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pro vyhledávání: '"Dreuw, Andreas"'
Explicitly utilizing the sparsity of the electronic structure problem, fragmentation methods have been heavily researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods wa
Externí odkaz:
http://arxiv.org/abs/2409.07628
Autor:
Sauter, Gabriel, Papapostolou, Antonia, Pollien, Audrey, Boschmann, Sergius, Fuchs, Kathleen, Freudenberg, Jan, Bunz, Uwe H. F., Dreuw, Andreas, Tegeder, Petra
This study delves into the enhancement of two-photon absorption (2PA) properties in diazaacene-bithiophene derivatives through a synergistic approach combining theoretical analysis and experimental validation. By investigating the structural modifica
Externí odkaz:
http://arxiv.org/abs/2404.09325
Autor:
Brockmann, Hendrik J., Huang, Letao, Hainer, Felix, Galindo, Danyellen, Jocic, Angelina, Kivala, Milan, Dreuw, Andreas, Buckup, Tiago
Quantum chemical methods and time-resolved laser spectroscopy are employed to elucidate ultrafast charge separation processes in triphenylamine (TPA) derivatives upon photoexcitation. When changing the ambient solvent from generic ones to those capab
Externí odkaz:
http://arxiv.org/abs/2404.03817
Autor:
Ajdari, Mohsen, Pappenberger, Ronja, Walla, Christian, Michalsky, Ina, Maass, Friedrich, Kivala, Milan, Dreuw, Andreas, Tegeder, Petra
N-heterotriangulenes (N-HTAs) represent a class of functional molecules with high potential for optoelectronic materials, for example as electron donating compounds in donor/acceptor (D/A) systems. The capability of two different N-HTAs, N-HTA 550 an
Externí odkaz:
http://arxiv.org/abs/2403.09838
Autor:
Ajdari, Mohsen, Pappenberger, Ronja, Annweiler, Caja, Kaczun, Tobias, Mueller, Leon, Winkelmann, Larissa, Ahrens, Lukas, Bunz, Uwe H. F., Dreuw, Andreas, Tegeder, Petra
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting character. Thereby the electronic structure of organic/metal interfaces and
Externí odkaz:
http://arxiv.org/abs/2401.03971
Publikováno v:
The Journal of Chemical Physics 159, 144113 (2023)
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron density only
Externí odkaz:
http://arxiv.org/abs/2305.13316
Autor:
Fedotov, Daniil A., Scott, Mikael, Scheurer, Maximilian, Rehn, Dirk R., Dreuw, Andreas, Coriani, Sonia
We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Intermediate State Representation. As illustrative results, the MCD spectra o
Externí odkaz:
http://arxiv.org/abs/2203.11344
Publikováno v:
Journal of Chemical Physics; 5/28/2024, Vol. 160 Issue 20, p1-17, 17p
Autor:
Butscher, Julian F., Sun, Qing, Wu, Yufeng, Stuck, Fabian, Hoffmann, Marvin, Dreuw, Andreas, Paulus, Fabian, Hashmi, A. Stephen K., Tessler, Nir, Vaynzof, Yana
Publikováno v:
Journal of Physics: Materials 3 (2), 025002 (2020)
Herein, we report on the synthesis and investigation of two triazino-isoquinoline tetrafluoroborate electrolytes as hole-blocking layers in methylammonium triiodide perovskite photovoltaic devices with fullerene electron extraction layer. We find tha
Externí odkaz:
http://arxiv.org/abs/2008.01015
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