Zobrazeno 1 - 10
of 356
pro vyhledávání: '"Kenneth, Ruud"'
Publikováno v:
ACS Omega, Vol 3, Iss 9, Pp 10513-10516 (2018)
Externí odkaz:
https://doaj.org/article/c76dad3026b04ad6b9c39256f6864e7d
Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
Autor:
Karolina Di Remigio Eikås, Monika Krupová, Tone Kristoffersen, Maarten T. P. Beerepoot, Kenneth Ruud
Publikováno v:
Physical Chemistry Chemical Physics. 25:14520-14529
The absolute configuration of cyclic peptides with two chiral centers can be unambiguously assigned with VCD. This is however not possible with three or four chiral centers. Hence, other techniques are needed to supplement VCD.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2252d1b920751d33e54ec16e4061b60
https://doi.org/10.1039/d2cp04942b
https://doi.org/10.1039/d2cp04942b
Publikováno v:
Physical Chemistry Chemical Physics. 25:8209-8219
An explicit time dependent generating function based study reveals that uracil follows the S3 → S2 → S1 → T1 pathway for ultrafast nonradiative decay.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30b86e1a2a1ebcf4f43bec923398a37e
https://doi.org/10.1039/d2cp05955j
https://doi.org/10.1039/d2cp05955j
Publikováno v:
The Journal of Physical Chemistry A. 126:5458-5471
Cyclic peptides are a promising class of compounds for next-generation antibiotics as they may provide new ways of limiting antibiotic resistance development. Although their cyclic structure will introduce some rigidity, their conformational space is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3a72574bf563770267c4497cf585d79
https://doi.org/10.1021/acs.jpca.2c02953
https://doi.org/10.1021/acs.jpca.2c02953
Here, we present a heuristic mechanism for efficient intersystem crossing (ISC) between singlet and triplet states with low spin-orbit coupling (SOC) in molecules having donor-acceptor (D-A) moieties separated by a sigma bond. We show that SOC betwee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66c602cc074b61527e4807468ab2e67d
https://doi.org/10.26434/chemrxiv-2023-z34m0
https://doi.org/10.26434/chemrxiv-2023-z34m0
Publikováno v:
Inorganic Chemistry
The simulation of X-ray absorption spectra requires both scalar and spin-orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac-Coulom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::014dc031f906ab1cf0284550875324a6
https://doi.org/10.1021/acs.inorgchem.1c02412
https://doi.org/10.1021/acs.inorgchem.1c02412
Publikováno v:
Journal of Physical Chemistry A
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A
X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::294478c4551ad5f58819fb3cb5f12c69
http://arxiv.org/abs/2211.16378
http://arxiv.org/abs/2211.16378
Publikováno v:
The Journal of chemical physics. 157(17)
We highlight the important roles the direct spin–orbit (DSO) coupling, the spin-vibronic (SV) coupling, and the dielectric constant of the medium play on the reverse intersystem crossing (RISC) mechanism of TXO-TPA and TXO-PhCz molecules. To unders
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ab1199d97c03819495e38e40bf07ab1
https://pubmed.ncbi.nlm.nih.gov/36347675
https://pubmed.ncbi.nlm.nih.gov/36347675
Publikováno v:
The Journal of Physical Chemistry Letters. 12:9768-9773
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © 2021 American Chemical Society after peer review and technical editing by the publisher. We de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49d8ea4d4a5ee688a7c517354d86e65a
https://doi.org/10.1021/acs.jpclett.1c02789
https://doi.org/10.1021/acs.jpclett.1c02789
Zero-point vibrational (ZPV) corrections to the nuclear spin–spin coupling constants have been calculated using four-component Dirac–Kohn–Sham DFT for H2X (where X = O, S, Se, Te, Po), XH3 (where X = N, P, As, Sb, Bi), and XH4 (where X = C, Si,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c50fcb6de0a42da986f25ca4b7290080
https://hdl.handle.net/10037/27671
https://hdl.handle.net/10037/27671