Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Guang-Rui Qian"'
Autor:
Saeed Rahmanian Koshkaki, Zahed Allahyari, Artem R. Oganov, Vladimir L. Solozhenko, Ilya B. Polovov, Alexander. S. Belozerov, Andrey A. Katanin, Vladimir I. Anisimov, Evgeny V. Tikhonov, Guang-Rui Qian, Konstantin V. Maksimtsev, Andrey S. Mukhamadeev, Andrey V. Chukin, Aleksandr V. Korolev, Nikolay V. Mushnikov, Hao Li
Publikováno v:
The Journal of Chemical Physics. 157:124704
The discovery of new magnetic materials is a big challenge in the field of modern materials science. We report the development of a new extension of the evolutionary algorithm USPEX, enabling the search for half-metals (materials that are metallic on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::734ebbea8eaa03a10c0f1f99126928c2
https://doi.org/10.1063/5.0113745
https://doi.org/10.1063/5.0113745
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(48)
Using evolutionary structure prediction and ab initio thermodynamics, we determine stable compositions and structures of small CemOn and FemOn clusters at realistic temperatures and oxygen pressures. We use second energy differences as the criterion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::727e246a22e2bc14d485ef2693ae14b3
https://pubmed.ncbi.nlm.nih.gov/30601500
https://pubmed.ncbi.nlm.nih.gov/30601500
Autor:
M. Mahdi Davari Esfahani, Shengnan Wang, Xiao Dong, Guang-Rui Qian, Artem R. Oganov, Qiang Zhu, Huafeng Dong
Publikováno v:
Physical Chemistry Chemical Physics. 18:1859-1863
We explored the B-C-O system at pressures in the range 0-50 GPa by ab initio variable-composition evolutionary simulations in the hope of discovering new stable superhard materials. A new tetragonal thermodynamically stable phase B4CO4, space group I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ffbe06304215a46d355bc366da9d7ca
https://doi.org/10.1039/c5cp05367f
https://doi.org/10.1039/c5cp05367f
Autor:
Guang-Rui Qian1 iqianguangrui@gmail.com, Lyakhov, Andriy O.1, Qiang Zhu1, Oganov, Artem R.2,3,4, Xiao Dong1,5
Publikováno v:
Scientific Reports. 7/11/2014, p1-5. 5p.
Publikováno v:
Li, B; Qian, G; Oganov, AR; Boulfelfel, SE; & Faller, R. (2017). Mechanism of the fcc-to-hcp phase transformation in solid Ar. Journal of Chemical Physics, 146(21). doi: 10.1063/1.4983167. UC Davis: Retrieved from: http://www.escholarship.org/uc/item/82p1w7mm
The Journal of chemical physics, vol 146, iss 21
The Journal of chemical physics, vol 146, iss 21
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulation. The phase transition pathways collected during the sampling for an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0dea4f857c9c04b94457dcb95f938e7
http://www.escholarship.org/uc/item/82p1w7mm
http://www.escholarship.org/uc/item/82p1w7mm
Publikováno v:
Physical Chemistry Chemical Physics. 21:1623-1623
Correction for ‘The stability and unexpected chemistry of oxide clusters’ by Xiaohu Yu et al., Phys. Chem. Chem. Phys., 2018, 20, 30437–30444.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e58e17fe3d10d9bd7ad28a9bc472617
https://doi.org/10.1039/c8cp91942a
https://doi.org/10.1039/c8cp91942a
Publikováno v:
Computer Physics Communications. 184:2111-2118
a b s t r a c t The nudged elastic band (NEB) method, as a popular technique for studying reaction paths due to its efficiency, has not been extensively used in solid state physics because of the need to deal with the variation of the unit cell durin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4654dcfd8ce271dff4979ae53366b1c
https://doi.org/10.1016/j.cpc.2013.04.004
https://doi.org/10.1016/j.cpc.2013.04.004
Autor:
Zuzana Konôpková, Gabriele Saleh, Carlo Gatti, Volker L. Deringer, Guang-Rui Qian, Alexander I. Boldyrev, Xiang-Feng Zhou, Elissaios Stavrou, Qiang Zhu, Richard Dronskowski, Xiao Dong, Hui-Tian Wang, Artem R. Oganov, Ivan A. Popov, Alexander F. Goncharov, Vitali B. Prakapenka, Sergey S. Lobanov
Publikováno v:
Nature Chemistry
Nature chemistry
9 (2017): 440–445. doi:10.1038/NCHEM.2716
info:cnr-pdr/source/autori:Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; Stavrou, Elissaios; Lobanov, Sergey; Saleh, Gabriele; Qian, Guang-Rui; Zhu, Qiang; Gatti, Carlo; Deringer, Volker L.; Dronskowski, Richard; Zhou, Xiang-Feng; Prakapenka, Vitali B.; Konopkova, Zuzana; Popov, Ivan A.; Boldyrev, Alexander I.; Wang, Hui-Tian/titolo:A stable compound of helium and sodium at high pressure/doi:10.1038%2FNCHEM.2716/rivista:Nature chemistry (Print)/anno:2017/pagina_da:440/pagina_a:445/intervallo_pagine:440–445/volume:9
Nature chemistry
9 (2017): 440–445. doi:10.1038/NCHEM.2716
info:cnr-pdr/source/autori:Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; Stavrou, Elissaios; Lobanov, Sergey; Saleh, Gabriele; Qian, Guang-Rui; Zhu, Qiang; Gatti, Carlo; Deringer, Volker L.; Dronskowski, Richard; Zhou, Xiang-Feng; Prakapenka, Vitali B.; Konopkova, Zuzana; Popov, Ivan A.; Boldyrev, Alexander I.; Wang, Hui-Tian/titolo:A stable compound of helium and sodium at high pressure/doi:10.1038%2FNCHEM.2716/rivista:Nature chemistry (Print)/anno:2017/pagina_da:440/pagina_a:445/intervallo_pagine:440–445/volume:9
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c48381139cba643ac6c6e5be91b96b3
https://pubmed.ncbi.nlm.nih.gov/28430195
https://pubmed.ncbi.nlm.nih.gov/28430195
Publikováno v:
Scientific Reports
Nitrogen hydrides, e.g., ammonia (NH3), hydrazine (N2H4) and hydrazoic acid (HN3), are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and because of the hop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e20201dadc19202064be84923f24c70
https://doi.org/10.1038/srep25947
https://doi.org/10.1038/srep25947
Autor:
Artem R. Oganov, Peter W. Stephens, H. A. Naveen Dharmagunawardhane, Alexandra Sinclair, John B. Parise, Guang-Rui Qian, William R. Woerner
Publikováno v:
ChemInform. 47
The application of pressure in solid-state synthesis provides a route for the creation of new and exciting materials. However, the onerous nature of high-pressure techniques limits their utility in materials discovery. The systematic search for novel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9de06cb1ebc4aad6a016ce45dfe9d24e
https://doi.org/10.1002/chin.201623015
https://doi.org/10.1002/chin.201623015