Zobrazeno 1 - 10
of 136
pro vyhledávání: '"J M, Rogers"'
Autor:
D. T. Runia, M. Alesso, E. Birnbaum, A. C. Geljon, H. M. Keizer, J. Leonhardt-Balzer, O. Munnich, M. R. Niehoff, J. M. Rogers, S. Yli-Karjanmaa
Publikováno v:
The Studia Philonica Annual XXXIV, 2022 ISBN: 9781628374476
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b1f79bd8eb0137678c0ea650925c5c0
https://doi.org/10.2307/jj.809366.11
https://doi.org/10.2307/jj.809366.11
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(17)
A volume-constraint method is presented as a means to capture the influence of thermal expansion on the low-frequency vibrations in molecular crystals. In particular, the room-temperature terahertz absorption spectra of L-tartaric acid, α-lactose mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65493da4be1d7f34edbac4d8bf93c8d4
https://pubmed.ncbi.nlm.nih.gov/35441620
https://pubmed.ncbi.nlm.nih.gov/35441620
Publikováno v:
The Journal of Physical Chemistry A. 124:6104-6110
Computational chemistry at the G3(MP2)-RAD//M06-2X/6-31+G(d,p)//SMD level of theory was used to study the oxidation of a test set of methyl adducts of nitroxide radicals and methyl adducts of Blatter's radical, a Kuhn verdazyl and two oxo-verdazyls.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd3d36c39e2b3837d3e3149b168727db
https://doi.org/10.1021/acs.jpca.0c05169
https://doi.org/10.1021/acs.jpca.0c05169
Autor:
Michelle L. Coote, Fergus J. M. Rogers
Publikováno v:
The Journal of Physical Chemistry C. 123:20174-20180
The authors gratefully acknowledge Mr. Alfred K. K. Fung for suggesting that we investigate the Kuhn verdazyls. M.L.C. gratefully acknowledges a Georgina Sweet ARC Laureate Fellowship (FL170100041) and generous allocations of supercomputing time on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::861aaea77662bee083cacc5bdc2fb466
https://doi.org/10.1021/acs.jpcc.9b06288
https://doi.org/10.1021/acs.jpcc.9b06288
Autor:
Fergus J. M. Rogers, Michelle L. Coote
Publikováno v:
The Journal of Physical Chemistry C. 123:10306-10310
Computational chemistry was used to study the N–C bond dissociation Gibbs free energies (298 K, acetonitrile) for a test set of 54 triazine derivatives, comprising combinations of 6 triazinyl radic...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aed7c13313d739ba4d1a520d9a50b95e
https://doi.org/10.1021/acs.jpcc.9b02272
https://doi.org/10.1021/acs.jpcc.9b02272
Autor:
Simone Ciampi, Fei Wang, Michelle L. Coote, Guohua Jia, M. Chandramalika R. Peiris, Fergus J. M. Rogers, Jean-Pierre Veder, Jinyang Zhang, Nadim Darwish, Yan B. Vogel, J. Justin Gooding, Vinicius R. Gonçales
Publikováno v:
Journal of the American Chemical Society. 141:5863-5870
Electrically insulating objects gain a net electrical charge when brought in and out of contact. This phenomenon-triboelectricity-involves the flow of charged species, but conclusively establishing their nature has proven extremely difficult. Here, w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07359fca353b8f6782c8c503bf5f3ca8
https://doi.org/10.1021/jacs.9b00297
https://doi.org/10.1021/jacs.9b00297
Autor:
A. Boiché, M. Attali, D. T. Runia, Maren R. Niehoff, M. Alesso, S. Weisser, Albert C. Geljon, Jutta Leonhardt-Balzer, S. Yli-Karjaanmaa, H. M. Keizer, E. Birnbaum, J. M. Rogers
Publikováno v:
The Studia Philonica Annual XXXII, 2020
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5b641b6c350f6d61d0d07e7711dd70d9
https://doi.org/10.2307/j.ctv1fx4hff.18
https://doi.org/10.2307/j.ctv1fx4hff.18
Autor:
Nicholas S. Hill, Benjamin B. Noble, Alfred K. K. Fung, Fergus J. M. Rogers, Michelle L. Coote
Computational tools for modelling nitroxide radical chemistry are outlined and illustrated through a series of case studies. Different types of application raise different problems. Herein we outline and assess the computational methods available for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::510086004a74da314fe8a478c0616e8a
https://doi.org/10.1039/9781788019651-00213
https://doi.org/10.1039/9781788019651-00213
Publikováno v:
Organicbiomolecular chemistry. 18(41)
Benzo[e][1,2,4]triazinyl, or Blatter radicals, are stable free radicals, first reported by Blatter in 1968. In contrast to their nitroxide counterparts, their properties can be modified more widely and more easily through simple substitution changes.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a096b99977cf9afec44a16b27702a0e
https://pubmed.ncbi.nlm.nih.gov/33001120
https://pubmed.ncbi.nlm.nih.gov/33001120
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(20)
Here, we investigate the development and relaxation of static charges on the surface of plastic materials that are first brought in contact, and then macroscopically separated. Experimentalists dealing with the static electrification of insulators ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf579489e594abe396adc4d892ab46c4
https://pubmed.ncbi.nlm.nih.gov/32406440
https://pubmed.ncbi.nlm.nih.gov/32406440