Brigham Young U.:
Simulation and measurement of thermophysical properties
(Rowley)
U Buffalo (SUNY-Buffalo): Molecular simulations
(Kofke and Errington),
computational quantum chemistry for chemical kinetics
(Swihart), and protein engineering (Park)
U.C. Berkeley:
Reactions and transport in catalysts
(Bell)
U.C. Santa Barbara:
Modeling of organic crystal structure and habit
(Doherty)
Caltech (ChE):
Molecular simulations
(Wang),
computational chemistry and systems modeling
(Seinfeld),
Materials and Process Simulation
Center (Goddard)
Carnegie-Mellon:
Nanostructured and microporous materials
(Sholl)
Case Western Reserve U.:
Molecular simulations of materials
(Lacks)
Cleveland State U.:
Molecular simulation of adsorption
(Talu)
Colorado School of Mines:
Reaction modeling
(Dean
and McKinnon),
molecular and materials simulation
(Ely, Wu)
U. Cincinnati:
Center for Computer-Aided Molecular Design
(Fried)
Cornell U.:
Molecular simulations of materials interfaces
(Clancy)
and of macromolecular systems (Escobedo)
U. Delaware:
Phase equilibrium (Sandler),
mesoscale and continuum modeling
(Vlachos),
statistical mechanics and parallel simulation of complex fluids and
polymer membranes
(Wagner),
and group computational
facility
Drexel U.:
Multiscale polymer and protein simulations
(Abrams)
U. Florida:
Thermodynamics and materials
(Anderson),
design of materials
(Asthagiri),
heterogeneous catalysis
(Hagelin-Weaver),
surface reactivity
(Weaver)
Georgia Tech:
Molecular modeling of polymers
(Ludovice),
of self-assembly (Meredith),
and of deposition (Gallivan)
U. Guelph: Molecular simulation and macroscopic modeling of
chemical reaction and phase equilibria in bulk and confined
systems
(Smith)
U. Illinois Chicago: Molecular simulations
(Murad)
Iowa State: Molecular simulations of advanced materials
(Lamm)
U. Massachusetts:
Adsorption, diffusion, and reactivity in microporous and mesoporous
materials
(Auerbach),
Monte Carlo molecular simulations of films and solids
(Monson),
thermochemistry and kinetics by ab initio quantum theories
(Westmoreland),
modeling of electronic and structural materials (Maroudas);
Molecular simulations
(Ford)
U. Michigan:
Supercritical and high-temperature water
(Savage)
and polymers (Glotzer);
Porous materials
(Lastoskie)
U. Minnesota:
Reaction theory
(Carr),
colloid modeling
(Davis),
nonequilibrium statistical mechanics and collision theory
(Dahler),
ceramic and sol-gel structures
(McCormick), ab initio molecular dynamics
(Wentzcovitch);
force-field development and phase equilibria
(Siepmann); Minnesota Supercomputer Institute;
New Jersey Institute of Technology:
Engineering properties from ab initio calculations (Knox)
New Mexico State U.:
Molecular simulations of zeolites and VLE (Mitchell)
N.C. State U.:
Molecular simulations of nano-dimensional fluids and solids (Gubbins) and of polymers and proteins
(Hall),
surface chemistry (Parsons)
Northwestern U.:
Molecular simulations in zeolites and catalysis
(Snurr) and molecular modeling for reaction pathways
(Broadbelt)
Notre Dame:
Molecular
simulations and materials
(Maginn)
Penn State:
Polymers near and at interfaces
(Kumar),
molecular simulations of surface phenomena (Fichthorn),
polymers and blends (J. Maranas),
optimization methods for protein folding (C. Maranas)
U. Pennsylvania:
Molecular thermodynamics (Glandt),
Modeling of crystalline solids (Sinno)
U. Pittsburgh:
Molecular simulations for physisorption and phase equilibria (Johnson) and
polymer modeling (Balazs)
Princeton:
Molecular simulations
(Debenedetti),
quantum reaction theory (Kostin),
fluids and polymeric materials
(Panagiotopoulos)
Purdue U.:
Computational catalysis and materials (Thomson)
and metastable liquids (Corti)