Matthias Scheffler

11PUBLICATIONS
120CO-AUTHORS
Main group metal chemistryCatalysis and mechanisms of reactionsFunctional materialsTheoretical quantum chemistryStatistical mechanics in chemistry
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Publications (11)

|May 14, 2026
Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts.

|May 11, 2026
Rethinking catalysis: interpretable AI and description of real-world conditions via materials genes.

|Aug 29, 2025
Materials Database from All-electron Hybrid Functional DFT Calculations.

Akhil S Nair, Lucas Foppa, Matthias Scheffler

|Jul 11, 2024
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.

Sebastian Kokott, Florian Merz, Yi Yao

|Jan 18, 2024
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.

Sheng Bi, Christian Carbogno, Igor Ying Zhang

|Sep 18, 2023
Recent advances in the SISSO method and their implementation in the SISSO++ code.

Thomas A R Purcell, Matthias Scheffler, Luca M Ghiringhelli

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Frequent Collaborators

4 joint publications

Claudia Draxl

3 joint publications

Christian Carbogno

2 joint publications

Shyam Dwaraknath

2 joint publications

Giovanni Pizzi