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Exchange and Crystalline Electric Field Interactions in Tm_2Fe_(14)B Compound
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作者 赵铁松 金汉民 《Journal of Rare Earths》 SCIE EI CAS CSCD 1992年第1期35-38,共4页
A series of magnetic properties of Tm_2Fe_(14)B are explained quantitatively by the calculations based on the single ion model. The magnetic properties include the temperature dependence of the spontaneous magnetizati... A series of magnetic properties of Tm_2Fe_(14)B are explained quantitatively by the calculations based on the single ion model. The magnetic properties include the temperature dependence of the spontaneous magnetization, the spin reorientation temperature and the magnetization curves along the principal crystal axes at 4.2, 100, 150 and 200 K. The values of the exchange field and the crystalline electric field parameters used in the calculations are μ_BH_(ex)(T=0 K)=135, B_2~0=1.77, B_2~2=±2.97, B_4~0=-3.06×10^(-3), B_4^(-2)=0, B_4~4=-6.82×10^(-3), B_6~0=1.05× 10^(-5), B_6^(-2)=±7.40×10^(-5), B_6~4=1.96×10^(-4), and B_6^(-6)=0 all in K unit. The magnetization processes of the Fe-and Tm-sublattices at different temperatures are analysed. The processes are characterized by the non-collinearity between the magnetic moments of the Fe-and Tm-sublattices. 展开更多
关键词 Magnetic properties Tm_2Fe_(14)B Crystalline electric field interaction
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Passively Q-switched ytterbium-doped fiber laser using the evanescent field interaction with bulk-like WTe_2 particles 被引量:3
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作者 Seunghwan Ko Jinho Lee Ju Han Lee 《Chinese Optics Letters》 SCIE EI CAS CSCD 2018年第2期108-112,共5页
The potential of bulk-like WTe2 particles for the realization of a passive Q-switch operating at the 1 μm wavelength was investigated. The WTe2 particles were prepared using a simple mechanical exfoliation method tog... The potential of bulk-like WTe2 particles for the realization of a passive Q-switch operating at the 1 μm wavelength was investigated. The WTe2 particles were prepared using a simple mechanical exfoliation method together with Scotch tape. By attaching bulk-like WTe2 particles, which remained on the top of the sticky surface of a small segment of the Scotch tape, to the flat side of a side-polished fiber, a saturable absorber(SA) was readily implemented. A strong saturable absorption was then readily obtained through an evanescent field interaction with the WTe2 particles. The modulation depth of the prepared SA was measured as ~2.18% at 1.03 μm. By incorporating the proposed SA into an all-fiberized ytterbium-doped fiber ring cavity, stable Qswitched pulses were readily achieved. 展开更多
关键词 length Passively Q-switched ytterbium-doped fiber laser using the evanescent field interaction with bulk-like WTe2 particles SA
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Three-dimensional Holographic Vector of Atomic Interaction Field(3D-HoVAIF) for the QSPR/QSAR of Polychlorinated Naphthalenes 被引量:1
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作者 李正华 陈刚 +3 位作者 陈志涛 夏之宁 程凡圣 陈华 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第3期345-352,共8页
Three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) is used to describe the chemical structures of polychlorinated naphthalenes(PCNs).After variable screening by stepwise multiple regressio... Three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) is used to describe the chemical structures of polychlorinated naphthalenes(PCNs).After variable screening by stepwise multiple regression(SMR) technique,the liner relationships between gas-chromatographic relative retention time(RRT),298 K supercooled liquid pressures(logPL),n-octanol/air partition coefficient(logKOA),n-octanol/water partition coefficient(logKOW),aqueous solubilities(logSW),relative in vitro potency values(-logEROD) of PCNs and 3D-HoVAIF descriptors have been established by partial least-square(PLS) regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property(activity) relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models. 展开更多
关键词 polychlorinated naphthalenes three-dimensional holographic vector of atomic interaction field QSPR QSAR
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QSAR Study on Some N-[5-(2-Furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-Substituted-5-(2-furanyl)-2-methyl-3H-thieno-[2,3-d]pyrimidin-4-ones Using Three-dimensional Holographic Vector of Atomic Interaction Field 被引量:1
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作者 杨善彬 夏之宁 +4 位作者 梅虎 潘元 杨青林 许罗楠 李志良 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第10期1197-1204,共8页
Study on the quantitative structure-activity relationship (QSAR) of 26 compounds, N-[5-(2-furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-(2-furanyl)-2-methyl-3H-thieno[2... Study on the quantitative structure-activity relationship (QSAR) of 26 compounds, N-[5-(2-furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-(2-furanyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction. 展开更多
关键词 three-dimenslonal holographic vector of atomic interaction field (3D-HoVAIF) thienopyrimidones quantitative structure-activity relationship (QSAR)
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Strange Attractors in the Resonance Interaction of Two-State Atoms with Single-Mode Laser Field
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作者 Xue Xinfeng Zhang Yuesheng Yao Duanzheng 《Wuhan University Journal of Natural Sciences》 EI CAS 1998年第1期32-34,共3页
The resonance interaction of two-state atoms with single mode field is described theoretically by using the semi-classical theory and Jaynes-Cummings model. The nonlinear characteristics of this system are calculated ... The resonance interaction of two-state atoms with single mode field is described theoretically by using the semi-classical theory and Jaynes-Cummings model. The nonlinear characteristics of this system are calculated by using FFT and Runge-Kutta methods. The chaotic strange attractors in this system are obtained from the numerical results. 展开更多
关键词 strange attractor atoms interacting with laser field RWA
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Effects of Pure Dzyaloshinskii-Moriya Interaction with Magnetic Field on Entanglement in Intrinsic Decoherence
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作者 李大创 王先萍 +3 位作者 李虎 李小曼 杨名 曹卓良 《Chinese Physics Letters》 SCIE CAS CSCD 2016年第5期1-4,共4页
We investigate the effects of pure Dzyaloshinskii Moriya (DM) interaction with magnetic field on entanglement in intrinsic decoherence, assuming that the system is initially in four Bell states |φ±〉 = (|00... We investigate the effects of pure Dzyaloshinskii Moriya (DM) interaction with magnetic field on entanglement in intrinsic decoherence, assuming that the system is initially in four Bell states |φ±〉 = (|00) ± |11〉)/√2 and |ψ±〉 = (|01) ±|10〉)/√2, respectively. It is found that if the system is initially in the state p1(0) = |φ+〉〈φ+1, the entanglement can obtain its maximum when the DM interaction vector D is in the plane of XOZ and magnetic field B = By with the infinite time t, moreover the entanglement is independent of By and t when By is perpendicular to D. In addition, we obtain similar results when the system is initially in the states p2(0) = |φ-〉〈φ-| or p3 (0) = |ψ+〉〈ψ+1. However, we find that if the system is initially in the state P4 (0) = |ψ-〉〈ψ-l, the entanglement can obtain its maximum for infinite t, when the DM vector is in the plane ofYOZ, XOZ, or XOY, with the magnetic field parallel to X, Y, or Z axis, respectively. Moreover, when the axial B is perpendicular to D for the initial state p4(O), the negativity oscillates with time t and reaches a stable value, the larger the value of B is, the greater the stable value is, and the shorter the oscillation time of the negativity is. Thus we can adjust the direction and value of the external magnetic field to obtain the maximal entanglement, and avoid the adverse effects of external environment in some initial state. This is feasible within the cun'ent experimental technology. 展开更多
关键词 of in DM Effects of Pure Dzyaloshinskii-Moriya interaction with Magnetic field on Entanglement in Intrinsic Decoherence IS with on
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Exact Solution to Spin Squeezing of the Arbitrary-Range Spin Interaction and Transverse Field Model
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作者 陈星 张振伟 +3 位作者 赵环 王暖让 杨仁福 冯克明 《Chinese Physics Letters》 SCIE CAS CSCD 2016年第10期62-66,共5页
We investigate spin squeezing effects of trapped ions in an off-resonance optical potential system using the arbitrary range spin spin interaction and transverse field model. The collective spin noises at any time are... We investigate spin squeezing effects of trapped ions in an off-resonance optical potential system using the arbitrary range spin spin interaction and transverse field model. The collective spin noises at any time are analyzed exactly. The general expression of spin squeezing factor is presented for arbitrary-range spin interaction. For the nearest-neighbor and next-nearest neighbor spin interaction model, the analytic solutions are reduced from the general expressions. It is shown that the maximum spin squeezing is enhanced for the general arbitrary-range spin interaction compared with the nearest-neighbor interaction model as the long-range interaction with arbitrary sites enforces stronger correlation. 展开更多
关键词 of on for in Exact Solution to Spin Squeezing of the Arbitrary-Range Spin interaction and Transverse field Model is
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Laser-Plasma Interaction in Presence of an Obliquely External Magnetic Field:Application to Laser Fusion without Radioactivity
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作者 M.Mobaraki S.Jafari 《Communications in Theoretical Physics》 SCIE CAS CSCD 2016年第8期237-243,共7页
In this paper, the nonlinear interaction of ultra-high power laser beam with fusion plasma at relativistic regime in the presence of obliquely external magnetic field has been studied. Imposing an external magnetic fi... In this paper, the nonlinear interaction of ultra-high power laser beam with fusion plasma at relativistic regime in the presence of obliquely external magnetic field has been studied. Imposing an external magnetic field on plasma can modify the density profile of the plasma so that the thermal conductivity of electrons reduces which is considered to be the decrease of the threshold energy for ignition. To achieve the fusion of Hydrogen–Boron(HB) fuel,the block acceleration model of plasma is employed. Energy production by HB isotopes can be of interest, since its reaction does not generate radioactive tritium. By using the inhibit factor in the block model acceleration of plasma and Maxwell's as well as the momentum transfer equations, the electron density distribution and dielectric permittivity of the plasma medium are obtained. Numerical results indicate that with increasing the intensity of the external magnetic field, the oscillation of the laser magnetic field decreases, while the dielectric permittivity increases. Moreover, the amplitude of the electron density becomes highly peaked and the plasma electrons are strongly bunched with increasing the intensity of external magnetic field. Therefore, the magnetized plasma can act as a positive focusing lens to enhance the fusion process. Besides, we find that with increasing θ-angle(from oblique external magnetic field) between 0 and 90°, the dielectric permittivity increases, while for θ between 90° and 180°, the dielectric permittivity decreases with increasing θ. 展开更多
关键词 laser-plasma interaction external magnetic field laser fusion HB fuel
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Updating the Historical Perspective of the Interaction of Gravitational Field and Orbit in Sun-Planet-Moon System
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作者 Yin Zhu 《International Journal of Astronomy and Astrophysics》 2021年第3期343-369,共27页
Studying the two famous old problems that why the moon can move around the Sun and why the orbit of the Moon around the Earth cannot be broken off by the Sun under the condition calculating with <em>F</em>... Studying the two famous old problems that why the moon can move around the Sun and why the orbit of the Moon around the Earth cannot be broken off by the Sun under the condition calculating with <em>F</em>=<em>GMm</em>/<em>R</em><sup>2</sup>, the attractive force of the Sun on the Moon is almost 2.2 times that of the Earth, we found that the planet and moon are unified as one single gravitational unit which results in that the Sun cannot have the force of <em style="white-space:normal;">F</em><span style="white-space:normal;">=</span><em style="white-space:normal;">GMm</em><span style="white-space:normal;">/</span><em style="white-space:normal;">R</em><sup style="white-space:normal;">2</sup> on the moon. The moon is moved by the gravitational unit orbiting around the Sun. It could indicate that the gravitational field of the moon is limited inside the unit and the gravitational fields of both the planet and moon are unified as one single field interacting with the Sun. The findings are further clarified by reestablishing Newton’s repulsive gravity. 展开更多
关键词 interaction of Gravitational field Three-Body Problem Orbital Perturbation Theory Repulsive Gravity Neutralization of Gravity
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Quantum Electrodynamics(QED)Driving Longitudinal Scalar Wave(LSW)Descriptions and Their Physics and Mathematical Equations
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作者 Bahman Zohuri Mehdi Abedi-Varaki 《Journal of Energy and Power Engineering》 2025年第2期45-53,共9页
QED(quantum electrodynamics)is the QFT(quantum field theory)describing the interaction between light and matter.While conventional QED is based on TEM(transverse electromagnetic)waves,there has been increasing interes... QED(quantum electrodynamics)is the QFT(quantum field theory)describing the interaction between light and matter.While conventional QED is based on TEM(transverse electromagnetic)waves,there has been increasing interest in the theoretical and experimental exploration of LSW(longitudinal scalar waves)solutions that are often omitted in CED(classical electrodynamics)but may have physical significance in nontrivial vacuum conditions.This paper delves into the theoretical foundation of LSW,their role in QED,and the associated mathematical equations governing their dynamics. 展开更多
关键词 QED LSW scalar fields Klein-Gordon equation QFT Feynman diagrams scalar bosons electromagnetic field interaction quantum mechanics Fourier transform
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Simulation of 3D parachute fluid–structure interaction based on nonlinear finite element method and preconditioning finite volume method 被引量:3
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作者 Fan Yuxin Xia Jian 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2014年第6期1373-1383,共11页
A fluid–structure interaction method combining a nonlinear finite element algorithm with a preconditioning finite volume method is proposed in this paper to simulate parachute transient dynamics. This method uses a t... A fluid–structure interaction method combining a nonlinear finite element algorithm with a preconditioning finite volume method is proposed in this paper to simulate parachute transient dynamics. This method uses a three-dimensional membrane–cable fabric model to represent a parachute system at a highly folded configuration. The large shape change during parachute inflation is computed by the nonlinear Newton–Raphson iteration and the linear system equation is solved by the generalized minimal residual(GMRES) method. A membrane wrinkling algorithm is also utilized to evaluate the special uniaxial tension state of membrane elements on the parachute canopy. In order to avoid large time expenses during structural nonlinear iteration, the implicit Hilber–Hughes–Taylor(HHT) time integration method is employed. For the fluid dynamic simulations, the Roe and HLLC(Harten–Lax–van Leer contact) scheme has been modified and extended to compute flow problems at all speeds. The lower–upper symmetric Gauss–Seidel(LUSGS) approximate factorization is applied to accelerate the numerical convergence speed. Finally,the test model of a highly folded C-9 parachute is simulated at a prescribed speed and the results show similar characteristics compared with experimental results and previous literature. 展开更多
关键词 Flow fields analysis Fluid–structure interaction Nonlinear structural dynam-ics Numerical analysis Parachute inflation
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An overview of a unified theory of dynamics of vehicle–pavement interaction under moving and stochastic load 被引量:2
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作者 Lu Sun 《Journal of Modern Transportation》 2013年第3期135-162,共28页
This article lays out a unified theory for dynamics of vehicle-pavement interaction under moving and stochastic loads. It covers three major aspects of the subject: pavement surface, tire-pavement contact forces, and... This article lays out a unified theory for dynamics of vehicle-pavement interaction under moving and stochastic loads. It covers three major aspects of the subject: pavement surface, tire-pavement contact forces, and response of continuum media under moving and stochastic vehicular loads. Under the subject of pavement surface, the spectrum of thermal joints is analyzed using Fourier analysis of periodic function. One-dimensional and two-dimensional random field models of pavement surface are discussed given three different assumptions. Under the subject of tire-pavement contact forces, a vehicle is modeled as a linear system. At a constant speed of travel, random field of pavement surface serves as a stationary stochastic process exciting vehicle vibration, which, in turn, generates contact force at the interface of tire and pavement. The contact forces are analyzed in the time domain and the frequency domains using random vibration theory. It is shown that the contact force can be treated as a nonzero mean stationary process with a normal distribution. Power spectral density of the contact force of a vehicle with walking-beam suspension is simulated as an illustration. Under the subject of response of continuum media under moving and stochastic vehicular loads, both time-domain and frequency-domain analyses are presented for analytic treatment of moving load problem. It is shown that stochastic response of linear continuum media subject to a moving stationary load is a nonstationary process. Such a nonstationary stochastic process can be converted to a stationary stochastic process in a follow-up moving coordinate. 展开更多
关键词 Vehicle-pavement interaction - Random field.Continuum medium - Spectral analysis ~ Green's function.Linear system
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Exact Static Plane Symmetric Soliton-Like Solutions to the Nonlinear Interacting Electromagnetic and Scalar Field Equations in General Relativity 被引量:1
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作者 Arnaud Edouard Yamadjako Alain Adomou +2 位作者 Yélomè J. F. Kpomahou Jonas Edou Siaka Massou 《Journal of High Energy Physics, Gravitation and Cosmology》 2022年第1期164-177,共14页
This research work is related to soliton solutions considered as models that can describe the complex configuration of elementary particles from the study of the interactions of their fields. It is interested in the i... This research work is related to soliton solutions considered as models that can describe the complex configuration of elementary particles from the study of the interactions of their fields. It is interested in the interaction of fields between two different elementary particles by expressing their physical properties. For that, we have obtained, exact static plane symmetric soliton-like solutions to the nonlinear equations of interacting electromagnetic and scalar fields taking into account the own gravitational field of elementary particles using the calibrated invariance function <i>P</i>(<i>I</i>). It has been proved that all solutions of the Einstein, nonlinear electromagnetic and scalar field equations are regular with the localized energy density. Moreover, the total charge of particles is finite and the total energy of the interaction fields is bounded. It have been emphasized the importance to the own gravitational field of elementary particles and the role of the nonlinearity of fields in the determination of these solutions. In flat space-time, soliton-like solutions exist but the total energy of the interaction fields is equal to zero. We have also shown that in the linear case, soliton-like solutions are absent. 展开更多
关键词 SCALAR ELECTROMAGNETIC Gravitational fields interaction’s Description of Elementary Particles
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Progress of the Impact of Terahertz Radiation on Ion Channel Kinetics in Neuronal Cells
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作者 Yanjiang Liu Xi Liu +1 位作者 Yousheng Shu Yuguo Yu 《Neuroscience Bulletin》 CSCD 2024年第12期1960-1974,共15页
In neurons and myocytes,selective ion channels in the plasma membrane play a pivotal role in transducing chemical or sensory stimuli into electrical signals,underpinning neural and cardiac functionality.Recent advance... In neurons and myocytes,selective ion channels in the plasma membrane play a pivotal role in transducing chemical or sensory stimuli into electrical signals,underpinning neural and cardiac functionality.Recent advancements in biomedical research have increasingly spotlighted the interaction between ion channels and electromagnetic fields,especially terahertz(THz)radiation.This review synthesizes current findings on the impact of THz radiation,known for its deep penetration and non-ionizing properties,on ion channel kinetics and membrane fluid dynamics.It is organized into three parts:the biophysical effects of THz exposure on cells,the specific modulation of ion channels by THz radiation,and the potential pathophysiological consequences of THz exposure.Understanding the biophysical mechanisms underlying these effects could lead to new therapeutic strategies for diseases. 展开更多
关键词 Ion channel kinetics Terahertz radiation Electromagnetic field interactions NEURON Cell membrane
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图书馆隐性知识管理中的知识场研究 被引量:8
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作者 程实 《图书馆学研究》 CSSCI 北大核心 2014年第5期32-36,共5页
信息需求个性化与服务深化促使图书馆必须提供具有竞争力的服务。文章从隐性知识类型化特征及知识场的相关概念出发,对图书馆隐性知识管理的理论基础加以论述。结合数字图书馆的服务互动层次明确管理目标,借鉴社会学符号互动论在网络情... 信息需求个性化与服务深化促使图书馆必须提供具有竞争力的服务。文章从隐性知识类型化特征及知识场的相关概念出发,对图书馆隐性知识管理的理论基础加以论述。结合数字图书馆的服务互动层次明确管理目标,借鉴社会学符号互动论在网络情境的应用,分析馆员之间、馆员与读者之间互动的隐性知识转移问题。 展开更多
关键词 图书馆隐性知识 符号互动论 知识场
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Teleportation of a coherent state bipartite entangled via cavity QED
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作者 周艳丽 戴宏毅 杨丽佳 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第12期3692-3696,共5页
Based on the atom-cavity-field interaction, this paper proposes a scheme for the teleportation of a bipartite entangled coherent state (ECS) with high fidelity as long as │α│ is not too small. In this proposal, o... Based on the atom-cavity-field interaction, this paper proposes a scheme for the teleportation of a bipartite entangled coherent state (ECS) with high fidelity as long as │α│ is not too small. In this proposal, only four cavities and a three-level cascade atom are needed. The fidelity of the ECS is calculated and analysed in detail. 展开更多
关键词 TELEPORTATION entangled coherence state atom-cavity field interaction FIDELITY
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Teleportation of an unknown two-atom state using simultaneous interaction of two two-level atoms with cavity field 被引量:2
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作者 向少华 宋克慧 《Chinese Optics Letters》 SCIE EI CAS CSCD 2003年第8期488-490,共3页
Proposal for the teleportation of two-atom state is presented. It is based on the simultaneous interaction of two two-level atoms with a single-mode cavity with a filed of n photons. In the proposed scheme, two pairs ... Proposal for the teleportation of two-atom state is presented. It is based on the simultaneous interaction of two two-level atoms with a single-mode cavity with a filed of n photons. In the proposed scheme, two pairs of EPR state are used as quantum channel to teleport an unknown two-atom state. The completed time is greatly reduced and cavity field is not required to be detected are shown to be the distinct features of the presented scheme. 展开更多
关键词 of on for be that into Teleportation of an unknown two-atom state using simultaneous interaction of two two-level atoms with cavity field with
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“多元交互主义”与文化纠偏 被引量:1
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作者 毛翼鹏 《贵州师范大学学报(社会科学版)》 2004年第3期10-15,共6页
"多元交互主义"是张东荪所提出的起独特的整合作用的学说。于"多元"中求"和谐",是张东荪的基本精神和基本方法,也是中国智慧传统的一种表现,骨子里是一种中国精神,外在表现是"古今中外"思想,... "多元交互主义"是张东荪所提出的起独特的整合作用的学说。于"多元"中求"和谐",是张东荪的基本精神和基本方法,也是中国智慧传统的一种表现,骨子里是一种中国精神,外在表现是"古今中外"思想,尤其是西方思想皆为所用。它在一定程度上继承复归了中国的智慧精神、完整的知识内涵和全面的理性精神,以广义的形式纠正了近现代中西方文化中科学和理性狭隘化的偏颇,成为文化"纠偏"运动中的一朵奇葩。 展开更多
关键词 多元交互主义 广义的知识 交互视域 外来文化中国化 中国文化世界化
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QSAR Studies on Influenza Neuraminidase Inhibitors——Acylthiourea Analogue
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作者 景举华 梁桂兆 +3 位作者 梅虎 张巧霞 李志良 吕凤林 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第2期200-204,共5页
The quantitative structure-activity relationship (QSAR) of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) to describe their chemical s... The quantitative structure-activity relationship (QSAR) of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression (SMR) and a partial least-squares (PLS) regression model was built. The correlation coefficient r^2 of the established model and Leave-One-Out (LOO) Cross-Validation (CV) correlation coefficient q^2 are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction. 展开更多
关键词 ACYLTHIOUREA neuraminidase inhibitors three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) quantitative structure-activity relationship (QSAR)
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Quantitative Structure Activity Relationship Studies of Benzoxazinone Derivative Antithrombotic Drug Using New Three-dimensional Structure Descriptors
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作者 仝建波 李云飞 +1 位作者 刘淑玲 孟元亮 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第12期1893-1899,共7页
A novel three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure ... A novel three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship(QSAR) model was built by partial least-squares(PLS) regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out(LOO) cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives. 展开更多
关键词 benzoxazinone derivatives antithrombotic drug three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) quantitative structure-activity relationship(QSAR)
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