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Verlag GmbH pseudopotential plane-wave code castep
Pseudopotential Plane Wave Code Castep, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/pseudopotential+plane-wave+code+castep/castep+code/pm25319757-117-21-6
Average 90 stars, based on 1 article reviews
pseudopotential plane-wave code castep - by Bioz Stars, 2026-10
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Article Title: First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy
Article Snippet: © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim phys. stat. sol. (b) 245, No. 6, 1152–1155 (2008) / DOI 10.1002/pssb.200743403 p s s basic solid state physics b st a tu s so li d i www.pss-b.comp h y si ca

Article Title: A motif for infinite metal atom wires.
Article Snippet: A new motif for infinite metal atom wires with tunable compositions and properties is developed based on the connection between metal paddlewheel and square planar complex moieties.. Two infinite Pd chain compounds, [Pd4(CO)4(OAc)4Pd(acac)2] 1 and [Pd4(CO)4(TFA)4Pd(acac)2] 2, and an infinite Pd Pt heterometallic chain compound, [Pd4(CO)4(OAc)4Pt(acac)2] 3, are identified by singlecrystal X-ray diffraction analysis.. In these new structures, the paddlewheel moiety is a Pd four-membered ring coordinated by bridging carboxylic ligands and m2 carbonyl ligands.

Article Title: A Motif for Infinite Metal Atom Wires
Article Snippet: A new motif for infinite metal atom wires with tunable compositions and properties is developed based on the connection between metal paddlewheel and square planar complex moieties.. Two infinite Pd chain compounds, [Pd4(CO)4(OAc)4Pd(acac)2] 1 and [Pd4(CO)4(TFA)4Pd(acac)2] 2, and an infinite Pd Pt heterometallic chain compound, [Pd4(CO)4(OAc)4Pt(acac)2] 3, are identified by singlecrystal X-ray diffraction analysis.. In these new structures, the paddlewheel moiety is a Pd four-membered ring coordinated by bridging carboxylic ligands and m2 carbonyl ligands.

Blocking Assay:

Article Title: Do the atoms at second layer block the path of vacancies in the bulk? - The DFT study of vacancies below the Mg (0001) surface
Article Snippet: The formation energy of monovacancy and binding energy of divacancy at and belowMg (0001) surface are examined by ab initio calculations based on the density-functional theory.. Appropriate dense of k-pointmesh and large supercell is used to obtain reasonable values.. During calculation, we find that higher formation energy is needed to form monovacancy at the second layer.

Software:

Article Title: Do the atoms at second layer block the path of vacancies in the bulk? - The DFT study of vacancies below the Mg (0001) surface
Article Snippet: The formation energy of monovacancy and binding energy of divacancy at and belowMg (0001) surface are examined by ab initio calculations based on the density-functional theory.. Appropriate dense of k-pointmesh and large supercell is used to obtain reasonable values.. During calculation, we find that higher formation energy is needed to form monovacancy at the second layer.

Functional Assay:

Article Title: Constructing Built-in Electric Field in Ultrathin Graphitic Carbon Nitride Nanosheets by N and O Codoping for Enhanced Photocatalytic Hydrogen Evolution Activity.
Article Snippet: Dr. B. Yan, Dr. C. Du, Prof. G. Yang State Key Laboratory of Optoelectronic Materials and Technologies Nanotechnology Research Center School of Materials Science and Engineering Sun Yat-sen University Guangzhou 510275, Guangdong, P. R. China E-mail: yanb27@mail2.sysu.edu.cn; stsygw@mail.sysu.edu.cn The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/smll.201905700.



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