Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Sebastian Höfener"'
Publikováno v:
The Journal of chemical physics. 157(20)
Frozen density embedding (FDE) is an embedding method for complex environments that is simple for users to set up. It reduces the computation time by dividing the total system into small subsystems and approximating the interaction by a functional of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e49a3057f88f625620ccc14692d273b
https://pubmed.ncbi.nlm.nih.gov/36456237
https://pubmed.ncbi.nlm.nih.gov/36456237
Autor:
Nils Schieschke, Sebastian Höfener, Beatrix M. Bold, Daniel Wehl, Marcus Elstner, Philipp M. Dohmen, Andreas Dreuw, Marvin Hoffmann
Publikováno v:
Journal of Computational Chemistry. 42:1402-1418
Excitonic coupling plays a key role for the understanding of excitonic energy transport (EET) in, for example, organic photovoltaics. However, the calculation of realistic systems is often beyond the applicability range of accurate wavefunction metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7442ffb3d772d7375dddfeefdccfbf88
https://doi.org/10.1002/jcc.26552
https://doi.org/10.1002/jcc.26552
Autor:
Vaishnavi J. Rao, Sebastian Höfener, Felix J. Berger, Benjamin Günther, Marcus Motzkus, Lutz H. Gade, Tiago Buckup, Nikolaus Wollscheid, Jana Zaumseil, J. Luis Pérez Lustres
Publikováno v:
The Journal of Physical Chemistry A. 124:7857-7868
Charge carrier multiplication via singlet fission into two triplet states has the potential to increase efficiencies of photovoltaics by one-third due to the reduction of thermalization losses. In the present work, we investigate tetraazaperopyrenes,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c3e59e0d7b94ae92896d4fec1c1d2bb
https://doi.org/10.1021/acs.jpca.0c04852
https://doi.org/10.1021/acs.jpca.0c04852
Publikováno v:
Journal of chemical theory and computation. 18(3)
In frozen density embedding (FDE), the properties of a target molecule are computed in the presence of an effective embedding potential, which accounts for the attractive and repulsive contributions of the environment. The formally exact embedding po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53fcb01d4b58ce9a54816a482cdac5d4
https://pubmed.ncbi.nlm.nih.gov/35107998
https://pubmed.ncbi.nlm.nih.gov/35107998
Autor:
Samaneh Inanlou, Rodrigo Cortés-Mejía, Ali Deniz Özdemir, Sebastian Höfener, Wim Klopper, Wolfgang Wenzel, Weiwei Xie, Marcus Elstner
Publikováno v:
Physical chemistry, chemical physics, 24 (7), 4576–4587
4,4-Bis(carbazol-9-yl)-2,2-biphenyl (CBP) is widely used as a host material in phosphorescent organic light-emitting diodes (PhOLEDs). In the present study, we simulate the absorption spectra of CBP in gas and condensed phases, respectively, using th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48b76e45eebfe759465f2fedd8226652
https://publikationen.bibliothek.kit.edu/1000143229
https://publikationen.bibliothek.kit.edu/1000143229
Publikováno v:
The Journal of Chemical Physics, 157 (13), Art.Nr. 134109
We report an approach to treat polarization effects in a one-dimensional (1D) environment using frozen-density embedding (FDE), suitable to compute response to electron loss or attachment as occurring in organic semiconductors during charge migration
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9526fe0dfa11e7b2cde4f83ddee7d13a
https://doi.org/10.1063/5.0102267
https://doi.org/10.1063/5.0102267
Autor:
Hagen Klauk, Sebastian Höfener, Hubert Wadepohl, Benjamin Günther, Ute Zschieschang, Lutz H. Gade
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
A new synthesis of tetraazaperopyrenes (TAPPs) starting from a halogenated perylene derivative 3,4,9,10‐ tetrabromo‐1,6,7,12‐tetrachloroperylene (1) gave access to bay‐substituted TAPPs for the first time. Selective lithiation of the bromine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4616cd9a4a5a433bb37252b702b93f9
http://europepmc.org/articles/PMC7687186
http://europepmc.org/articles/PMC7687186
Publikováno v:
Journal of Physical Chemistry. A, Vol. 123, No 21 (2019) pp. 4581-4587
The emission band for Flugi-2 solvated in dimethyl sulfoxide (DMSO) is obtained from the combined quantum-classical simulations in which the quantum mechanics/molecular mechanics excitation energies are evaluated at the equilibrated segment of the cl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::968e8a919f6651839d84c63001c71276
https://doi.org/10.1021/acs.jpca.9b02474
https://doi.org/10.1021/acs.jpca.9b02474
Autor:
Sebastian Höfener, Beatrix M. Bold, Marcus Elstner, Monja Sokolov, Thomas A. Niehaus, Julian J. Kranz
Publikováno v:
Journal of chemical theory and computation. 17(4)
The absorption and emission of light is a ubiquitous process in chemical and biological processes, making a theoretical description inevitable for understanding and predicting such properties. Although ab initio and DFT methods are capable of describ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcb43e0c1206f71adafb57add56ad4a3
https://pubmed.ncbi.nlm.nih.gov/33689344
https://pubmed.ncbi.nlm.nih.gov/33689344
Publikováno v:
The Journal of chemical physics. 154(8)
We report the implementation of a Fock-operator complete-active space self-consistent field (CAS-SCF) method combined with frozen-density embedding (FDE) into the KOALA quantum-chemistry program. The implementation is based on configuration interacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0feb0a22b5d229d4a72b9c84a3611f74
https://pubmed.ncbi.nlm.nih.gov/33639751
https://pubmed.ncbi.nlm.nih.gov/33639751