By Center for Functional Nanomaterials Brookhaven
Flexible computational infrastructure, software tools and theoretical consultation are provided to support modeling and understanding of the structure and properties of nanostructured materials. CFN staff members have research expertise in areas that include nanoscale structure formation and assembly processes, bonding and atomic-scale structure, electron transport, optical and electronic excitations in nanomaterials, and homogeneous and inhomogeneous catalysis. Each user project will be guided by one of the staff scientists with appropriate expertise. Engagement with staff scientists will follow the needs of the user project, ranging from support for independent computations by the user team to expert consultation or collaboration with the user team as appropriate. - Deep learning and data analytics - Theory and modeling of soft materials and assemblies of heterogeneous nanostructures - Methods to determine the structure and energy of reactive intermediates and transition states along the reactive pathways in catalysis - Theory of electron transfer through molecules and nanoscale junctions - Efficient methods and algorithms to compute electronic and optical excitations in nanosystems - New methods to compute electronic structure of molecules and supramolecular assemblies
