Computational approaches to molecular and solid materials with desired physicochemical properties Konstantinos Kotsis School of Physics,University of College Dublin, Belfield, Dublin 4, Dublin, Ireland The computational modelling of nanomaterials properties and their interfaces to (bio)chemical compounds in air (or vacuum) or in a solvent environment under real conditions has an immense impact in the design of materials in many research areas, e.g., catalysis, energy storage, and nanosafety. To compute data in an efficient manner, i.e., fast and with good accuracy, for a range of nanomaterials, e.g., metals, metal oxides and carbon materials for many physicochemical properties of intrinsic and extrinsic character, a computational platform with electronic structure and atomistic molecular dynamics setups/methods (efficiently implemented codes, i.e. MPI and GPU) is essential. Moreover, employing statistical models to describe properties in real conditions that cannot be described on the nanoscale and are nanomaterial size dependent as well as to establish relationships to biological or catalytic activity and make predictions of nanomaterials properties.
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