molecular Orbital Package
for Molecular Electronic Structure Calculations.''
(Abstract available)
December 12
John Weiner,Department of Chemistry, University of Maryland, College Park.
``ULTRACOLD COLLISION DYNAMICS.''
(Abstract available)
Estela Blaisten-Barojas, blaisten@gmu.edu