Zobrazeno 1 - 10
of 176
pro vyhledávání: '"Xavier Blase"'
Autor:
Wiebke Bennecke, Andreas Windischbacher, David Schmitt, Jan Philipp Bange, Ralf Hemm, Christian S. Kern, Gabriele D’Avino, Xavier Blase, Daniel Steil, Sabine Steil, Martin Aeschlimann, Benjamin Stadtmüller, Marcel Reutzel, Peter Puschnig, G. S. Matthijs Jansen, Stefan Mathias
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract Excitons are realizations of a correlated many-particle wave function, specifically consisting of electrons and holes in an entangled state. Excitons occur widely in semiconductors and are dominant excitations in semiconducting organic and l
Externí odkaz:
https://doaj.org/article/574d40c0b0304087ae7bca6928911806
Autor:
Wiebke Bennecke, Andreas Windischbacher, David Schmitt, Jan Philipp Bange, Ralf Hemm, Christian S. Kern, Gabriele D’Avino, Xavier Blase, Daniel Steil, Sabine Steil, Martin Aeschlimann, Benjamin Stadtmüller, Marcel Reutzel, Peter Puschnig, G. S. Matthijs Jansen, Stefan Mathias
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-1 (2024)
Externí odkaz:
https://doaj.org/article/7da3a49893e34ab298f9f7bd342be231
Autor:
Yifan Dong, Vasileios C. Nikolis, Felix Talnack, Yi-Chun Chin, Johannes Benduhn, Giacomo Londi, Jonas Kublitski, Xijia Zheng, Stefan C. B. Mannsfeld, Donato Spoltore, Luca Muccioli, Jing Li, Xavier Blase, David Beljonne, Ji-Seon Kim, Artem A. Bakulin, Gabriele D’Avino, James R. Durrant, Koen Vandewal
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
Though single-material organic solar cells are attractive for next-generation photovoltaic technologies, designing new materials with ideal properties remains a challenge. Here, the authors report the use of orientation-dependent molecular electrosta
Externí odkaz:
https://doaj.org/article/7f76467a244b469089e64d5cdcdd04a0
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2023, 25 (12), pp.8376-8385. ⟨10.1039/D3CP00474K⟩
Physical Chemistry Chemical Physics, 2023, 25 (12), pp.8376-8385. ⟨10.1039/D3CP00474K⟩
International audience; The puzzling case of the mixing between the charge transfer (CT) and local excited (LE) characters upon twisting of the geometry of N-phenylpyrrole (N-PP) is investigated considering the six low-lying singlet excited states (E
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3727-3734. ⟨10.1021/acs.jpclett.3c00699⟩
Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3727-3734. ⟨10.1021/acs.jpclett.3c00699⟩
International audience; The change of molecular dipole moment induced by photon absorption is key to interpret the measured optical spectra. Except for compact molecules, time-dependent density functional theory (TD-DFT) remains the only theory allow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6590cc33bb1888f77b154b3e743b81a
https://hal.science/hal-04137107
https://hal.science/hal-04137107
Autor:
Massimiliano Comin, Vincent Lemaur, Andrea Giunchi, David Beljonne, Xavier Blase, Gabriele D’Avino
Publikováno v:
Journal of Materials Chemistry C. 10:13815-13825
Electronic structure calculations unveil structure-property relationships in doped polymers: dopants inserted in the alkyl chains are stronger electron acceptors than those in conjugated backbones, leading to integer charge transfer complexes.
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2022, 157 (19), pp.194102. ⟨10.1063/5.0121121⟩
Journal of Chemical Physics, 2022, 157 (19), pp.194102. ⟨10.1063/5.0121121⟩
We present a benchmark study of excited state potential energy surfaces (PES) using the many-body Green’s function GW and Bethe–Salpeter equation (BSE) formalisms, coupled cluster methods, as well as Time-Dependent Density Functional Theory (TD-D
Publikováno v:
SciPost Physics, Vol 8, Iss 2, p 020 (2020)
Since the '30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem for theo
Externí odkaz:
https://doaj.org/article/dc15694382284c8e828738a729da6157
Publikováno v:
Physical Review Materials
Physical Review Materials, 2022, 6 (6), pp.064008. ⟨10.1103/PhysRevMaterials.6.064008⟩
Physical Review Materials, 2022, 6 (6), pp.064008. ⟨10.1103/PhysRevMaterials.6.064008⟩
We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be fragmented in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::381a732a6016b0fe3b55a15fff08b91c
Autor:
Xavier Blase, Ivan Duchemin
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩
Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩
Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩
International audience; The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a sc