Georg Kresse

University of Vienna — Austria

Physics and Astronomy · Physical Sciences

128h-index407.3kcitations502works4.82yr avg
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Research Topics

Advanced Chemical Physics Studies(176), Catalytic Processes in Materials Science(66), Machine Learning in Materials Science(62), Electronic and Structural Properties of Oxides(59), High-pressure geophysics and materials(49)

Publications502 total

Quantum simulation of carbon capture in periodic metal-organic frameworks
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Quantum simulation of carbon capture in periodic metal-organic frameworks
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Equivariant machine learning of electric field gradients—Predicting the quadrupolar coupling constant in the MAPbI3 phase transition
The Journal of Chemical Physics·2025· 1 citedOpen Access
Automated workflow for accurate high-throughput GW calculations using plane waves
npj Computational Materials·2025Open Access
Machine learning study of surface reconstructions of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow> <mml:mi>Cu</mml:mi> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub> <mml:mi mathvariant="normal">O</mml:mi> <mml:mo>(</mml:mo> <mml:mn>111</mml:mn> <mml:mo>)</mml:mo> </mml:math> surface
Physical review. B./Physical review. B·2025Open Access
Constrained random phase approximation: The spectral method
Physical review. B./Physical review. B·2025Open Access
Evaluating first-principles electron–phonon couplings: consistency across methods and implementations
Journal of Physics Materials·2025Open Access
Outside Back Cover: Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (Angew. Chem. Int. Ed. 41/2025)
Angewandte Chemie International Edition·2025Open Access
Outside Back Cover: Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (Angew. Chem. 41/2025)
Angewandte Chemie·2025Open Access
Spinfrustration bestimmt Stabilität und Reaktivität von metallorganischen Gerüstverbindungen mit dreieckigen Eisen(III)‐Oxo‐Clustern
Angewandte Chemie·2025Open Access
Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters
Angewandte Chemie International Edition·2025Open Access
Equivariant machine learning of Electric Field Gradients -- Predicting the quadrupolar coupling constant in the MAPbI$_3$ phase transition
arXiv (Cornell University)·2025Open Access
Machine Learning Study of Surface Reconstructions of the Cu$_{2}$O(111) Surface
arXiv (Cornell University)·2025Open Access
Spin-frustration determines the stability and reactivity of MOFs with triangular Fe(III) centers
2025Open Access
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
Physical review. B./Physical review. B·2025· 2 citedOpen Access
Quantum Delocalization Enables Water Dissociation on Ru(0001)
Physical Review Letters·2025· 4 cited
Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
ArXiv.org·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
Core-hole induced misalignment between Van Hove singularities and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>K</mml:mi></mml:math>-edge fine structure in carbon nanotubes
Physical Review Research·2025· 1 citedOpen Access
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Frequent Co-authors

J. Häfner(9), Martijn Marsman(8), J. Furthmüller(7), Joachim Paier(7), Judith Harl(6), Maxim Shishkin(5), J. Hafner(4), Kerstin Hummer(3), Anderson Janotti(3), Chris G. Van de Walle(3), János G. Ángyán(3), Laurids Schimka(3), Ulrike Diebold(3), F. Bechstedt(2), Iann C. Gerber(2), Alessandro Stroppa(2), Andreas Grüneis(2), Ryosuke Jinnouchi(2), Ferenc Karsai(2), Olga Dulub(2)