Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Justin J. Finnerty"'
Autor:
Bob Eisenberg, Paolo Carloni, Jens Dreyer, Paul Strodel, Justin J. Finnerty, Emiliano Ippoliti
Publikováno v:
The Journal of Physical Chemistry B. 117:13534-13542
Using the X-ray structure of a recently discovered bacterial protein, the N-acetylneuraminic acid-inducible channel (NanC), we investigate computationally K(+) and Cl(-) ions' permeation. We identify ion permeation pathways that are likely to be popu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::622baff1137b03781520d2e1744445fd
https://doi.org/10.1021/jp4081838
https://doi.org/10.1021/jp4081838
Publikováno v:
Journal of Physical Organic Chemistry. 21:954-962
A systematic investigation of the hyperpolarisabilities of substituted p-poly-phenylenes is presented using different quantum mechanical approaches, including density functional theory and Moller–Plesset (MP2) methods. A medium-sized basis set Hart
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c55e4f56d2e17c2233056dd29a2c8e19
https://doi.org/10.1002/poc.1405
https://doi.org/10.1002/poc.1405
Publikováno v:
Journal of chemical theory and computation. 9(1)
The simplified coarse grained models of selectivity of Nonner and co-workers predict ion selectivity for a variety of different ion channels. The model includes the charged atoms of the channel's charged residues and permeant ions. However its MC imp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f719fb95ef061fd6c47366437e32ac77
https://pubmed.ncbi.nlm.nih.gov/26589069
https://pubmed.ncbi.nlm.nih.gov/26589069
Autor:
Justin J. Finnerty, Curt Wentrup
Publikováno v:
The Journal of Organic Chemistry. 70:9735-9739
[reaction: see text] Calculations of the activation barrier for the 1,3-shifts of substituents X in alpha-imidoylketenes 1 (HN=C(X)-CH=C=O), which interconverts them with alpha-oxoketenimines 3 (HN=C=CH-C(X)=O) via a four-membered cyclic transition s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26ed601c464ad5ec94238d23b43e4c20
https://doi.org/10.1021/jo051389h
https://doi.org/10.1021/jo051389h
Publikováno v:
The Journal of Physical Chemistry B. 106:10935-10943
Adsorption of one nondissociating and four dissociating aromatic compounds onto three untreated activated carbons from dilute aqueous solutions were investigated. All adsorption experiments were preformed in pH-controlled solutions. The experimental
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b8fae2141c1abe28d6581d7f64d60da
https://doi.org/10.1021/jp025522a
https://doi.org/10.1021/jp025522a
A Comparative Study of Carbon Gasification with O2 and CO2 by Density Functional Theory Calculations
Publikováno v:
Energy & Fuels. 16:1359-1368
A comparative study of carbon gasification with O-2 and CO2 was conducted by using density functional theory calculations. It was found that the activation energy and the number of active sites in carbon gasification reactions are significantly affec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c31b9106839479f985d6a0f5706ad1d7
https://doi.org/10.1021/ef0200020
https://doi.org/10.1021/ef0200020
Publikováno v:
Langmuir. 18:6193-6200
Adsorption of model aromatic compounds onto two untreated activated carbons with similar physical and chemical properties is investigated. The solution pH of all experiments was lowered so that all solutes were in their molecular forms. It is shown t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0b0f8653b5c18fcd4aafc759c531f6f
https://doi.org/10.1021/la025541b
https://doi.org/10.1021/la025541b
Publikováno v:
Energy & Fuels. 16:847-854
Carbon gasification with steam to produce H2 and CO is an important reaction widely used in industry for hydrogen generation. Although the literature is vast, the mechanism for the formation of H2 is still unclear. In particular, little has been done
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f40feeb2284b6de40de322029f5db40d
https://doi.org/10.1021/ef010267z
https://doi.org/10.1021/ef010267z
Publikováno v:
The Journal of Organic Chemistry. 67:1084-1092
C,C-dicyanoketenimines 10a-c were generated by flash vacuum thermolysis of ketene N,S-acetals 9a-c or by thermal or photochemical decomposition of alpha-azido-beta-cyanocinnamonitrile 11. In the latter reaction, 3,3-dicyano-2-phenyl-1-azirine 12 is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff3978d5d5d2b96c6dd36c5ad0b96e9b
https://doi.org/10.1021/jo010398x
https://doi.org/10.1021/jo010398x
Publikováno v:
The Journal of Physical Chemistry B. 105:821-830
Previous experimental studies showed that the presence of O-2 greatly enhances NO-carbon reaction while it depresses N2O-carbon reaction on carbon surfaces. A popular explanation for the rate increase is that the addition of O-2 results in a large nu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0880f51dca8793f1b075aaaf95ed2afa
https://doi.org/10.1021/jp003036m
https://doi.org/10.1021/jp003036m