نتایج جستجو برای: gga

تعداد نتایج: 1640  

Journal: :Journal of physics. Condensed matter : an Institute of Physics journal 2010
X J Liu S H Lv E Pan J Meng J D Albrecht

The crystal structure, electronic and magnetic properties of LaMn(7)O(12) ((LaMn(3)(3+))(A)Mn(4)(3+)O(12)) are investigated by GGA (LSDA) and GGA + U (LSDA + U) (0.0 ≤ U ≤ 5.0 eV) methods. Based on two experimentally refined structures (distinguished by the distortion parameter Δ, namely S(I) (Δ = 8.5 × 10(-5)) and S(II) (Δ = 25.0 × 10(-4))), GGA and GGA + U with U < 3.0 eV calculations indicat...

Journal: :Cytogenetic and genome research 2007
I Nanda E Karl D K Griffin M Schartl M Schmid

Parrots (order: Psittaciformes) are the most common captive birds and have attracted human fascination since ancient times because of their remarkable intelligence and ability to imitate human speech. However, their genome organization, evolution and genomic relation with other birds are poorly understood. Chromosome painting with DNA probes derived from the flow-sorted macrochromosomes (1-10) ...

Journal: :Journal of chemical theory and computation 2008
A Patrícia Bento Miquel Solà F Matthias Bickelhaupt

We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and SN2 pathways of X(-) + CH3CH2X with X = F and Cl. This benchmark has been used to evaluate the performance of 31 popular density functionals, covering local-density approximation, generalized gradient approximation (GGA), meta-GGA, and hybrid density-functional theory (DFT). The ab initio benchma...

2017
Qiaoling Chen Chao Tong Shaoyang Ma Luoxiong Zhou Lili Zhao Xin Zhao

The microRNAs (miRNAs) have been shown to play important roles in the development of the immune system and in regulation of host inflammation responses. Probiotics can effectively alleviate the inflammation caused by Salmonella in chickens. However, whether and how miRNAs are involved in modulation of the inflammation response in the gut of chickens have not been reported. In this study, the im...

2016
Hyun Ju Seon Yun-Hyeon Kim Yong-Soo Kwon

BACKGROUND The aim of this study was to propose a localization strategy for bleeding sites in hemoptysis patients using their chest computed tomography (CT) findings. METHODS Between January 2005 and July 2009, the chest CT findings of 161 hemoptysis patients were retrospectively reviewed. Following chest CT, the lobe with the most prominent ground glass attenuation (GGA) or specific lesions ...

Journal: :The EMBO journal 2003
Rafael Mattera Cecilia N Arighi Robert Lodge Marino Zerial Juan S Bonifacino

Cargo transfer from trans-Golgi network (TGN)-derived transport carriers to endosomes involves a still undefined set of tethering/fusion events. Here we analyze a molecular interaction that may play a role in this process. We demonstrate that the GGAs, a family of Arf-dependent clathrin adaptors involved in selection of TGN cargo, interact with the Rabaptin-5-Rabex-5 complex, a Rab4/Rab5 effect...

2015
WEI HE YUN ZHUANG LIANGZHI WANG LEI QI BINFANG CHEN MEI WANG DONG SHAO JIANPING CHEN

Increasing evidence has demonstrated that the heat shock protein 70 (HSP70) gene may be closely associated with tissue fibrosis; however, the association between HSP70 and liver fibrosis remains to be fully elucidated. The present study hypothesized that geranylgeranylacetone (GGA) exerts beneficial effects on liver fibrosis though upregulation of the expression of HSP70. Liver fibrosis was ind...

Journal: :The journal of physical chemistry. A 2014
Peifeng Su Zhen Jiang Zuochang Chen Wei Wu

In this paper, a new energy decomposition analysis scheme based on the generalized Kohn-Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA scheme has a wide range of DFT functional adaptability compared to LMO-EDA. In the GKS-EDA scheme, the exchange, repulsion, and polarization terms are determined by DFT orbit...

Journal: :The Journal of chemical physics 2008
Jianmin Tao Sergei Tretiak Jian-Xin Zhu

It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical meta-generalized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) to describe atomic and molecular excitations is tested. The adiabati...

2015
Zhenkai Dai Jun Ji Yiming Yan Wencheng Lin Hongxin Li Feng Chen Yang Liu Weiguo Chen Yingzuo Bi Qingmei Xie Andrew Mehle

Subgroup J avian leukosis virus (ALV-J) causes a neoplastic disease in infected chickens. Differential expression patterns of microRNAs (miRNAs) are closely related to the formation and growth of tumors. (1) BACKGROUND: This study was undertaken to understand how miRNAs might be related to tumor growth during ALV-J infection. We chose to characterize the effects of miR-221 and miR-222 on cell p...

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