Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Jan Hamaekers"'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-17 (2024)
Abstract Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool for
Externí odkaz:
https://doaj.org/article/f0716ce500bc44b0a26fd415198f9303
Autor:
Ajay Abisheck Paul George, Pascal Heimer, Astrid Maaß, Jan Hamaekers, Martin Hofmann-Apitius, Arijit Biswas, Diana Imhof
Publikováno v:
ACS Omega, Vol 3, Iss 10, Pp 12330-12340 (2018)
Externí odkaz:
https://doaj.org/article/9805b41acb90457a9b3d489a9a5111a9
Publikováno v:
Flow Batteries. :487-506
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5bc0f632f4639d3a74197a1feeff3dbb
https://doi.org/10.1002/9783527832767.ch21
https://doi.org/10.1002/9783527832767.ch21
Autor:
Jens Noack, Emmanuel Baudrin, Rocco Fornari, Alejandro A. Franco, Daniel Gerlach, Xinjie Guan, Jan Hamaekers, Astrid Maaß, Chris Menictas, Gael Mourouga, Hermann Nirschl, Nataliya Roznyatovskaya, Roman Schaerer, Jürgen Schumacher, Piotr de Silva, Maria Skyllas-Kazacos, Jakub Wlodarczyk, Amadeus Wolf, Jia Yu
Publikováno v:
ECS Meeting Abstracts. :1954-1954
Due to the characteristics of flow batteries, this technology is ideally suited for low-cost storage in the range of a few hours and thus for load balancing as stationary storage in grids with high amounts of renewable energy [1]. Today, a large numb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ae68eaa26d604bd845372ceae0e9f08
https://doi.org/10.1149/ma2022-01461954mtgabs
https://doi.org/10.1149/ma2022-01461954mtgabs
Autor:
Michael Griebel, Jan Hamaekers
Publikováno v:
Lecture Notes in Computational Science and Engineering ISBN: 9783030813611
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9ee849feb8fee993eb661304bf79663
https://doi.org/10.1007/978-3-030-81362-8_3
https://doi.org/10.1007/978-3-030-81362-8_3
Autor:
Arijit Biswas, Martin Hofmann-Apitius, Jan Hamaekers, Ajay Abisheck Paul George, Astrid Maaß, Diana Imhof, Pascal Heimer
Publikováno v:
ACS Omega
ACS Omega, Vol 3, Iss 10, Pp 12330-12340 (2018)
ACS Omega, Vol 3, Iss 10, Pp 12330-12340 (2018)
The study of protein conformations using molecular dynamics (MD) simulations has been in place for decades. A major contribution to the structural stability and native conformation of a protein is made by the primary sequence and disulfide bonds form
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15db42500949ebafc1b8e3e518cbe10c
https://doi.org/10.1021/acsomega.8b01465
https://doi.org/10.1021/acsomega.8b01465
Publikováno v:
Molecular Diversity. 21:769-778
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7f376051931a3d7bc496df98a356d00
https://doi.org/10.1007/s11030-017-9775-2
https://doi.org/10.1007/s11030-017-9775-2
Publikováno v:
Computational Materials Science. 114:54-63
The Poisson–Voronoi tessellation is commonly used as an approximation to the microstructure of polycrystalline material. Although simple, this approximation fails to respect basic physical properties observed empirically, including the generally lo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9885e8077a5647b900834e59654e03c3
https://doi.org/10.1016/j.commatsci.2015.11.018
https://doi.org/10.1016/j.commatsci.2015.11.018
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schrödinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the bond order dissection ANOVA approa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ab0809dd6eb90de12792586137fcb12
https://publica.fraunhofer.de/handle/publica/254729
https://publica.fraunhofer.de/handle/publica/254729
Autor:
Anders Blom, Samuel T. Chill, Jan Hamaekers, Ralph Thesen, Kurt Stokbro, Johannes Bulin, Søren Smidstrup, Julian Schneider
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28110a689ecd6735ff5c623210c75133
https://publica.fraunhofer.de/handle/publica/251604
https://publica.fraunhofer.de/handle/publica/251604