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Tomographic identification of all molecular orbitals in a wide binding-energy range2025 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access
Anja Haags, Dominik Brandstetter, Xiaosheng Yang, Larissa Egger, Hans Kirschner, Alexander Gottwald, +8 more
3citations -
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors2021 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bruno Senjean, Souloke Sen, Michal Repiský, Gerald Knizia, Lucas Visscher
39citations -
The obliquity and atmosphere of the ultra-hot Jupiter TOI-1431b (MASCARA-5b): A misaligned orbit and no signs of atomic or molecular absorptions2021 Astronomy and Astrophysics article Physics and Astronomy Stellar, planetary, and galactic studies Open access
M. Stangret, Ε. Πάλλη, N. Casasayas-Barris, M. Oshagh, Aaron Bello-Arufe, R. Luque, +18 more
25citations -
Photocontrollable Modulation of Frontier Molecular Orbital Energy Levels of Cyclopentenone-Based Diarylethenes2021 The Journal of Physical Chemistry A article Materials Science Photochromic and Fluorescence Chemistry
Andrey G. Lvov, Martin Herder, Lutz Grubert, Stefan Hecht, Валерий З. Ширинян
5citations -
Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer2022 The Journal of Physical Chemistry C article Engineering Surface Chemistry and Catalysis Open access
Marie S. Sättele, Andreas Windischbacher, Katharina K. Greulich, Larissa Egger, Anja Haags, Hans Kirschner, +12 more
11citations -
Molecules with ALMA at Planet-forming Scales (MAPS): A Circumplanetary Disk Candidate in Molecular-line Emission in the AS 209 Disk2022 The Astrophysical Journal Letters article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Jaehan Bae, Richard D. Teague, Sean M. Andrews, M. Benisty, Stefano Facchini, Maria Galloway-Sprietsma, +26 more
64citations -
Thermochemical unification of molecular descriptors to predict radical hydrogen abstraction with low computational cost2020 Physical Chemistry Chemical Physics article Chemistry Free Radicals and Antioxidants Open access
Tom M. Nolte, Thomas Nauser, Lorenz Gubler, A. Jan Hendriks, Willie J.G.M. Peijnenburg
9citations -
Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design2020 Journal of Chemical Information and Modeling article Chemistry Crystallography and molecular interactions Open access
Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, F. Matthias Bickelhaupt, +1 more
58citations -
The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory2020 Chemistry - A European Journal article Chemistry Organometallic Complex Synthesis and Catalysis Open access
Stephanie C. C. van der Lubbe, Pascal Vermeeren, Célia Fonseca Guerra, F. Matthias Bickelhaupt
27citations -
Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation2020 npj Computational Materials article Materials Science Phase-change materials and chalcogenides Open access
Xuepeng Wang, Xianbin Li, Nian‐Ke Chen, Junhyeok Bang, Ryky Nelson, Christina Ertural, +3 more
48citations -
The GAPS Programme at TNG XXXIX. Multiple Molecular Species in the Atmosphere of the Warm Giant Planet WASP-80 b Unveiled at High Resolution with GIANO-B ∗2022 The Astronomical Journal article Physics and Astronomy Stellar, planetary, and galactic studies Open access
I. Carleo, P. Giacobbe, G. Guilluy, Patricio E. Cubillos, Aldo Stefano Bonomo, Alessandro Sozzetti, +25 more
39citations -
Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations2022 Applied Surface Science article Materials Science Electron and X-Ray Spectroscopy Techniques Open access
Lena Patterer, Pavel Ondračka, Dimitri Bogdanovski, Leonie Jende, Stephan Prünte, Stanislav Mráz, +4 more
10citations