Theory and Modeling
Georgia Tech has several faculty who devote their full research effort to the development and application of methods from Theoretical Chemistry. Other faculty attempt to synthesize and understand experimental findings from their group using conceptual, mathematical, and computational models.
Faculty
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scanning probe microscopy; electroanalytical chemistry; surface enhanced Raman scattering
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Organic Electronics and Photonics; Pi-Conjugated Polymers, Oligomers, and Molecular Materials; Electronic Structure of Electrically and Optically Active Organic Materials; Organic Semiconductors; Charge Transport in Organic Materials; Organic Solar Cells; Organic Transistors; Organic Light-Emitting Diodes; Organic/Organic, Organic/Metal, and Organic/Oxide Interfaces; Molecular Mechanics/Dynamics Simulations of Active Layers in Organic Devices; Mixed-Valence Organic Compounds; Second-Order and Third-Order Nonlinear Optical Properties; Two-Photon Absorption; All-Optical Switching
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Organic materials; conjugated polymers; porous materials; energy.
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Biological imaging and spectroscopy; metal cluster fluorophores; fluorescent proteins; protein-protein interactions; novel imaging and spectroscopies; optically modulated fluorescence; statistics for multidimensional data analysis; antibacterial sensitivity; in vivo imaging
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Theoretical chemistry; quantum dynamics; non-adiabatic dynamics; quantum chemistry; quantum embedding; charge transport; light-matter interactions
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Synthetic organic chemistry; physical organic chemistry; mechanisms; catalysis; environmentally benign tunable solvents; sustainable and environmentally benign chemistry.
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Molecular dynamics, Monte Carlo, quantum chemistry, high-performance computing, electrochemistry, electrochemical energy storage, self-assembly, nanostructured materials, ab initio modeling, machine-learning
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Nonlinear Optical Properties of Organic Materials; Three Dimensional Microfabrication; Organic Microlasers; Nanocomposite and Hybrid Energy Storage Materials, Photophysics of Conjugated Polymers; Plasmonic Enhancement of Optical Properties
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Quantum chemistry; intermolecular forces; theoretical chemistry; algorithms; modeling; machine learning and data generation; software development; high-performance computing
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Ultrafast spectroscopy; Multidimensional coherent spectroscopy; quantum spectroscopy; organic semiconductors; conjugated polymers; hybrid organic-inorganic semiconductors; optoelectronics
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origin of life, protein structure and function prediction, modeling of cells and cellular networks, drug discovery, modeling of biological systems
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Materials chemistry; Inorganic chemistry; Low and negative thermal expansion materials; Oil well cements; Thermoelectrics; Ferroelectrics; Synchrotron x-rays; Neutron scattering; Crystallography; In-situ powder diffraction; High pressure; Low temperature synthesis; Sol-gel chemistry; Mixed metal oxides; Mixed metal fluorides
