Zobrazeno 1 - 10
of 16
pro vyhledávání: '"James R. Asher"'
Publikováno v:
RSC Advances. 13:9413-9417
A reversible photoinduced intramolecular crankshaft-type rearrangement in a glycoconjugate proceeds simultaneously at both the –N–N and CH–C– bonds.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4916d278739582d55e54f0eb89bb8820
https://doi.org/10.1039/d3ra01678a
https://doi.org/10.1039/d3ra01678a
Publikováno v:
RSC Advances. 12:27442-27452
High-resolution NMR experiments revealed that differently substituted quinazolinone-based Schiff bases undergo anti to syn isomerisation on exposure to ultraviolet light in DMSO solution.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e44c85583b5a7192c6654bb66fe09881
https://doi.org/10.1039/d2ra04529j
https://doi.org/10.1039/d2ra04529j
Autor:
Olga L. Malkina, Florian Lemken, James R. Asher, Jean-Cyrille Hierso, Michael Bűhl, Vladimir G. Malkin
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(39)
A new approach to assessing the effect of the transmission of spin-polarization by π-orbitals (π-TSP) is presented. In order to switch off the π-TSP effect, we artificially average the α- and β-densities of the valence π-orbitals when calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::506cccb5f2ded6d2cd0a0a4539a470aa
https://pubmed.ncbi.nlm.nih.gov/36168793
https://pubmed.ncbi.nlm.nih.gov/36168793
Publikováno v:
RSC Advances. 10:5540-5550
EPR and NMR experiments on a quinazolinone-based Schiff's base in DMSO solution showed that irradiation with UV light (365 nm) leads to photochemically-induced isomerization from the anti- to the higher-energy syn-form around the –N–N linkage. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::69c91c0d2cd6a17cf5ee8c0aac8ecc22
https://doi.org/10.1039/c9ra10730d
https://doi.org/10.1039/c9ra10730d
Publikováno v:
Proceedings of 6th International Electronic Conference on Medicinal Chemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3fbcd55a17dc7470308b3a56bd962257
https://doi.org/10.3390/ecmc2020-07398
https://doi.org/10.3390/ecmc2020-07398
Publikováno v:
Chemical Physics Letters. 636:46-50
At the 4-component level of theory, the EPR g-tensor is a first-order property, i.e. each component of the g-tensor is an expectation value. This makes visualization of the g-tensor in terms of 3-dimensional real-space functions straightforward. Thes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d3182e7a1d42c4f4d2f84f9e3e6df163
https://doi.org/10.1016/j.cplett.2015.07.002
https://doi.org/10.1016/j.cplett.2015.07.002
Publikováno v:
The Journal of chemical physics. 145(17)
This manuscript describes new phenomena that currently are not taken into account in both experimental EPR spectra interpretations and quantum chemical calculations of EPR parameters. This article presents an argument, with evidence, against the comm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82cafd18f96a95fb5dd1601132da2425
https://pubmed.ncbi.nlm.nih.gov/27825217
https://pubmed.ncbi.nlm.nih.gov/27825217
Autor:
James R. Asher
Publikováno v:
International Journal of Quantum Chemistry. 118:e25683
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3173c986364fe3cf32446b174cb287f0
https://doi.org/10.1002/qua.25683
https://doi.org/10.1002/qua.25683
Autor:
James R. Asher, Martin Kaupp
Publikováno v:
Theoretical Chemistry Accounts. 119:477-487
Car-Parrinello molecular dynamics (CPMD) simulations have been performed on ubisemiquinone radical anion in aqueous solution. The different types of hydrogen bonding formed between the semiquinone and the solvent were studied in terms of frequency an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ddddb18c4b0105a50177c3ed280a3d29
https://doi.org/10.1007/s00214-007-0408-1
https://doi.org/10.1007/s00214-007-0408-1
Publikováno v:
Magnetic Resonance in Chemistry. 43:S237-S247
Car-Parrinello molecular dynamics simulations of benzoquinone and benzosemiquinone radical anion in both aqueous solution and the gas phase have been carried out at ambient conditions. Hydrogen bonding is considerably more extensive to the anionic th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86e71b272e41236fb94d61eda83d0091
https://doi.org/10.1002/mrc.1669
https://doi.org/10.1002/mrc.1669