Computational Materials Science: At the Physics, Chemistry and Biochemistry Crossroad
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Asia/Tokyo
2nd Floor Large Meeting room, Main Cafeteria (RIKEN Wako)
2nd Floor Large Meeting room, Main Cafeteria
RIKEN Wako
Description
Date: September 11th 9月11日（木）15:00-
Venue：2nd Floor Large Meeting room, Main Cafeteria 理研 和光キャンパス 統合支援施設大会議室
Speaker：Boero Mauro (Université de Strasbourg ストラスブール大学)
Title：Computational Materials Science: At the Physics, Chemistry and Biochemistry Crossroad
Abstract：The common denominator of this general presentation is the development, implementation (mainly CPMD and CP2k codes) and application of the most advanced computational tools in the field of DFT-based (density functional theory) and hybrid QM/MM (quantum mechanics / molecular mechanics) molecular dynamics. These are the common underlying approaches to which free energy sampling techniques, such as for instance, Blue Moon ensemble or metadynamics, are coupled for the simulation of activated processes. The range of applications where these methodologies are exploited extends from solid state physics to molecular electronics, to surface chemistry and to biochemical reactions. For a selected number of examples, a short overview of the underlying theoretical framework will be given, before showing how nowadays computer modelling has become a practical tool to perform virtual experiments in a wide variety of fields at the crossroad among physics, chemistry, biology and engineering.
More specifically, molecular nanojunctions, patterning of graphene-based materials and proteins-RNA complexes will be used as representative examples of atomic-scale driven processes having a macroscopic impact in future technologies and life science.
