Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Elvira R. Sayfutyarova"'
Autor:
Brian Koronkiewicz, Elvira R. Sayfutyarova, Scott C. Coste, Brandon Q. Mercado, Sharon Hammes-Schiffer, James M. Mayer
Publikováno v:
J Org Chem
Our recent experimental and theoretical investigations have shown that fluorene C─H bonds can be activated through a mechanism in which the proton and electron are transferred from the C─H bond to a separate base and oxidant in a concerted, eleme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56ac5e53e84043a06b43ae7d0d3ee9e8
https://pubmed.ncbi.nlm.nih.gov/35113555
https://pubmed.ncbi.nlm.nih.gov/35113555
Publikováno v:
J Am Chem Soc
Inverted region behavior for concerted proton-coupled electron transfer (PCET) was recently demonstrated for biomimetic anthracene–phenol–pyridine molecular triads. Photoexcitation of the anthracene to a locally excited state (LES) is followed by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d6da078ac18464d8ba4faf6a5695b54
https://doi.org/10.1021/jacs.9b11425
https://doi.org/10.1021/jacs.9b11425
Publikováno v:
J Am Chem Soc
Ribonucleotide reductase (RNR) is an essential enzyme in DNA synthesis for all living organisms. It reduces ribonucleotides to the corresponding deoxyribonucleotides by a reversible radical transfer mechanism. The active form of E. coli Ia RNR is com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe358c70cdb8a842b4fafef833574580
https://europepmc.org/articles/PMC8500205/
https://europepmc.org/articles/PMC8500205/
Publikováno v:
The journal of physical chemistry letters. 11(17)
Photoinduced proton-coupled electron transfer (PCET) in anthracene-phenol-pyridine triads exhibits inverted region behavior, where the more thermodynamically favorable process is slower. The long-lived transient charge-separated state (CSS) associate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e212e567dcb0b63a17403fb6d31af166
https://pubmed.ncbi.nlm.nih.gov/32787327
https://pubmed.ncbi.nlm.nih.gov/32787327
Publikováno v:
Journal of the American Chemical Society. 140:15641-15645
Developing new strategies to activate and cleave C-H bonds is important for a broad range of applications. Recently a new approach for C-H bond activation using multi-site concerted proton-coupled electron transfer (PCET) involving intermolecular ele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98ec2f390b3ea9edc73f65aba65f4919
https://doi.org/10.1021/jacs.8b10461
https://doi.org/10.1021/jacs.8b10461
Publikováno v:
J Am Chem Soc
Recently the selective C–H bond cleavage under mild conditions with weak oxidants was reported for fluorenyl-benzoates. This mechanism is based on multi-site concerted proton-coupled electron transfer (PCET) involving intermolecular electron transf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c41f61a2d2dc80cb76cdaa1865cd0ad6
https://pubmed.ncbi.nlm.nih.gov/31464122
https://pubmed.ncbi.nlm.nih.gov/31464122
Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
Molecules with conjugated π systems often feature strong electron correlation and therefore require multireference methods for a reliable computational description. A key prerequisite for the successful application of such methods is the choice of a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5dc49c6ea41a68bfc3d1be94412062fe
https://europepmc.org/articles/PMC6526033/
https://europepmc.org/articles/PMC6526033/
Publikováno v:
The journal of physical chemistry. B. 123(2)
Photoreceptor proteins control vital cellular responses to light. The photocycle of the Slr1694 blue light using flavin photoreceptor is initiated by photoexcitation to a locally excited state within the flavin, followed by electron transfer from Tyr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b55a018e6fa8807f1cb78a4f1c316e14
https://pubmed.ncbi.nlm.nih.gov/30566360
https://pubmed.ncbi.nlm.nih.gov/30566360
We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance (EPR) $g$-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute $g$-tensors for the \ce{TiF3} and \ce{
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10c46298d29b7a01dd5c23c931ab4cbb
http://arxiv.org/abs/1711.07195
http://arxiv.org/abs/1711.07195
We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7df52f8798d904c6f9c6773dad412bd8
https://resolver.caltech.edu/CaltechAUTHORS:20170127-170857570
https://resolver.caltech.edu/CaltechAUTHORS:20170127-170857570