Zobrazeno 1 - 8
of 8
pro vyhledávání: '"James T, Pegg"'
Autor:
Andrew I. Cooper, Igor V. Sazanovich, Rong-Jia Wei, Qiang Zhu, Guo-Hong Ning, James T. Pegg, Marc A. Little, Michael Towrie, Peng Cui, Zhongfu Pang, Kim E. Jelfs
Publikováno v:
CHEM
Summary Host-guest complexation is an important supramolecular route to materials. Clear design rules have been developed for complexation in solution. This has proved more challenging for solid-state host-guest co-crystals because they often exhibit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4100d58bf47283e8ff8af42ce625941c
https://doi.org/10.1016/j.chempr.2021.09.016
https://doi.org/10.1016/j.chempr.2021.09.016
Publikováno v:
Physical Chemistry Chemical Physics. 23:4544-4554
An increased knowledge of the chemistry of PuO2 is imperative for the design of procedures to store, dispose, or make use of PuO2. In this work, point defect concentrations in PuO2 are determined by combining density functional theory (DFT) defect en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63e42e9df9eb70adb8226419034e3aa9
https://doi.org/10.1039/d0cp06497a
https://doi.org/10.1039/d0cp06497a
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(8)
An increased knowledge of the chemistry of PuO2 is imperative for the design of procedures to store, dispose, or make use of PuO2. In this work, point defect concentrations in PuO2 are determined by combining density functional theory (DFT) defect en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4fa3005666e065bc6093f723d67b8109
https://pubmed.ncbi.nlm.nih.gov/33599636
https://pubmed.ncbi.nlm.nih.gov/33599636
Publikováno v:
The Journal of Physical Chemistry C. 123:356-366
A noncollinear relativistic PBEsol + U study of low-index actinide dioxides (AnO2, An = U, Np, or Pu) surfaces has been conducted. The importance of magnetic vector reorientation relative to the plane of the surface is highlighted; this has often bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b8d241faff50e0de6bf9ea42894d9b1
https://doi.org/10.1021/acs.jpcc.8b07823
https://doi.org/10.1021/acs.jpcc.8b07823
Publikováno v:
The Journal of chemical physics. 150(13)
The corrosion and oxidation of actinide metals, leading to the formation of metal-oxide surface layers with the catalytic evolution of hydrogen, impacts the management of nuclear materials. Here, the interaction of hydrogen with actinide dioxide (AnO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7a89afe58f073ba47b3b9f83a4b502b
https://pubmed.ncbi.nlm.nih.gov/30954055
https://pubmed.ncbi.nlm.nih.gov/30954055
Autor:
James T. Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David O. Scanlon, Nora H. de Leeuw
The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a55b436407aa6d0d8da0e1fc4b5f7e3d
https://eprints.whiterose.ac.uk/157446/1/c8cp03581d.pdf
https://eprints.whiterose.ac.uk/157446/1/c8cp03581d.pdf
Autor:
James T, Pegg, Ashley E, Shields, Mark T, Storr, Andrew S, Wills, David O, Scanlon, Nora H, de Leeuw
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(2)
The magnetic structure of the actinide dioxides (AnO2) remains a field of intense research. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::1308696f75361f53a2e6a9fe57a41d05
https://pubmed.ncbi.nlm.nih.gov/30547167
https://pubmed.ncbi.nlm.nih.gov/30547167
Autor:
James T, Pegg, Ashley E, Shields, Mark T, Storr, Andrew S, Wills, David O, Scanlon, Nora H, de Leeuw
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(32)
A thorough understanding of the chemistry of PuO2 is critical to the design of next-generation nuclear fuels and the long-term storage of nuclear materials. Despite over 75 years of study, the ground-state magnetic structure of PuO2 remains a matter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3e068ebdb6a4f2513b094c472951090f
https://pubmed.ncbi.nlm.nih.gov/30067255
https://pubmed.ncbi.nlm.nih.gov/30067255