Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Volker, Settels"'
Publikováno v:
Journal of Photochemistry and Photobiology, Vol 8, Iss , Pp 100073- (2021)
Bis-ethylhexyloxyphenol Methoxyphenyl Triazine (BEMT) was previously shown to efficiently quench the excited state of Butyl Methoxydibenzoylmethane (BMDBM) and to prevent its photodegradation. However, little is known on the consequences for the quen
Externí odkaz:
https://doaj.org/article/2f3f5c3f553a4842ba0e6be771214b67
Publikováno v:
Journal of Computational Chemistry. 43:1662-1674
The exploration of a reaction network requires highly automated workflows to avoid error-prone and time-consuming manual steps. In this respect, a major bottleneck is the search for transition-state (TS) structures, which frequently fails and, theref
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02febf48a6903f1917fc7575da939897
https://doi.org/10.1002/jcc.26969
https://doi.org/10.1002/jcc.26969
Publikováno v:
Photochemical & Photobiological Sciences. 19:1636-1649
Sunscreens are used to protect human skin against harmful UV radiation. Today there is a trend towards high sun protection factors (SPF) and good UVA protection. Methods for the assessment of SPF and UVA protection involve irradiation of the product,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba2f45581eb7a001b00eddc2a904c932
https://doi.org/10.1039/d0pp00335b
https://doi.org/10.1039/d0pp00335b
Publikováno v:
Journal of Photochemistry and Photobiology, Vol 8, Iss, Pp 100073-(2021)
Bis-ethylhexyloxyphenol Methoxyphenyl Triazine (BEMT) was previously shown to efficiently quench the excited state of Butyl Methoxydibenzoylmethane (BMDBM) and to prevent its photodegradation. However, little is known on the consequences for the quen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::259d42d81f258d2f04a69039471f8aec
http://www.sciencedirect.com/science/article/pii/S2666469021000580
http://www.sciencedirect.com/science/article/pii/S2666469021000580
Autor:
Timothy Hopper, Philipp Eiden, Brian Kelley, Kevin Yang, Wengong Jin, Andrew Palmer, Miriam Mathea, Tommi S. Jaakkola, Angel Guzman-Perez, Kyle Swanson, Klavs F. Jensen, Hua Gao, Regina Barzilay, Connor W. Coley, Volker Settels
Publikováno v:
Journal of Chemical Information and Modeling. 59:5304-5305
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30125bf7cdded7d0ecc0afd31f6a4067
https://doi.org/10.1021/acs.jcim.9b01076
https://doi.org/10.1021/acs.jcim.9b01076
Autor:
Connor W. Coley, Tommi S. Jaakkola, Angel Guzman-Perez, Brian Kelley, Kevin Yang, Regina Barzilay, Philipp Eiden, Andrew Palmer, Wengong Jin, Hua Gao, Miriam Mathea, Volker Settels, Kyle Swanson, Klavs F. Jensen, Timothy Hopper
Publikováno v:
ACS
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling
© 2019 American Chemical Society. Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78d2ded985a7dae888d252172840afdc
https://doi.org/10.26434/chemrxiv.7940594
https://doi.org/10.26434/chemrxiv.7940594
Autor:
Tommi S. Jaakkola, Brian Kelley, Kevin Yang, Philipp Eiden, Regina Barzilay, Volker Settels, Klavs F. Jensen, Angel Guzman-Perez, Hua Gao, Connor W. Coley, Wengong Jin, Andrew Palmer, Miriam Mathea, Timothy Hopper, Kyle Swanson
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1c944c8fa700db6764713c2b12ed20b
https://doi.org/10.26434/chemrxiv.7940594.v2
https://doi.org/10.26434/chemrxiv.7940594.v2
Publikováno v:
Journal of Computational Chemistry. 37:1601-1610
To tune the efficiency of organic semiconductor devices it is important to understand limiting factors as trapping mechanisms for excitons or charges. An understanding of such mechanisms deserves an accurate description of the involved electronical s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9f1815ab9b37ebacc0a7c9ca96f5427
https://doi.org/10.1002/jcc.24376
https://doi.org/10.1002/jcc.24376
Publikováno v:
Macromolecular Symposia. 360:32-39
Summary Due to its generality, the solvation model COSMO-RS can be used for a priori predictions of thermodynamic data for short-lived reactive species. In this paper, a strategy is outlined how COSMO-RS results can be employed as input in process si
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b92a3eca65932f0dfe371ceced36db36
https://doi.org/10.1002/masy.201500118
https://doi.org/10.1002/masy.201500118
Autor:
Jaita, Banerjee, Stefan, Behnle, Martin C E, Galbraith, Volker, Settels, Bernd, Engels, Ralf, Tonner, Reinhold F, Fink
Publikováno v:
Journal of computational chemistry. 39(14)
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab-supercell technique and cluster models with 32-290 Ag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2e21bd723a191417cf7c69c2d0b2b63d
https://pubmed.ncbi.nlm.nih.gov/29399820
https://pubmed.ncbi.nlm.nih.gov/29399820