Research Colloquia in Computational Materials and Chemical Science

Computational Materials Science Center

Past Schedules:
Spring
1994
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1997
1998
1999
2000
Fall
1994
1995
1996
1997
1998
1999
2000

Spring
2001
2002
2003
2004
2005
2006
2007
Fall
2001
2002
2003
2004
2005
2006
2007

Spring
2008
2009
2010
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Fall
2008
2009
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)
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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