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Two-Dimensional Piezoelectric Semiconductor Materials with Coupling of Piezoelectric and Semiconduct
在非中心对称材料中,利用应变会产生压电电荷,压电效应已经广泛应用于机电驱动、传感和能量采集。传统的压电材料(如PZT或PVDF)一......
BACKGROUND Idiopathic inflammatory myopathies(IIM)are systemic autoimmune disorders such as dermatomyositis(DM),polymyos......
In order to make power price truly reflect the cost of electric power and a reasonable profit without making the price u......
A systemic solution for radiation hardened design is presented. Besides, a series of experiments have been carried out o......
This paper presents the design, fabrication, and preliminary experimental result of an electric field microsensor based ......
Charging dynamics of a polymer due to electron irradiation:A simultaneous scattering-transport model
We present a novel numerical model and simulate preliminarily the charging process of a polymer subjected to electron ir......
Structural and electronic properties of a bistable redox-responsive molecular switch based on dibenzo[1,2]dithiine (PSBH......
Theoretical characterization of single-electron iodine-bond weak interactions in CH_3…I-Y(Y=BH_2,H,C
Iodine-involved single-electron halogen bonds (SEXBs) weak interactions in the systems of CH3···I-Y(Y = BH2, H, CH3, ......
As one of the most important soil components, montmorillonite plays a vital role in transport and retention of organic p......
This paper demonstrated our discovery of the movement effect of BiFeO_3 nanoparticles in solution by strong electrical p......
Enhancement of luminescence and afterglow in Ca_(0.8)Zn_(0.2)TiO_3:Pr~(3+) by Nb~(5+) substitution f
Nb5+ doped Ca0.8Zn0.2TiO3:Pr3+ red long afterglow phosphors were synthesized by solid-state reaction methods. X-ray diff......
Purification Technology and Antimicrobial Activity Analysis of Antimicrobial Peptide from Ovotransfe
Antibacterial peptides mixture purified from Ovotransferrin by pepsin digest was used as the raw material. Peptide secti......
初学英语的人,常用expense来表示一切“费用”。其实expense主要是“花费”、“开支”之意,如current expenses“日常开支”,selli......
Twenty kinds of adsorptions of HCN on the Fe(100), Fe(111) and Fe(110) surfaces at the 1/4 monolayer coverage are found ......
Structures, stabilities, and electronic properties of F-doped Si_n(n= 1~12) clusters: Density functi
The geometries, stabilities, and electronic properties of FSin(n = 1 ~ 12) clusters are systematically investigated by u......
Phosphonylation and aging processes between butyrylcholinesterase with mipafox have been studied at the B3LYP/6-311G(d,p......
Exploring the H-abstraction reactions of CHCl~(·-)/CCl_2~(·-) with CX_3H(X = F,Cl,Br and I) using th
Gas-phase hydrogen abstraction reactions have been compared using the popular density functional theory(DFT) functional ......
Reduced point charge models of amino acids are used to model Ubiquitin(PDB: 1UBQ). They are designed(i) from local extre......
Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cat......
First-Principles Study of Geometries,Stabilities and Electronic Properties of Ca_2Sin_(n=1–11) Clust
The equilibrium geometries,relative stabilities,and electronic properties of Ca2Sin(n=1–11)clusters have been systemati......
The infrared(IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-......
Ion specificity of Na+and Cl ions for NaCl solution confined in silicon nanochannels is investigated with molecular dyna......
Theoretical study on second-order nonlinear optical properties of 1,10-phenanthroline Ru(Ⅱ) complexe
The dynamic first hyperpolarizabilities of a series of 1,10-phenanthroline Ru(Ⅱ) complexes were carried out using densi......
An X-ray and DFT Computational Study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol-1-yl) ethanone O-butyl Ox
The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and ......
Protein-polymer hybrids consisting of protein and natural polymers or synthetic polymers exhibit superior properties to ......
Uranyl (Ⅵ) amidoxime complexes are investigated using relativistic density functional theory. The equilibrium structure......
NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab in
Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16H12N2OS) are ca......
Rifapentine,an important antibiotic,was crystallized from methanol solvent in the form of its methanol solvate.The cryst......
The stable structures and stabilities of AgnH2S(n = 1~10) clusters have been calculated using the B3P86-DFT method. The ......
In this paper, the reaction mechanism of HOCO with its radical has been investigated deeply by density functional theory......
The hydrogen-bond interactions in ionic liquids have been simply described by the conventional hydrogen-bond model of A......
Impact of photogenerated charge behaviors on luminescence of Eu~(3+) -incorporated microporous titan
A series of Eu3+ -incorporated ETS-10 samples were successfully prepared based on the traditional ion exchange method. T......
Natural Bond Orbitals(NBO),Natural Population Analysis,Mulliken Analysis of Atomic Charges of L-Alan
The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate(LAO)have been recorded and analyzed.The fund......
Application of Modified Nickel Slag Adsorbent on the Removal of Pb~(2+) and Cu~(2+) from Aqueous Sol
Al(OH)_3 modified nickel slag adsorbent was prepared by sintering technology. The structure of the sample was characteri......
Ionothermal Synthesis and Fluorescence Property of a Complex Constructed by Seven Nuclear(CH_3COO)_2
A new 3D cobalt metal-organic framework [C_7H_(13)N_2]_2[(CH_3COO)_2Co_7(oba)_5-(Hoba)_2(OH)_2]·H_2O has been synthesiz......
The effect of relaxation on the energetics and electronic structure of clean Ag_3PO_4(111) surface has been studied, car......
Natural Bond Orbitals(NBO),Natural Population Analysis,Mulliken Analysis of Atomic Charges of 2-[(2,
The spectroscopic properties of the FT-IR and FT-Raman spectra of the 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)c......
The van der Waals force originates from the electromagnetic interaction between quantum fluctuationinduced charges. It i......
Synthesis,Crystal Structure,DFT Studies and Biological Activity of a Novel Schiff Base Containing Tr
The novel Schiff base(E)-8-chloro-N?-(4-(dimethylamino)benzylidene)-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was ......
Synthesis,Crystal Structure,DFT Studies and Antifungal Activity of 5-(4-Cyclopropyl-5-((3-fluorobenz
5-(4-Cyclopropyl-5-((3-fluorobenzyl)sulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole was synthesized and recr......
为设计品优的非线性光学材料,我们把两个碱土金属原子掺杂于(NH2CH3)4形成了碱土金属类无机碱金属化合物--Be(NH_2CH_3)_4M(M=Be,M......
Molecular dynamics simulation of the response of bi-disperse polyelectrolyte brushes to external ele
Langevin dynamics simulations have been performed to investigate the response of bi-disperse and strong polyacid chains ......
Response of Bi-disperse Polyelectrolyte Brushes to External Electric Fields——A Numerical Self-consis
The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectro......
Lanthanide-ion imprinted polymers(L-IIPs) were synthesized by stoichiometric amounts of rare earth ions and the cavities......
Synthesis,Structure and Fluorescent Property of a New Isolated Zn_6Co_9 Heteronuclear Cluster Constr
A novel zero-dimensional heteronuclear cluster based on N-(phosphonomethyl)imino-diacetic acid(H4PMIDA) and Phen(1,10-ph......
美国联邦证券交易委员会提出诉讼,指控戴尔公司作假帐,以显示公司达到盈利目标,欺骗华尔街投资者。此后,戴尔公司与证交会达成庭外......
Theoretical insight into the enhanced CH_4 desorption via H_2O adsorption on different rank coal sur
The density functional theory was used to investigate the adsorption of CH_4 and H_2O on different rank coal surfaces.Th......
Theoretical Investigation on the Relationship between the Structures and Antioxidant Activities of M
The geometry of myricetin and dihydromyricetin was optimized by DMol3 program based on DFT. The optimized structures hav......
