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Matthias Scheffler

Fritz Haber Institute of the Max Planck SocietyORCID https://orcid.org/0000-0002-1280-9873

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Publications

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Citations

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Impact (2-yr)

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Top Publications

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Physical Review Letters20096,140 citations

Ab initio molecular simulations with numeric atom-centered orbitals

Computer Physics Communications20092,856 citations

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)

Physical review. B, Condensed matter19922,766 citations

Composition, structure, and stability of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">RuO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mn/><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo><mml:mn/></mml:math>as a function of oxygen pressure

Physical review. B, Condensed matter20012,052 citations

New tolerance factor to predict the stability of perovskite oxides and halides

Science Advances20191,599 citations

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and<i>GW</i>with numeric atom-centered orbital basis functions

New Journal of Physics2012711 citations

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Journal of Chemical Theory and Computation2013634 citations

Matthias Scheffler · Scinovex