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Research Interest
Research Interest
Our research thrusts target
1) chemical processes in bulks,
2) nonadiabatic processes,
3) dynamics of supramolecules.
Students in TS group will learn a range of skills, from developing new computational tools and critically solving scientific problems to designing unique algorithms and using techniques in high-performance computing.
Software Development
Software Development
GAMESS
GAMESS
To obtain GAMESS software package, please refer to the following link.
Software Interface
Software Interface
GAMESS-Verachem
GAMESS-Verachem
Interfacing QM-VM2 for accurate binding free energy calculations (Link)
Collaborators:
Dr. Simon Webb, VeraChem LLC
Dr. Emilie Guides, UC Denver
Dr. Peng Xu, Ames National Lab, ISU
Dr. Mark Gordon, Ames National Lab, ISU
GAMESS-LAMMPS
GAMESS-LAMMPS
Interfacing between EFMO methods and MD/MC simulation
Collaborators:
Dr. Taylor Barnes, MolSSI
Dr. Lori Burns, Georgia Tech
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