Publications of Matthias Scheffler

Journal Article (600)

Journal Article
E. Moerman, H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler and A. Grüneis: Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B 111 (12), L121202 (2025).
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E. Moerman, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, A. Grüneis and M. Scheffler: Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit. Journal of Chemical Theory and Computation 21 (4), 1865–1878 (2025).
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G. Bellini, G. Koch, F. Girgsdies, J. Dong, S. Carey, O. Timpe, G. Auffermann, M. Scheffler, R. Schlögl, L. Foppa and A. Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition 64 (6), e202417812 (2025).
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D. Speckhard, C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler and C. Draxl: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025).
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R. Miyazaki, S. Faraji, S.V. Levchenko, L. Foppa and M. Scheffler: Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C2H2 and C2H4 on transition-metal surfaces. Catalysis Science & Technology 14 (23), 6924–6933 (2024).
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J. Quan, C. Carbogno and M. Scheffler: Carrier Mobility of Strongly Anharmonic Materials from First Principles. Physical Review B 110 (23), 235202 (2024).
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S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C.R.A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, A. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L.M. Ghiringhelli, S.K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M.S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C.H. Liebscher, A.J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J.R. Mianroodi, J. Neugebauer, Z. Pei, T. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, J.E. Saal, U. Saalmann, K.N. Sasidhar, A. Saxena, L. Sbailo, M. Scheidgen, M. Schloz, D.F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R.P. Xian, Y. Yao, J. Yin, M. Zhao and M. Scheffler: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024).
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S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler and V. Blum: Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 161 (2), 024112 (2024).
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R. Miyazaki, K.S. Belthle, H. Tüysüz, L. Foppa and M. Scheffler: Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society 146 (8), 5433–5444 (2024).
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S. Bi, C. Carbogno, I.Y. Zhang and M. Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 160 (3), 034106 (2024).
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J. Dean, M. Scheffler, T. Purcell, S.V. Barabash, R. Bhowmik and T. Bazhirov: Interpretable Machine Learning for Materials Design. Journal of Materials Research 38 (20), 4477–4496 (2023).
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T. Purcell, M. Scheffler and L.M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 159 (11), 114110 (2023).
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V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, F. Gygi, A. Gulans, J.M. Herbert, S. Kokott, T.D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu and D. Perez: Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023).
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M.F. Langer, F. Knoop, C. Carbogno, M. Scheffler and M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).
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T. Purcell, M. Scheffler, L.M. Ghiringhelli and C. Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023).
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F. Knoop, T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).
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F. Knoop, M. Scheffler and C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).
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L. Foppa, Rüther Frederik, M. Geske, G. Koch, F. Girgsdies, P. Kube, S. Carey, M. Hävecker, O. Timpe, A. Tarasov, M. Scheffler, F. Rosowski, R. Schlögl and A. Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), 3427–3442 (2023).
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M. Bowker, 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 134 (50), e202209016 (2022).
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M. Bowker, 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).
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