Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Annika Bande"'
Autor:
Thorren Kirschbaum, Annika Bande
Publikováno v:
AIP Advances, Vol 14, Iss 10, Pp 105119-105119-9 (2024)
Machine learning has emerged as a new tool in chemistry to bypass expensive experiments or quantum-chemical calculations, for example, in high-throughput screening applications. However, many machine learning studies rely on small datasets, making it
Externí odkaz:
https://doaj.org/article/823c8a67616b42eba24773f77fc894dd
Autor:
Llinersy Uranga Piña, Lidice Cruz Rodríguez, Aliezer Martínez Mesa, Christoph Meier, Annika Bande, Matthias Berg, Jean Christophe Tremblay, Juan Carlos Acosta Matos
Publikováno v:
Anales de la Academia de Ciencias de Cuba, Vol 12, Iss 3 (2022)
Introducción. Se desarrollaron métodos novedosos para la simulación computacional de la dinámica cuántica ultrarápida en sistemas moleculares. Éstos fueron utilizados en el estudio de una amplia variedad de procesos dinámicos fotoinducidos
Externí odkaz:
https://doaj.org/article/55d7d7aec8ff48238c6e73c49875ec6e
Publikováno v:
Molecules, Vol 27, Iss 24, p 8713 (2022)
A detailed analysis of the electronic structure and decay dynamics in a symmetric system with three electrons in three linearly aligned binding sites representing quantum dots (QDs) is given. The two outer A QDs are two-level potentials and can act a
Externí odkaz:
https://doaj.org/article/5c39f32e46cc4fdc8e3297c741f80ba1
Autor:
Annika Bande, Eva Blasco, Georg Dierkes, Johanna Heine, Alexander Hinz, Constantin Hoch, Ullrich Jahn, Hajo Kries, Björn Meermann, Erik Strub, Frank Tambornino, Carl Christoph Tzschucke
Publikováno v:
Nachrichten aus der Chemie. 71:52-55
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45be51ce7e9e81e33071a8300da5d5a4
https://doi.org/10.1002/nadc.20234133000
https://doi.org/10.1002/nadc.20234133000
Publikováno v:
Journal of Computational Chemistry. 43:923-929
Nanodiamonds NDs are modern high potential materials relevant for applications in biomedicine, photocatalysis, and various other fields. Their electronic surface properties, especially in the liquid phase, are key to their function in the application
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1815ceb386a831fbc3a9aed79e0adbe2
https://doi.org/10.1002/jcc.26849
https://doi.org/10.1002/jcc.26849
Autor:
Yannik Schütze, Diptesh Gayen, Karol Palczynski, Ranielle de Oliveira Silva, Yan Lu, Michael Tovar, Pouya Partovi-Azar, Annika Bande, Joachim Dzubiella
For lithium-sulfur (Li-S) batteries to become competitive, they require high stability and energy density. Organosulfur polymer-based cathodes have recently shown promising performance due to their ability to overcome common limitations of Li-S batte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df7008f01726c450179ddc86c952479a
https://doi.org/10.1021/acsnano.3c01523
https://doi.org/10.1021/acsnano.3c01523
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9eea512bf504b87334b644c2ef44cc79
https://doi.org/10.17169/refubium-38616
https://doi.org/10.17169/refubium-38616
Autor:
Fabian Langkabel, Annika Bande
Publikováno v:
Journal of chemical theory and computation. 18(12)
In this work, we investigate the capability of known quantum computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics of excitation and ionization processes in small molecules such as lithium hydride, w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54aac7face4f700d6e69841392d649ba
https://pubmed.ncbi.nlm.nih.gov/36399652
https://pubmed.ncbi.nlm.nih.gov/36399652
Autor:
Franziska Buchner, Thorren Kirschbaum, Amélie Venerosy, Hugues Girard, Jean-Charles Arnault, Benjamin Kiendl, Anke Krueger, Karin Larsson, Annika Bande, Tristan Petit, Christoph Merschjann
Publikováno v:
Nanoscale
Nanoscale, 2022, ⟨10.1039/D2NR03919B⟩
Nanoscale, 2022, ⟨10.1039/D2NR03919B⟩
International audience; Solvated electrons are among the most reductive species in an aqueous environment. Diamond materials have been proposed as a promising source of solvated electrons, but the underlying emission process in water remains elusive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b98698772bbdba385d2974161f299440
https://cea.hal.science/cea-03868872
https://cea.hal.science/cea-03868872
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (22), pp.4793-4804. ⟨10.1021/acs.jpca.1c02501⟩
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (22), pp.4793-4804. ⟨10.1021/acs.jpca.1c02501⟩
The creation, transfer, and stabilization of localized excitations are studied in a donor-acceptor Frenkel exciton model in an atomistic treatment of reduced-size double quantum dots (QDs) of various sizes. The explicit time-dependent dynamics simula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a1260016de891614e1632c6a7040e53
https://doi.org/10.1021/acs.jpca.1c02501
https://doi.org/10.1021/acs.jpca.1c02501