Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Shi-Bing Chu"'
Autor:
Henry Martin, Francesco Cappelluti, Shi-Bing Chu, Leonardo Guidoni, Alberto Giacomo Orellana, Daniele Bovi
Publikováno v:
Journal of chemical theory and computation. 13(10)
Multicenter transition metal complexes are the key moieties of many processes in chemistry, biochemistry, and materials science such as in the active sites of enzymes, molecular catalysts, and biological electron carriers. Their electronic structure,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bdf221732bfba9ae801829a36afdd6c7
https://pubmed.ncbi.nlm.nih.gov/28763210
https://pubmed.ncbi.nlm.nih.gov/28763210
Publikováno v:
Journal of chemical theory and computation (Online) 12 (2016): 5803–5810. doi:10.1021/acs.jctc.6b00632
info:cnr-pdr/source/autori:Chu S.; Coccia E.; Barborini M.; Guidoni L./titolo:Role of Electron Correlation along the Water Splitting Reaction/doi:10.1021%2Facs.jctc.6b00632/rivista:Journal of chemical theory and computation (Online)/anno:2016/pagina_da:5803/pagina_a:5810/intervallo_pagine:5803–5810/volume:12
Europe PubMed Central
info:cnr-pdr/source/autori:Chu S.; Coccia E.; Barborini M.; Guidoni L./titolo:Role of Electron Correlation along the Water Splitting Reaction/doi:10.1021%2Facs.jctc.6b00632/rivista:Journal of chemical theory and computation (Online)/anno:2016/pagina_da:5803/pagina_a:5810/intervallo_pagine:5803–5810/volume:12
Europe PubMed Central
Electron correlation plays a crucial role in the energetics of reactions catalyzed by transition metal complexes, such as water splitting. In the present work we exploit the performance of various methods to describe the thermodynamics of a simple bu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7083c54fd29de92c68234fdd474c00a9
http://www.scopus.com/inward/record.url?eid=2-s2.0-85005950190&partnerID=q2rCbXpz
http://www.scopus.com/inward/record.url?eid=2-s2.0-85005950190&partnerID=q2rCbXpz
Publikováno v:
International Journal of Hydrogen Energy. 36:12324-12328
We propose a system that has the potential to be a good candidate for hydrogen storage, in which multiple hydrogen molecules can be adsorbed in the ground state around an impurity in graphene at a certain optimal ILD (interlayer distance). Our first-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2970e1e102bfec46b80ea6a4906e43a
https://doi.org/10.1016/j.ijhydene.2011.07.015
https://doi.org/10.1016/j.ijhydene.2011.07.015
Publikováno v:
Journal of Magnetism and Magnetic Materials. 323:2295-2299
We investigate the electronic structures and magnetic properties of Mn 2 ZnMg compound with Hg 2 CuTi-type structure using first-principles full-potential local orbital minimum basis calculations. Based on the analysis on the electronic structures, i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d00a96f5ebfa51b4aed7dc955f38576
https://doi.org/10.1016/j.jmmm.2011.04.009
https://doi.org/10.1016/j.jmmm.2011.04.009
Publikováno v:
International Journal of Hydrogen Energy. 36:8388-8391
An isolated cluster method has been implemented to avoid the finite size error in Quantum Monte Carlo (QMC). With this method, the dissociation energy of solid can be obtained by extrapolating several finite size clusters into infinite. As an example
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::494c3f5c28401988889e391b590905ec
https://doi.org/10.1016/j.ijhydene.2011.04.093
https://doi.org/10.1016/j.ijhydene.2011.04.093
Publikováno v:
Physica B: Condensed Matter. 406:1139-1142
Using a state-of-the-art full-potential electronic structure method within the generalized gradient approximation (GGA), we study the electronic structure and magnetic properties of the Mn 2 CuSi full-Heusler alloy. Calculations show that CuHg 2 Ti-t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a239cd10dc9e02c3311891a7738f3b0
https://doi.org/10.1016/j.physb.2010.12.067
https://doi.org/10.1016/j.physb.2010.12.067
Publikováno v:
Journal of Magnetism and Magnetic Materials. 323:185-188
In the paper Ab initio electronic structure calculations are applied to study the electronic structure and magnetism properties of a new Mn-based Heusler alloy Mn 2 CuMg. We take into account both possible L 2 1 structures (CuHg 2 Ti and AlCu 2 Mn ty
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d5d39703b1495df86ddd09bb32e265a
https://doi.org/10.1016/j.jmmm.2010.09.001
https://doi.org/10.1016/j.jmmm.2010.09.001
Publikováno v:
Computational Materials Science. 50:1175-1178
Electronic structure calculations from first-principles are employed to design half-metallic ferrimagnets susceptible of finding applications in spintronics. The electronic structure and magnetism properties of a new Mn-based Heusler alloy Mn2CuSb ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e0506e6f757d21081a64e82d97f52f5
https://doi.org/10.1016/j.commatsci.2010.11.017
https://doi.org/10.1016/j.commatsci.2010.11.017
Publikováno v:
Journal of Magnetism and Magnetic Materials. 322:3204-3207
We study magnetism properties and the electronic structure of a new Mn-based Heusler alloys Mn2CuGe using ab initio electronic structure calculations. We take into account both possible L 21 structures (CuHg2Ti and AlCu2Mn types). The CuHg2Ti-type st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4208a6e552a912255464d18e3dfadb2
https://doi.org/10.1016/j.jmmm.2010.05.063
https://doi.org/10.1016/j.jmmm.2010.05.063
Autor:
Chenlei Du, Xian-Ru Hu, Shi-Bing Chu, Jian-Bo Deng, Yuan Ping Feng, Yunchuan Dai, Leibo Hu, Xuebin Wu
Publikováno v:
International Journal of Hydrogen Energy. 35:1280-1284
Based on first-principles plane-wave calculations, we explored the method with the ethylene molecules and Ti, Li atoms intercalated into the graphite to open space for the physisorption of hydrogen. And our simulation indicated that the interlayer di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7fffc71c262e87648fb82ccbb1bc1bf
https://doi.org/10.1016/j.ijhydene.2009.11.086
https://doi.org/10.1016/j.ijhydene.2009.11.086