Konstantin Neyman is ICREA Professor at the Department de Ciència dels 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 his Habilitation (Venia Legendi) in Theoretical Chemistry at the Technische Universität München. He published a book, 9 book chapters, ca. 190 articles in referred journals and made 330+ presentations at conferences and in universities, 130 of which as keynote and invited lectures. His publications were cited 7800 times in WoS, H-index = 49 (WoS), 54 (GoogleScholar). Before joining ICREA, Dr. Neyman held senior research associate positions in Germany: at the TU München, Ludwig-Maximilian Universität München and Fritz-Haber-Institut (Berlin) of the Max-Planck Society. He has contributed to the attraction of funds for more than 40 research projects.
My research group deals with 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 creation of materials with desired improved properties.
Key wordscomputer modelling; electronic structure; advanced materials; nanostructures; reactivity; catalysis; hydrogen technology; energy storage; surface phenomena; understanding at the atomic level