Matthias Scheffler

Fritz Haber Institute of the Max Planck Society — Germany

Physics and Astronomy · Physical Sciences

133h-index68.1kcitations1.0kworks3.42yr avg
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Research Topics

Advanced Chemical Physics Studies(308), Machine Learning in Materials Science(156), Surface and Thin Film Phenomena(131), nanoparticles nucleation surface interactions(103), Catalytic Processes in Materials Science(100)

Publications1.0k total

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·2025· 5 citedOpen Access
Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence
2025Open Access
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
arXiv (Cornell University)·2025Open Access
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
arXiv (Cornell University)·2025· 1 citedOpen Access
Atomate2: Modular workflows for materials science
2025· 8 citedOpen Access
Extrapolation to the complete basis-set limit in density-functional theory using statistical learning
Physical Review Materials·2025· 2 citedOpen Access
Coherent collections of rules describing exceptional materials identified with a multi-objective optimization of subgroups
Digital Discovery·2025· 1 citedOpen Access
Evaluating Docetaxel Effectiveness in Kras G12c-Mutated Nsclc: Insights from a Real-World Cohort
SSRN Electronic Journal·2025Open Access
Atomate2: modular workflows for materials science
Digital Discovery·2025· 19 citedOpen Access
Correction: Atomate2: modular workflows for materials science
Digital Discovery·2025Open Access
Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis
arXiv (Cornell University)·2024Open Access
Carrier mobility of strongly anharmonic materials from first principles
Physical review. B./Physical review. B·2024· 7 citedOpen Access
Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
arXiv (Cornell University)·2024Open Access
Corrigendum to “Indirect comparison of capmatinib treatment from GEOMETRY mono-1 trial to SOC in German patients with locally advanced or metastatic NSCLC harboring METex14 skipping mutations” [Eur J Cancer 207 (2024) 114158]
European Journal of Cancer·2024Open Access
Coupled-cluster theory for the ground state and for excitations
arXiv (Cornell University)·2024Open Access
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence
Angewandte Chemie·2024Open Access
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence
Angewandte Chemie International Edition·2024· 1 citedOpen Access
Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C2H2 and C2H4 on transition-metal surfaces
2024Open Access
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning
arXiv (Cornell University)·2024Open Access
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI
2024Open Access
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Frequent Co-authors

Alexandre Tkatchenko(12), Karsten Reuter(8), Jörg Neugebauer(6), Volker Blüm(4), Claudia Draxl(4), Xinguo Ren(3), Patrick Rinke(3), Wei Liu(3), Catherine Stampfl(3), Tosja Zywietz(3), P. Havu(2), Ville Havu(2), Luca M. Ghiringhelli(2), Peter Blaha(2), Xavier Gonze(2), E. K. U. Gross(2), Karlheinz Schwarz(2), Michiel J. van Setten(2), Guoxu Zhang(2), Robert A. DiStasio(2)