Konstantin Neyman is ICREA Professor at the Department de Ciència de Materials i Química Física and the Institut de Química Teòrica i Computacional, Universitat de Barcelona, leading the group Reactivity of Nanostructures. He obtained his PhD in Chemistry from the Inst. of Inorganic Chemistry in Novosibirsk and completed Habilitation (Venia Legendi) in Theoretical Chemistry at the TU München. He published a book, 9 book chapters, 193 articles in referred journals and made 350+ presentations at conferences and in universities, 137 of them as invited lectures. His publications were cited 9000+ times in WoS, H= 53 and 11000+ times in GoogleScholar, H= 58. Before joining ICREA, Dr. Neyman held senior research positions in Germany: at the TU München, Ludwig-Maximilian Universität München and Fritz-Haber-Institut (Berlin). He contributed to funds attraction for 40+ research projects. Recipient of the Chalmers Jubilee Professor and Uppsala University Visiting Professor awards.
My research group deals with computational modelling of advanced, in particular, nanostructured inorganic materials important for catalysis, hydrogen technology, energy storage and related applications. A general aim is to understand at the atomic level, by carrying out large-scale quantum mechanical computer calculations, how the structure and composition of a material are related with its function in a given chemical process. It is often hardly possible to obtain this information experimentally. Yet, its absence drastically hinders knowledge-driven creation of materials with desired improved properties.