Papers matching “density functional tight binding” 16
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Advancing density functional tight-binding method for large organic molecules through equivariant neural networks2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Leonardo Rafael Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, +1 more
8citations -
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory2021 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Jan Paul Menzel, M. Kloppenburg, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda
21citations -
Surface charge theorem and topological constraints for edge states: Analytical study of one-dimensional nearest-neighbor tight-binding models2020 Physical review. B./Physical review. B article Physics and Astronomy Topological Materials and Phenomena Open access
Mikhail Pletyukhov, Dante Marvin Kennes, Jelena Klinovaja, Daniel Loss, Herbert Schoeller
23citations -
Geometrical benchmarking and analysis of redox potentials of copper(I/ II ) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III )2022 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Gertig, Joshua Heck, Kai O. Leonhard, Sonja Herres‐Pawlis
13citations -
Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory2024 The Journal of Chemical Physics article Chemistry Fullerene Chemistry and Applications Open access
Helgi Rafn Hróðmarsson, Mathias Rapacioli, Fernand Spiegelman, Gustavo A. García, Jordy Bouwman, Laurent Nahon, +1 more
5citations -
Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized Photoanode: A Dynamical Semiempirical Study2020 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access
Jan Paul Menzel, Anastasios Papadopoulos, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda
20citations
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