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Theory and Computation

2 Center StUpton, NY 11977

User Facility: Yes

About

R&D Capabilities

Discover what the Theory and Computation has to offer.

Deep Learning & Analytics

Machine- and deep learning-based data analysis approaches for linking spectra and images to structural motifs analyzing X-ray scattering data etc.

Theory & Modeling

Theory and modeling of soft materials and assemblies of heterogeneous nanostructures and electron transfer through molecules and nanoscale junctions.

Novel Computational Methods

New methods to determine the structure and energy of reactive intermediates and transition states along the reactive pathways in catalysis to compute electronic structure of molecules and supramolecular assemblies and to compute electronic and optical excitations in nanosystems.