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Book ; Online: First-principles Prediction of Potential Candidate Materials MCu$_3$X$_4$ (M = V, Nb, Ta; X = S, Se, Te) for Neuromorphic Computing

Zhai, Baoxing / Cheng, Ruiqing / Wang, Tianxing / Liu, Li / Yin, Lei / Wen, Yao / Wang, Hao / Chang, Sheng / He, Jun

2023

Abstract: ... Here, we predict a class of potential candidate materials, MCu$_3$X$_4$ (M = V, Nb, Ta; X = S, Se, Te ...

Abstract	Inspired by the neuro-synaptic frameworks in the human brain, neuromorphic computing is expected to overcome the bottleneck of traditional von-Neumann architecture and be used in artificial intelligence. Here, we predict a class of potential candidate materials, MCu$_3$X$_4$ (M = V, Nb, Ta; X = S, Se, Te), for neuromorphic computing applications through first-principles calculations based on density functional theory. We find that when MCu$_3$X$_4$ are inserted with Li atom, the systems would transform from semiconductors to metals due to the considerable electron filling [~0.8 electrons per formula unit (f.u.)] and still maintain well structural stability. Meanwhile, the inserted Li atom also has a low diffusion barrier (~0.6 eV/f.u.), which ensures the feasibility to control the insertion/extraction of Li by gate voltage. These results establish that the system can achieve the reversible switching between two stable memory states, i.e., high/low resistance state, indicating that it could potentially be used to design synaptic transistor to enable neuromorphic computing. Our work provides inspiration for advancing the search of candidate materials related to neuromorphic computing from the perspective of theoretical calculations. Comment: 28+8 pages, 18 figures
Keywords	Condensed Matter - Materials Science
Subject code	541
Publishing date	2023-04-28
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: The magnetism of 1T-MX2 (M = Zr, Hf; X = S, Se) monolayers by hole doping

Xiang, Hui / Xu, Bo / Zhao, Weiqian / Xia, Yidong / Yin, Jiang / Zhang, Xiaofei / Liu, Zhiguo

RSC advances. 2019 May 02, v. 9, no. 24

2019

Abstract: The magnetism of hole doped 1T-MX2 (M = Zr, Hf; X = S, Se) monolayers is systematically studied ... MX2 (M = Zr, Hf; X = S, Se) monolayers has great potential for developing spintronic devices ...

Abstract	The magnetism of hole doped 1T-MX2 (M = Zr, Hf; X = S, Se) monolayers is systematically studied by using first principles density functional calculations. The pristine 1T-MX2 monolayers are semiconductors with nonmagnetic ground states, which can be transformed to ferromagnetic states by the approach of hole doping. For the unstrained monolayers, the spontaneous magnetization appears once above the critical hole density (1014 cm−2), where the p orbital of S or Se atoms contributes the most of the magnetic moment. As the tensile strains exceed 4%, the magnetic moments per hole of ZrS2 and HfS2 monolayers increase sharply to a saturated value with increasing hole density, implying obvious advantages over the unstrained monolayers. The phonon dispersion calculations for the strained ZrS2 and HfS2 monolayers indicate that they can keep the dynamical stability by hole doping. Furthermore, we propose that the fluorine atom modified ZrS2 monolayer could obtain stable ferromagnetism. The magnetism in hole doped 1T-MX2 (M = Zr, Hf; X = S, Se) monolayers has great potential for developing spintronic devices with desirable applications.
Keywords	ferromagnetism ; fluorine ; selenium ; semiconductors ; sulfides ; sulfur ; tensile strength ; zirconium
Language	English
Dates of publication	2019-0502
Size	p. 13561-13566.
Publishing place	The Royal Society of Chemistry
Document type	Article
ISSN	2046-2069
DOI	10.1039/c9ra01218d
Database	NAL-Catalogue (AGRICOLA)

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Article: Tunable electronic structures in MPX3 (M = Zn, Cd; X = S, Se) monolayers by strain engineering

Xiang, Hui / Xu, Bo / Xia, Yidong / Yin, Jiang / Liu, Zhiguo

RSC advances. 2016 Sept. 20, v. 6, no. 92

2016

Abstract: ... on electronic structures of MPX3 (M = Zn, Cd; X = S, Se) monolayers. An indirect–direct band gap transition ... are perfect substitutes for the unachievable two-dimensional MX (M = Zn, Cd; X = S, Se), due ...

Abstract	By density functional theory calculations, we systematically investigate the strain effect on electronic structures of MPX3 (M = Zn, Cd; X = S, Se) monolayers. An indirect–direct band gap transition occurs under compressive strains in ZnPS3, ZnPSe3, and CdPSe3, but CdPS3 always remains in an indirect band gap phase. The band gaps of MPX3 monolayers increase firstly and then decrease under compressive strain, while they only decrease in the case of tensile strain. In addition, we find that MPX3 monolayers are perfect substitutes for the unachievable two-dimensional MX (M = Zn, Cd; X = S, Se), due to their quite comparable electronic structures, such as their band gaps and effective masses. This indicates that MPX3 monolayers should be promising candidates in optoelectronic applications for tunable electronic structures by strain engineering.
Keywords	cadmium ; compression strength ; density functional theory ; selenium ; semiconductors ; sulfur ; tensile strength ; zinc
Language	English
Dates of publication	2016-0920
Size	p. 89901-89906.
Publishing place	The Royal Society of Chemistry
Document type	Article
ISSN	2046-2069
DOI	10.1039/c6ra14101c
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Article ; Online: Five new chalcohalides, Ba3GaS4X (X = Cl, Br), Ba3MSe4Cl (M = Ga, In), and Ba7In2Se6F8: syntheses, crystal structures, and optical properties.

Feng, Kai / Yin, Wenlong / Lin, Zuohong / Yao, Jiyong / Wu, Yicheng

Inorganic chemistry

2013 Volume 52, Issue 19, Page(s) 11503–11508

Abstract: Five new chalcohalides, Ba3GaS4X (X = Cl, Br), Ba3MSe4Cl (M = Ga, In), and Ba7In2Se6F8, have been ... different interesting structure types. Ba3GaQ4X (Q = S, X = Cl, Br; Q = Se, X = Cl) contain zigzag BaX ... are only connected to alkaline-earth metal through strong ionic bonding, while the M (M = Ga ...

Abstract	Five new chalcohalides, Ba3GaS4X (X = Cl, Br), Ba3MSe4Cl (M = Ga, In), and Ba7In2Se6F8, have been synthesized by conventional high-temperature solid-state method. These compounds crystallize in three different interesting structure types. Ba3GaQ4X (Q = S, X = Cl, Br; Q = Se, X = Cl) contain zigzag BaX pseudolayers and isolated GaQ4 tetrahedra, while Ba3InSe4Cl possesses one Ba-In-Se pseudolayer and one Ba-Cl pseudolayer, which are stacked alternately along the c-direction. Ba7In2Se6F8 is comprised of one-dimensional 1∞[InSe3]3- chains and unique [Ba7F8]6+ chains. In all those mixed anion compounds, the halide anions are only connected to alkaline-earth metal through strong ionic bonding, while the M (M = Ga, In) cations are only connected to chalcogenide anions through covalent bonding. UV-vis-NIR spectroscopy measurements indicate that Ba3GaQ4X (Q = S, X = Cl, Br; Q = Se, X = Cl) have band gaps of 2.14, 1.80, and 2.05 eV, respectively.
Language	English
Publishing date	2013-10-07
Publishing country	United States
Document type	Journal Article
ZDB-ID	1484438-2
ISSN	1520-510X ; 0020-1669
ISSN (online)	1520-510X
ISSN	0020-1669
DOI	10.1021/ic401820a
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Performance of Au/M x Oy/TiO₂ Catalysts in Water-Gas Shift Reaction

Ma, Zhen / Yin, Hongfeng / Dai, Sheng

Catalysis letters. 2010 May, v. 136, no. 1-2

2010

Abstract: Our group recently developed a series of Au/M x O y /TiO₂ catalysts for CO oxidation, and ... SH, Dai S (2007) J Mol Catal A 273:97). In the current work, the performance of Au/M x O y /TiO₂ (M ... WGS) reaction was evaluated. The influences of different metal oxide (M x O y ) additives and ...

Abstract	Our group recently developed a series of Au/M x O y /TiO₂ catalysts for CO oxidation, and demonstrated that some of these catalysts are still active after high-temperature treatment whereas Au/TiO₂ deactivates significantly due to the sintering of gold nanoparticles at elevated temperatures (Ma Z, Overbury SH, Dai S (2007) J Mol Catal A 273:97). In the current work, the performance of Au/M x O y /TiO₂ (M = Al, Ca, Fe, Zn, Ga, Y, Zr, La, Ce, Pr, Nd, Sm, Eu, Gd, Dy, Ho, Er, Yb) catalysts in water-gas shift (WGS) reaction was evaluated. The influences of different metal oxide (M x O y ) additives and pretreatment temperatures were investigated, and the catalyst stability as a function of reaction time on stream was tested. Some of these novel gold catalysts, with high activity and stability in water-gas shift, furnish new possibilities for further fundamental research and industrial development.
Language	English
Dates of publication	2010-05
Size	p. 83-91.
Publisher	Springer US
Publishing place	Boston
Document type	Article
ZDB-ID	1501518-x
ISSN	1572-879X ; 1011-372X
ISSN (online)	1572-879X
ISSN	1011-372X
DOI	10.1007/s10562-009-0201-y
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Article: Theoretical study of binding interactions and vibrational Raman spectra of water in hydrogen-bonded anionic complexes: (H2O)n- (n = 2 and 3), H2O...X- (X = F, Cl, Br, and I), and H2O...M- (M = Cu, Ag, and Au).

Wu, De-Yin / Duan, Sai / Liu, Xiu-Min / Xu, Yong-Chun / Jiang, Yu-Xiong / Ren, Bin / Xu, Xin / Lin, S H / Tian, Zhong-Qun

The journal of physical chemistry. A

2008 Volume 112, Issue 6, Page(s) 1313–1321

Abstract: ... halide anions (H2O...X-, X = F, Cl, Br, and I), and the water-metal atom anionic complexes (H2O...M-, M ... different types of hydrogen bonds, such as O-H...X-, O-H...M-, O-H...O, and O-H...e-. In particular ... polarization effect of the proton acceptors (X-, M-, O, and e-) in these hydrogen-bonded complexes. We proposed ...

Abstract	Binding interactions and Raman spectra of water in hydrogen-bonded anionic complexes have been studied by using the hybrid density functional theory method (B3LYP) and ab initio (MP2) method. In order to explore the influence of hydrogen bond interactions and the anionic effect on the Raman intensities of water, model complexes, such as the negatively charged water clusters ((H2O)n-, n = 2 and 3), the water...halide anions (H2O...X-, X = F, Cl, Br, and I), and the water-metal atom anionic complexes (H2O...M-, M = Cu, Ag, and Au), have been employed in the present calculations. These model complexes contained different types of hydrogen bonds, such as O-H...X-, O-H...M-, O-H...O, and O-H...e-. In particular, the last one is a dipole-bound electron involved in the anionic water clusters. Our results showed that there exists a large enhancement in the off-resonance Raman intensities of both the H-O-H bending mode and the hydrogen-bonded O-H stretching mode, and the enhancement factor is more significant for the former than for the latter. The reasons for these spectral properties can be attributed to the strong polarization effect of the proton acceptors (X-, M-, O, and e-) in these hydrogen-bonded complexes. We proposed that the strong Raman signal of the H-O-H bending mode may be used as a fingerprint to address the local microstructures of water molecules in the chemical and biological systems.
MeSH term(s)	Algorithms ; Anions/chemistry ; Copper/chemistry ; Electrons ; Gold/chemistry ; Halogens/chemistry ; Hydrogen Bonding ; Models, Molecular ; Models, Theoretical ; Protons ; Silver/chemistry ; Spectrum Analysis, Raman/methods ; Water/chemistry
Chemical Substances	Anions ; Halogens ; Protons ; Water (059QF0KO0R) ; Silver (3M4G523W1G) ; Gold (7440-57-5) ; Copper (789U1901C5)
Language	English
Publishing date	2008-02-14
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1089-5639
ISSN	1089-5639
DOI	10.1021/jp0722105
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Charge-state dependence of M-shell x-ray production in 67Ho by 2-12-MeV carbon ions.

Yu / Sun / Duggan / McDaniel / Yin / Lapicki

Physical review. A, Atomic, molecular, and optical physics

1995 Volume 52, Issue 5, Page(s) 3836–3846

Language	English
Publishing date	1995-11
Publishing country	United States
Document type	Journal Article
ZDB-ID	209769-2
ISSN	1050-2947 ; 2469-9926 ; 0556-2791
ISSN	1050-2947 ; 2469-9926 ; 0556-2791
DOI	10.1103/physreva.52.3836
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Article ; Online: A method with ultra-high angular resolution for X-ray diffraction experiments.

Zhang, X M / Zheng, X / Li, X L / Meng, F Q / Yin, S S

Journal of synchrotron radiation

2024 Volume 31, Issue Pt 1, Page(s) 35–41

Abstract: In X-ray diffraction measurements, the angular resolution has a detection limit due ...

Abstract	In X-ray diffraction measurements, the angular resolution has a detection limit due to the receiving size of the detector. In many cases this detection limit is too large and must be breached to obtain the desired information. A novel method is proposed here by making the detector simultaneously measuring and moving. Using the deconvolution algorithm to remove the convolution effect, the pixel size limitation is finally broken. The algorithm used is not a common one, and suppresses signals at high frequencies, ensuring the reliability of the peak shape after restoration. The feasibility of this method is verified by successfully measuring the crystal truncation rod signal of SrTiO
Language	English
Publishing date	2024-01-01
Publishing country	United States
Document type	Journal Article
ZDB-ID	2021413-3
ISSN	1600-5775 ; 0909-0495
ISSN (online)	1600-5775
ISSN	0909-0495
DOI	10.1107/S160057752300961X
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Article: [Based on CT radiomics model for predicting the response to first-line chemotherapy of diffuse large B-cell lymphoma].

Yin, M X / Su, Q N / Song, X / Zhang, J X

Zhonghua zhong liu za zhi [Chinese journal of oncology

2023 Volume 45, Issue 5, Page(s) 438–444

Abstract: Objective: ...

Abstract	Objective:
MeSH term(s)	Humans ; Retrospective Studies ; Lymphoma, Large B-Cell, Diffuse/diagnostic imaging ; Lymphoma, Large B-Cell, Diffuse/drug therapy ; Algorithms ; Niacinamide ; Tomography, X-Ray Computed
Chemical Substances	Niacinamide (25X51I8RD4)
Language	Chinese
Publishing date	2023-05-15
Publishing country	China
Document type	English Abstract ; Journal Article
ZDB-ID	603424-x
ISSN	0253-3766
ISSN	0253-3766
DOI	10.3760/cma.j.cn112152-20220628-00459
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Article: [Differentiation of temporal lobe epilepsy and temporal plus epilepsy using radiomics nomogram based on MPRAGE images].

Yan, X M / Yin, F Z / Yu, T / Zhang, X H / Zhang, X / Xu, C P / Zhou, X X

Zhonghua yi xue za zhi

2024 Volume 104, Issue 9, Page(s) 704–707

Abstract: A total of 82 patients with temporal lobe epilepsy (TLE) and temporal plus epilepsy (TPE)admitted in Xuanwu Hospital from January 1, 2019, to January 1, 2021 were restrospectively analyzed, including 41 males and 41 females, aged 2 to 52 (24±10) years. ... ...

Abstract	A total of 82 patients with temporal lobe epilepsy (TLE) and temporal plus epilepsy (TPE)admitted in Xuanwu Hospital from January 1, 2019, to January 1, 2021 were restrospectively analyzed, including 41 males and 41 females, aged 2 to 52 (24±10) years. The patients were randomly divided into the training set (58 cases) and test set (24 cases) by Python. FreeSurfer software was used to segment the cortex of the affected hemisphere, defining 33 regions of interest (ROIs), and radiomics features were extracted by Python. After selecting features using the filter-based feature selection method, a radiomics model was constructed with a logistic regression classifier, and radiomics scores were calculated. Combining clinical characteristics with radiomics scores, a nomogram model was constructed using R software, the predictive accuracy of the model was assessed with the concordance index (C-index), and the model's goodness-of-fit was tested with the Hosmer-Lemeshow method. The results showed statistically significant differences between TLE and TPE patients in disease duration, intracranial electrode implantation, and hippocampal sclerosis (both
MeSH term(s)	Female ; Male ; Humans ; Epilepsy, Temporal Lobe/diagnostic imaging ; Nomograms ; Radiomics ; Epilepsy ; Area Under Curve ; Retrospective Studies
Language	Chinese
Publishing date	2024-02-28
Publishing country	China
Document type	Randomized Controlled Trial ; English Abstract ; Journal Article
ZDB-ID	132513-9
ISSN	0376-2491
ISSN	0376-2491
DOI	10.3760/cma.j.cn112137-20231024-00883
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