Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Joshua W. Hollett"'
Autor:
Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100549- (2024)
In this study, trivalent metal complexes of the category: [M(L)(H2O)nCly] obtained from the interaction of metal3+ ion salts with organic N, N, O-Schiff base (HL) (where: HL = 4-{(Z)-((2-{(E)-((2-hydroxyphenyl)methylidene)amino}ethyl)imino)methyl}-2-
Externí odkaz:
https://doaj.org/article/3dcc1580d3464aeab16b93e020ca4518
Publikováno v:
ACS Omega, Vol 3, Iss 2, Pp 2417-2427 (2018)
Externí odkaz:
https://doaj.org/article/f8c2c732575a4a6793c9ab19557ab409
Molecular dynamics (MD) simulation was used to study the interactions of two immune proteins of HLA-Cw4-β2m-KIR2DL1 complex with small peptide QYDDAVYKL (nine amino acids) in an aqueous solution. This study aims to gain a detailed information about
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5302909b8d2a18a8310a1b6e56a90475
https://doi.org/10.1101/2021.12.20.473468
https://doi.org/10.1101/2021.12.20.473468
Publikováno v:
Structural Chemistry. 30:1353-1364
The reaction of the anti-Criegee intermediate (anti-CI) of β-pinene with prevalent atmospheric species has been investigated using quantum-chemical calculations. The calculations predict that the ozone addition to CI occurs with a Gibbs energy of ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de6097f2d4aa55f11b1583501b7588bd
https://doi.org/10.1007/s11224-019-1288-4
https://doi.org/10.1007/s11224-019-1288-4
Publikováno v:
Acta crystallographica. Section C, Structural chemistry. 77(Pt 7)
The solid-state structure of the new compound μ-oxido-bis[dichloridotris(tetrahydrofuran-κO)titanium(III)], [Ti2Cl4O(C4H8O)6], at 150 K has been determined. The crystal has monoclinic (C2/c) symmetry and the complex features C 2 symmetry about the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc9b0c26152774d4782c3078f1b7c2ba
https://pubmed.ncbi.nlm.nih.gov/34216444
https://pubmed.ncbi.nlm.nih.gov/34216444
Autor:
Joshua W. Hollett, Lucy G. Todd
Publikováno v:
The Journal of chemical physics. 154(7)
Three new measures of relative electron motion are introduced: equimomentum, antimomentum, and momentum-balance. The equimomentum is the probability that two electrons have the exact same momentum, whereas the antimomentum is the probability their mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::071d7e4a6f91e82354b41f01a5cc10fb
https://pubmed.ncbi.nlm.nih.gov/33607904
https://pubmed.ncbi.nlm.nih.gov/33607904
Publikováno v:
The Journal of Chemical Physics. 156:094102
The Δ natural orbital (ΔNO) two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate ΔNO 2-RDM is combined with an on-top density functional and a double-counting correction to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::584b231dc26e20696257fee2f8e2ea92
https://doi.org/10.1063/5.0073227
https://doi.org/10.1063/5.0073227
Publikováno v:
The Journal of chemical physics. 152(1)
The NO method for static correlation is combined with second-order Mller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from nite-temperatu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::235500551681b5120d565a8618a3bc51
https://pubmed.ncbi.nlm.nih.gov/31914756
https://pubmed.ncbi.nlm.nih.gov/31914756
Autor:
Joshua W. Hollett, Wen Li
Publikováno v:
The Journal of Physical Chemistry A. 121:8026-8031
The relative momentum of electron pairs in atoms and small molecules is examined through calculation of the p1 · p2 probability distribution. The likelihood of aligned or antialigned momenta between paired electrons is determined from the calculated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d29b5ddb37030c73f081e14900e2362c
https://doi.org/10.1021/acs.jpca.7b09439
https://doi.org/10.1021/acs.jpca.7b09439
Publikováno v:
Theoretical Chemistry Accounts. 138
The ozonolysis of sabinene has been computationally studied at multiple levels of theory. The reaction proceeds through the so-called Criegee mechanism via the formation of a primary ozonide with two different conformations that dissociate into non-i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c36112673c433781488375f46b193e35
https://doi.org/10.1007/s00214-019-2420-7
https://doi.org/10.1007/s00214-019-2420-7