Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Hazel Cox"'
Publikováno v:
Royal Society Open Science, Vol 10, Iss 3 (2023)
Here, we demonstrate that the radial distribution function can be mapped into a radial density–energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gr
Externí odkaz:
https://doaj.org/article/819d8ba046e146fd84135df4189c47e1
Publikováno v:
Royal Society Open Science, Vol 9, Iss 1 (2022)
We investigate the Colle–Salvetti (CS) formula, the basis of the Lee, Yang and Parr (LYP) correlation functional used in approximate density functional theory. The CS formula is reparametrized using high-accuracy Hartree–Fock (HF) wavefunctions t
Externí odkaz:
https://doaj.org/article/f315903b48ec44d1ad40d8133c1f930e
Publikováno v:
Royal Society Open Science, Vol 6, Iss 1 (2019)
This paper presents high-accuracy correlation energies, intracule densities and Coulomb hole(s) for the lithium cation, helium, hydride ion and the system with the critical nuclear charge, ZC, for binding two electrons. The fully correlated (FC) wave
Externí odkaz:
https://doaj.org/article/f2c9a714d6d544ada513e75e0b12fe9c
Publikováno v:
Atoms, Vol 9, Iss 1, p 13 (2021)
In this paper, we investigate the maximum number of electrons that can be bound to a system of nuclei modelled by Hartree-Fock theory. We consider both the Restricted and Unrestricted Hartree-Fock models. We are taking a non-existence approach (neces
Externí odkaz:
https://doaj.org/article/69fe1f3619cd4aa0b09d2a1e47656a67
Autor:
Gavin W. Roffe, Sarote Boonseng, Christine B. Baltus, Simon J. Coles, Iain J. Day, Rhiannon N. Jones, Neil J. Press, Mario Ruiz, Graham J. Tizzard, Hazel Cox, John Spencer
Publikováno v:
Royal Society Open Science, Vol 3, Iss 4 (2016)
The SCN ligand 2-{3-[(methylsulfanyl)methyl]phenyl}pyridine, 1, has been synthesized starting from an initial Suzuki–Miyaura (SM) coupling between 3-((hydroxymethyl)phenyl)boronic acid and 2-bromopyridine. The C–H activation of 1 with in situ for
Externí odkaz:
https://doaj.org/article/8b22492a7ea04ea1a78afacb05642174
Autor:
Sarote Boonseng, Gavin W. Roffe, Rhiannon N. Jones, Graham J. Tizzard, Simon J. Coles, John Spencer, Hazel Cox
Publikováno v:
Inorganics, Vol 4, Iss 3, p 25 (2016)
A library of unsymmetrical SCN pincer palladacycles, [ClPd{2-pyr-6-(RSCH2)C6H3}], R = Et, Pr, Ph, p-MePh, and p-MeOPh, pyr = pyridine, has been synthesized via C–H bond activation, and used, along with PCN and N’CN unsymmetrical pincer palladacyc
Externí odkaz:
https://doaj.org/article/e8048e389f564389b25214ed7d8384ed
Publikováno v:
Molecular Physics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb7dc51c81c5642d0a351791b9b7bf1d
https://doi.org/10.1080/00268976.2022.2146540
https://doi.org/10.1080/00268976.2022.2146540
This review brings together mathematical proofs and high-accuracy quantum chemical numerical calculations on the hydride ion, the anion of hydrogen. Our discussion is confined to Hartree–Fock theory and the nonrelativistic time-independent Schrodin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bd19fcf6a27ec988eca45a706565d63
http://sro.sussex.ac.uk/id/eprint/91236/1/hydride_Cox_Baskerville_Syrjanen_Melgaard.pdf
http://sro.sussex.ac.uk/id/eprint/91236/1/hydride_Cox_Baskerville_Syrjanen_Melgaard.pdf
Publikováno v:
Organic Chemistry Frontiers. 3:957-965
1-(3-(Pyridin-2-yl)phenyl)methanamine derivatives have been synthesized and underwent C–H bond activation to afford unsymmetrical NCN′ pincer palladacycles, which were characterised in the solid state. 2-Pyridinyl-phenol and -benzyl alcohols were
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c968b901338c1807074e0ba11f85e25
https://doi.org/10.1039/c6qo00198j
https://doi.org/10.1039/c6qo00198j
An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::740430702e305bc3bb6ef8bfef1b6f0b
http://sro.sussex.ac.uk/id/eprint/71839/5/HF_paper_revised_final.pdf
http://sro.sussex.ac.uk/id/eprint/71839/5/HF_paper_revised_final.pdf