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Academic Research Groups


  • U. Akron:
    Phase equilibrium and supercritical fluids (Elliott)
  • U. Alabama:
    Molecular dynamics of polymeric fluids (Wiest)
  • U. Alberta:
    Molecular modeling of polymers (Choi)
  • U. Arizona:
    Kinetics (Blowers)
  • Brigham Young U.:
    Simulation and measurement of thermophysical properties
  • 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
  • UCLA:
    Reaction modeling (Senkan)
  • U.C. Santa Barbara:
    Modeling of organic crystal structure and habit
  • Caltech (ChE):
    Molecular simulations
    computational chemistry and systems modeling
    Materials and Process Simulation
    Center (Goddard)
  • Carnegie-Mellon:
    Nanostructured and microporous materials
  • Case Western Reserve U.:
    Molecular simulations of materials
  • Cleveland State U.:
    Molecular simulation of adsorption
  • Colorado School of Mines:
    Reaction modeling
    molecular and materials simulation
    (Ely, Wu)
  • Colorado State U.: Molecular dynamics
  • U. Cincinnati:
    Center for Computer-Aided Molecular Design
  • Cornell U.:
    Molecular simulations of materials interfaces
    and of macromolecular systems (Escobedo)
  • U. Delaware:
    Phase equilibrium (Sandler),
    mesoscale and continuum modeling
    statistical mechanics and parallel simulation of complex fluids and
    polymer membranes
    group computational
  • Drexel U.:
    Multiscale polymer and protein simulations
  • U. Florida:
    Thermodynamics and materials
    design of materials
    heterogeneous catalysis
    surface reactivity
  • Georgia Tech:
    Molecular modeling of polymers
    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
  • U. Illinois Champaign-Urbana:
    Catalysis (Masel)
  • U. Illinois Chicago: Molecular simulations
  • Iowa State: Molecular simulations of advanced materials
  • U. Massachusetts:
    Adsorption, diffusion, and reactivity in microporous and mesoporous
    Monte Carlo molecular simulations of films and solids
    thermochemistry and kinetics by ab initio quantum theories
    modeling of electronic and structural materials (Maroudas);
    Molecular simulations
  • U. Michigan:
    Supercritical and high-temperature water
    and polymers (Glotzer);
    Porous materials
  • U. Minnesota:
    Reaction theory
    colloid modeling
    nonequilibrium statistical mechanics and collision theory
    ceramic and sol-gel structures
    ab initio molecular dynamics
    force-field development and phase equilibria
    Minnesota Supercomputer Institute;
  • MIT:
    Thermodynamics, statistical
    mechanics, and molecular simulation
    catalysis and chemical kinetics (Green, Jensen, Rutledge, Trout), polymer and biomolecular modeling (Chakraborty)
  • 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
    surface chemistry (Parsons)
  • Northwestern U.:
    Molecular simulations in zeolites and catalysis
    (Snurr) and molecular modeling for reaction pathways
  • Notre Dame:
    simulations and materials
  • Penn State:
    Polymers near and at interfaces
    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
    quantum reaction theory (Kostin),
    fluids and polymeric materials
  • Purdue U.:
    Computational catalysis and materials (Thomson)
    and metastable liquids (Corti)
  • U. Rhode Island: polymers and fluids (Greenfield)
  • Rice U.:
    Associating and polymeric fluids
    biomolecule modeling (Deem)
  • Rutgers U.:
    Surfactants and interfaces
  • Stanford:
    Microelectronics (Musgrave)
  • U. South Carolina: computational nanomaterials science and catalysis, multiscale modeling and simulation (Heyden)
  • U. Tennessee Knoxville:
    Molecular simulation of adsorption (Keffer)
  • Texas A&M U.:
    Molecular simulations
  • U. Texas:
    Polymeric materials
    electronic structure of solids
  • U. Utah:
    (Truong, Chemistry Department)
  • Vanderbilt U.:
    Molecular simulations
    McCabe), phase equilibrium (McCabe)
  • U. Virginia:
    Catalysis by ab initio density functional techniques
    molecular thermodynamics and surfactants (O'Connell)
  • U. Wisconsin:
    Molecular simulations
    (de Pablo),
    kinetics and catalysis
  • Washington U.:
    Materials processing (Khomami),
    Nanoscale molecular simulation
  • U. Washington:
    Interfacial phenomena and nanotechnology
  • Wayne State U.:
    Force-field development and molecular simulation of thin-film phase
    behavior and azeotropes
  • Worcester Polytechnic Institute:
    Environmental quantum chemistry (Wilcox)
  • Yale U.:
    Biomolecule conformations (Van Tassel)