Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Hai-Chen Wang"'
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-9 (2023)
Abstract Garnets have found important applications in modern technologies including magnetorestriction, spintronics, lithium batteries, etc. The overwhelming majority of experimentally known garnets are oxides, while explorations (experimental or the
Externí odkaz:
https://doaj.org/article/2746769ed8d240a19f9c763a07cde05a
Publikováno v:
Machine Learning: Science and Technology, Vol 5, Iss 4, p 045019 (2024)
One of the major challenges in the development of universal machine learning interatomic potentials is accurately reproducing phonon properties. This issue appears to arise from the limitations of available datasets rather than the models themselves.
Externí odkaz:
https://doaj.org/article/cf7cfbc039d447e181062cefe9c582ac
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-10 (2022)
Abstract In this work, we present a large-scale study of gap deformation potentials based on density-functional theory calculations for over 5000 semiconductors. As expected, in most cases the band gap decreases for increasing volume with deformation
Externí odkaz:
https://doaj.org/article/f0dff6871b6a4239adc299726faadf67
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-8 (2022)
Measurement(s) optimized geometry (PBESol) • total energy (PBESol, Scan) • bandgap (PBESol, Scan) Technology Type(s) Density functional theory (VASP) Factor Type(s) Exchange correlation functional • Crystal structure
Externí odkaz:
https://doaj.org/article/feb65a44dab642fcb51a19533f5e4485
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
Abstract We propose an efficient high-throughput scheme for the discovery of stable crystalline phases. Our approach is based on the transmutation of known compounds, through the substitution of atoms in the crystal structure with chemically similar
Externí odkaz:
https://doaj.org/article/f5b879cf046249a68b43d3dce63a79a8
Autor:
Jun Li, Ting Yu, Yi Luo, Jing-Yi Peng, Yu-Jia Li, Xiao-Yan Tao, Yong-Mei Hu, Hai-Chen Wang, Ming-Xiang Zou
Publikováno v:
BMC Microbiology, Vol 20, Iss 1, Pp 1-8 (2020)
Abstract Background Acinetobacter baumannii has traditionally been considered an opportunistic pathogen with low virulence. In this study, we characterized the carbapenem-resistant hypervirulent A. baumannii (CR-hvAB) stains isolated from our hospita
Externí odkaz:
https://doaj.org/article/41d41b1a42d4404d8fa19cde5cb8a730
Publikováno v:
BMC Microbiology, Vol 19, Iss 1, Pp 1-10 (2019)
Abstract Background The molecular characterization of carbapenem-resistant hypervirulent Klebsiella pneumoniae (CR-hvKP) isolates is not well studied. Our goal was to investigate the molecular epidemiology of CR-hvKP strains that were isolated from a
Externí odkaz:
https://doaj.org/article/6594bed5526b4324a696e8f70b33ed14
Publikováno v:
Chinese Medical Journal, Vol 132, Iss 10, Pp 1166-1172 (2019)
Abstract. Background. Carbapenem-resistant Acinetobacter baumannii (CRAB) have been a challenging concern of health-care associated infections. The aim of the current study was to investigate the molecular epidemiology and clonal dissemination of CRA
Externí odkaz:
https://doaj.org/article/4b6d132455034e1b86601ac68fcbbe0f
Publikováno v:
Chinese Medical Journal, Vol 129, Iss 17, Pp 2033-2039 (2016)
Background: Klebsiella pneumoniae carbapenemase (KPC)-producing K. pneumoniae bacteria, which cause serious disease outbreaks worldwide, was rarely detected in Xiangya Hospital, prior to an outbreak that occurred from August 4, 2014, to March 17, 201
Externí odkaz:
https://doaj.org/article/6acea79306a24c9696918c02f466fcfa
Publikováno v:
Journal of Magnesium and Alloys, Vol 2, Iss 2, Pp 165-174 (2014)
Theoretical study of structural stability and elastic properties of α- and β-MgPd3 intermetallic compounds as well as their hydrides have been carried out based on density functional theory. The results indicate α-MgPd3 is more stable than β phas
Externí odkaz:
https://doaj.org/article/776a301e72e44cca9ee0219fecdc2d94