Researchers at Georgia Tech are pushing the envelope of theoretical and computational techniques to bridge the disparate-length scales — from below nanometers to inches and time-scales from attoseconds to hours — that span chemical processes.
Assemblies of atoms are tickled to achieve the promise of quantum computing. High-accuracy quantum molecular computations are used to obtain intermolecular forces, which can be used to parameterize and test classical force fields. Sophisticated computer models are used to link atomistic and experimental scales and hence accelerate the discovery of novel materials for energy and electronic applications. The transport of heterogeneous and reacting fluids is described at multiple-length scales, allowing a connection between molecular-scale forces and human-scale properties. Molecular assemblies are designed with intricate precision so as to maximize the transport of electrons at the length scale of electronic devices as well as to control when such current is on or off. Organic molecular or polymer blends of relevance to solar cell applications are studied at multiple-length scales to understand the relationships between morphology and device performance.
Georgia Tech researchers are key players in advancing multiscale algorithms and theory to describe biomolecular systems and materials through a number of national centers such as the NSF CCI on Quantum Information for Quantum Chemistry and the NSF CCI on Multiscale Theory and Simulation.
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
Quantum mechanics; Quantum computing; Quantum information; Ion traps; Surface electrode ion traps; Molecular ions; Ultracold chemistry; Astrochemistry; Quantum control; Quantum error correction
molecular dynamics simulations; protein dynamics; membrane proteins; protein synthesis; bacteria-specific systems and processes
Quantum chemistry; intermolecular forces; pi interactions; theoretical chemistry; computational chemistry; algorithms; modeling; software development; high-performance computing
origin of life, protein structure and function prediction, modeling of cells and cellular networks, drug discovery, modeling of biological systems