Konstantin Neyman is ICREA Professor at the Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional, Universitat de Barcelona, leading Reactivity of Nanostructures group. Dr Neyman completed Habilitation (Venia Legendi) in Theoretical Chemistry at TU München. He published a book, 9 book chapters, 215 research articles and made several hundred conference and university presentations, including 165 invited lectures. His publications were cited 15700 times in GoogleScholar, H=69. Before joining ICREA, Dr. Neyman held research positions in Germany at TU München, LMU München and Fritz-Haber-Institut (Berlin). He contributed to funding 45 research projects. Recent awards: Nanyang TU Invited Visiting Professor (SG), Chalmers Jubilee Professor (SE), Uppsala Uni. Visiting Professor (SE), Uni. Erlangen-Nuremberg Invited Scientist (DE), TU Vienna Guest-Professor (AT), NUS Singapore Invited Visiting Scientist (SG).
Research interests
The research group Reactivity of Nanostructures of Dr. Neyman at the Universitat de Barcelona 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.
Selected publications
- Xie XX, Briega-Martos V, Alemany P, Sandhya ALM, Skála T, Gamón Rodríguez M, Nováková J, Dopita M, Vorochta M, Bruix A, Cherevko S, Neyman KM, Matolínová I & Khalakhan I 2025,'Balancing activity and stability through compositional engineering of ternary PtNi-Au alloy ORR catalysts', ACS Catalysis, vol. 15, pp 234-245.
- Karapenchev BS, Koleva IZ, Neyman KM & Aleksandrov HA, 2025 'DFT study of the stability and reducibility of Hf-doped ceria nanoparticles',Journal of physical chemistry c, vol. 129, pp 7704 - 7716.
Selected research activities
Supervision of UB students successfully defended their PhD Theses:
Riccardo Farris, Development and application of advanced computational methods for predicting the structure and properties of nanoparticles.
Pablo Castro Latorre, Exploring the complexity of nanostructured catalysts using computational modelling methods.
Jon Eunan Quinlivan Domínguez, Application and development of machine-learning assisted global optimization algorithms for heterogeneous catalysis
Invited visiting scientist at Friedrich-Alexander-Universität Erlangen-Nürnberg, DE and National University of Singapore, SG.
Organization of International Meeting on Nanoalloys, Barcelona, ca. 80 participants from 17 countries.
Keynote and invited lectures
Computational modelling of single-atom surface sites on oxide and bimetallic catalytic nanomaterials (keynote), 4th Intern. Symposium on Single-Atom Catalysis, SG
Modelling of catalytic nanomaterials for CO oxidation at very low temperatures, Intern. Workshop on Oxides for Energy Applications, Zaragoza, ES
Computational design of catalytic nanomaterials for oxidative abatement of air pollutants at very low temperatures, 11th Intern. Conference on Advanced Materials & Nanotechnology, Christchurch, NZ
Quantifying interface effects in catalytic nanomaterials combining DFT modelling and experiments, University of Auckland, NZ
Complexity of catalytic nanomaterials: DFT modelling versus experiment, NUS, SG.