Roman Eremin, a researcher of Samara Center for Theoretical Materials Science, took part in MSSC 2017 “Ab initio Modelling in Solid State Chemistry” that was held on September 18-22, 2017 in London.The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino organized the MSSC2017 Summer School.
The school is addressed to PhD students, post-docs and researchers interested in solid-state chemistry, physics, materials science, surface science and catalysis. It provides an overview of the possibilities offered by ab initio quantum mechanical techniques adopted in CRYSTAL when applied to the characterization of crystalline materials.
Roman Eremin presented the poster “On the promising silver solid electrolytes: a combined geometrical/topological/first-principles approach” at the poster session.
“During five days of the school we attended extensive course of lectures, - Roman comments. – Among the speakers was Giuseppe Mallia (UK) who introduced the participants to modelling of electronic structure of solids using localized basis set methods. Alessandro Erba (Italy) presented two reports on modelling mechanical properties applying CRYSTAL (v17), the software package for quantum-mechanical calculations, and Silvia Casassa (Italy) gave lectures on topological analysis of the electron charge density of crystal and molecular systems.