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

Efficient band structure unfolding with atom-centered orbitals: General theory and application
Physical review. B./Physical review. B·2026Open Access
Interpretable Bayesian Optimization for Catalyst Discovery
2025
Defect-driven switchable polarization in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>SrTiO</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math>
Physical Review Materials·2025Open Access
Evaluating docetaxel effectiveness in KRAS G12C-mutated NSCLC: insights from a Real-World cohort
Lung Cancer·2025
A high-performance and portable implementation of the SISSO method for CPUs and GPUs
Machine Learning Science and Technology·2025· 1 citedOpen Access
2067eP A multicenter analysis of FGFR1-4 point mutations in patients with non-small cell lung cancer (NSCLC) within national Network Genomic Medicine (nNGM)
Annals of Oncology·2025
Materials Database from All-electron Hybrid Functional DFT Calculations
Scientific Data·2025· 1 citedOpen Access
Modeling Time-On-Stream Catalyst Reactivity in the Selective Hydrogenation of Concentrated Acetylene Streams under Industrial Conditions via Experiments and AI
ACS Catalysis·2025· 2 citedOpen Access
Author response for "Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups"
2025
Efficient computation of the long-range exact exchange using an extended screening function
The Journal of Chemical Physics·2025· 1 citedOpen Access
Author response for "Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups"
2025
Accelerating the training and improving the reliability of machine-learned interatomic potentials for strongly anharmonic materials through active learning
Physical Review Materials·2025· 4 citedOpen Access
Switchable polarization in non-ferroelectric SrTiO$_3$
arXiv (Cornell University)·2025Open Access
Can Immunotherapy Be Omitted in KRAS G12C-Mutant Lung Cancer by 2025?
Journal of Thoracic Oncology·2025· 1 citedOpen Access
Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis
npj Computational Materials·2025· 12 citedOpen Access
Treatment Sequences in BRAF-V600–Mutated NSCLC: First-Line Targeted Therapy Versus First-Line (Chemo-) Immunotherapy
Journal of Thoracic Oncology·2025· 11 citedOpen Access
Materials Database from All-electron Hybrid Functional DFT Calculations
arXiv (Cornell University)·2025Open 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
Physical review. B./Physical review. B·2025· 5 citedOpen Access
A high-performance and portable implementation of the SISSO method for CPUs and GPUs
arXiv (Cornell University)·2025Open 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)