Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Daniel, Sethio"'
Publikováno v:
ACS Omega, Vol 4, Iss 5, Pp 8786-8794 (2019)
Externí odkaz:
https://doaj.org/article/63a1e2c13b354c96b4a69fd8e2897132
Publikováno v:
ACS Energy Letters. 7:2459-2468
Electrolyte engineering is a highly promising strategy in lithium–sulfur batteries to increase the sulfur utilization and maintain a stable interface at the lithium metal anode for long-term cycling. Whereas high donor electrolytes can increase the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3fb9bfe31a913c27b8ad9efadff7f5d
https://doi.org/10.1021/acsenergylett.2c00874
https://doi.org/10.1021/acsenergylett.2c00874
Publikováno v:
Inorganics, Vol 9, Iss 5, p 31 (2021)
Information resulting from a comprehensive investigation into the intrinsic strengths of hydrated divalent magnesium clusters is useful for elucidating the role of aqueous solvents on the Mg2+ ion, which can be related to those in bulk aqueous soluti
Externí odkaz:
https://doaj.org/article/fa84c7cb0e4146f3b8a5ad54d2b6c062
Autor:
Scott Wilcox, Daniel Sethio, Jas S. Ward, Antonio Frontera, Roland Lindh, Kari Rissanen, Máté Erdélyi
Publikováno v:
Chemical Communications. 58:4977-4980
The interaction of a [bis(pyridine)iodine(i)]+ cation with a [bis(pyridine)silver(i)]+ cation, in which an iodonium ion acts as a nucleophile by transferring electron density to the silver(i) cation, is reinvestigated herein.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9528e20ba91ea004a438d240b6e6c83
https://doi.org/10.1039/d2cc00994c
https://doi.org/10.1039/d2cc00994c
Autor:
Daniel Sethio
The development of noncovalent interaction methods has been a long journey since the first use 40 years ago. Enormous efforts have been made, starting from a simple semiempirical approach to a complex wavefunction approach. In this review, we will fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6dcadc66d8aafd852f2acf10fe9d236a
https://doi.org/10.26434/chemrxiv-2023-c4r6p
https://doi.org/10.26434/chemrxiv-2023-c4r6p
Autor:
Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg
Publikováno v:
Journal of chemical information and modeling. 63(1)
Conformational analysis is central to the design of bioactive molecules. It is particularly challenging for macrocycles due to noncovalent transannular interactions, steric interactions, and ring strain that are often coupled. Herein, we simulated th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6080bbddefe59464c4300a95a5f3be2
https://pubmed.ncbi.nlm.nih.gov/36563083
https://pubmed.ncbi.nlm.nih.gov/36563083
Autor:
Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg
In the future, computer-supported molecular design will be the rule rather than the exception. Conformational analysis is central to design, but is particularly challenging for macrocycles due to noncovalent transannular interactions, steric interact
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa768be6a1ab846ee98cdfef3e036c28
https://doi.org/10.26434/chemrxiv-2022-q15h6
https://doi.org/10.26434/chemrxiv-2022-q15h6
Publikováno v:
Journal of Chemical Theory and Computation
Because of their anisotropic electron distribution and electron deficiency, halonium ions are unusually strong halogen-bond donors that form strong and directional three-center, four-electron halogen bonds. These halogen bonds have received considera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fb27955c92e8182668ea39110031b4c
http://europepmc.org/articles/PMC7726912
http://europepmc.org/articles/PMC7726912
Publikováno v:
Powder Diffraction. 35:3-6
Laboratory X-ray powder diffraction was used to solve and refine the crystal structures of appended guest molecules within the pores of metal–organic frameworks (MOFs). Herein, we report the crystal structure of 1-propanethiol adsorbed in the pores
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8175b8eeb36ecfd2b365747e42686972
https://doi.org/10.1017/s0885715620000081
https://doi.org/10.1017/s0885715620000081
Publikováno v:
Journal of Physical Chemistry. A, Vol. 124, No 8 (2020) pp. 1619-1633
MFX (M = Ca, Ba, Sr, Pb and X = Cl, Br, I) compounds have received considerable attention due to their technological application as X-ray detectors, pressure sensors, and optical data storage materials, when doped with rare-earth ions. MFX compounds
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f87ef6033e460cb77bbe6b874e014f6
https://doi.org/10.1021/acs.jpca.9b10357
https://doi.org/10.1021/acs.jpca.9b10357