Publications 2022 of the
Emeritus Group Prof. Scheffler

Belthle, K.S., T. Beyazay, C. Ochoa-Hernández, R. Miyazaki, L. Foppa, W.F. Martin and H. Tüysüz: Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H₂-Dependent CO₂ Reduction to Metabolic Intermediates. Journal of the American Chemical Society 144 (46), 21232–21243 (2022).

Bowker, M., S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck-Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie International Edition 61 (50), e202209016 (2022).

Hoock, B., S. Rigamonti and C. Draxl: Advancing descriptor search in materials science: feature engineering and selection strategies. New Journal of Physics 24 (11), 113049 (2022).

Huo, H. and M. Rupp: Unified representation of molecules and crystals for machine learning. Machine Learning: Science and Technology 3 (4), 045017 (2022).

Miyazaki, R., K. Iida, S. Ohno, T. Matsuzaki, T. Suzuki, M. Arisawa and J.-ya Hasegawa: Substrate-Assisted Reductive Elimination Determining the Catalytic Cycle: A Theoretical Study on the Ni-Catalyzed 2,3-Disubstituted Benzofuran Synthesis via C-O Bond Activation. Organometallics 41 (23), 3581–3588 (2022).

Moerman, E., F. Hummel, A. Grüneis, A. Irmler and M. Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software 7 (4), 4040 (2022).

Purcell, T., M. Scheffler, C. Carbogno and L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).

Sbailò, L., Á. Fekete, L.M. Ghiringhelli and M. Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 8, 250 (2022).

Teale, A.M., T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cancès, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F.D. Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H.J.A. Jensen, E.R. Johnson, R.O. Jones, M. Kaupp, A.M. Köster, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, J. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, X. Xu and W. Yang: DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 24 (47), 28700–28781 (2022).

Dragoumi, M.: Quasiparticle energies from second-order perturbation theory. Freie Universität Berlin