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pro vyhledávání: '"Trepte, P"'
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea offers the
Externí odkaz:
http://arxiv.org/abs/2410.19438
Publikováno v:
J. Chem. Theory Comput. 20, 7144 (2024)
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is the benzene
Externí odkaz:
http://arxiv.org/abs/2405.18394
Autor:
Schulze, Wanja Timm, Schwalbe, Sebastian, Trepte, Kai, Croy, Alexander, Kortus, Jens, Gräfe, Stefanie
Publikováno v:
J. Chem. Phys. 158, 164102 (2023)
The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based algorithms. Utilizing computational chemistry methods, we present intr
Externí odkaz:
http://arxiv.org/abs/2302.02770
Publikováno v:
Water Science and Technology, Vol 89, Iss 10, Pp 2783-2795 (2024)
Photocatalytically active ceramic flat sheet membranes based on a nanostructured titanium dioxide (TiO2) coating were produced for photocatalytic water treatment. The nano-TiO2 layer was produced by a novel combination of magnetron sputtering of a th
Externí odkaz:
https://doaj.org/article/4e9d83ca213b46f89f3a17328a96a92f
Publikováno v:
J. Chem. Phys. 157, 174113 (2022)
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by self-interaction correcte
Externí odkaz:
http://arxiv.org/abs/2208.06482
Autor:
Philipp Trepte, Christopher Secker, Julien Olivet, Jeremy Blavier, Simona Kostova, Sibusiso B Maseko, Igor Minia, Eduardo Silva Ramos, Patricia Cassonnet, Sabrina Golusik, Martina Zenkner, Stephanie Beetz, Mara J Liebich, Nadine Scharek, Anja Schütz, Marcel Sperling, Michael Lisurek, Yang Wang, Kerstin Spirohn, Tong Hao, Michael A Calderwood, David E Hill, Markus Landthaler, Soon Gang Choi, Jean-Claude Twizere, Marc Vidal, Erich E Wanker
Publikováno v:
Molecular Systems Biology, Vol 20, Iss 4, Pp 428-457 (2024)
Abstract Protein–protein interactions (PPIs) offer great opportunities to expand the druggable proteome and therapeutically tackle various diseases, but remain challenging targets for drug discovery. Here, we provide a comprehensive pipeline that c
Externí odkaz:
https://doaj.org/article/bd1c8039d8764608818fd46023e76135
Publikováno v:
Optics and Its Applications. Springer Proceedings in Physics, vol 281 2022
Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-L\"owdin orbital (FLO) self-interaction correction (SIC) for cyclic, planar molecules. In this manuscript, the effect of the
Externí odkaz:
http://arxiv.org/abs/2201.11648
Autor:
Trepte, Kai, Voss, Johannes
Publikováno v:
J. Comput. Chem. 43 (2022) 1104
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local correlation of a
Externí odkaz:
http://arxiv.org/abs/2201.11106
Autor:
Trepte, Kai, Schwalbe, Sebastian, Liebing, Simon, Schulze, Wanja T., Kortus, Jens, Myneni, Hemanadhan, Ivanov, Aleksei V., Lehtola, Susi
Publikováno v:
J. Chem. Phys. 155, 224109 (2021)
Fermi--L\"owdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in the FLO-SIC method. The FLOs are obtained for a set of occupied orbita
Externí odkaz:
http://arxiv.org/abs/2109.08199
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