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能量路径
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  energy path
    In order to improve the energetics along the minimum energy path, single point calculation was carried out by using QCISD(T)theory.
    因此为了得到更可靠的反应势垒和反应热,我们进一步采用了当前较高级的单点能量校正方法QCISD(T)方法对最小能量路径进行修正。
短句来源
    This paper presents an ab initio direct dynamics study of thermal rate constants of the hydrogen abstraction reaction of CH2N+HONOCH2NH+NO2.Bhandhylp/6-31+g(d,p) methods were employed to optimize the geometries of all stationary points and to calculate the minimum energy path(MEP).
    用直接从头算动态学方法对CH2N+HONO→CH2NH+NO2反应进行了研究. 用BH&HLYP/6-31+G(d,p)方法对所有稳定结构和过渡态的几何结构进行了优化,并用内禀反应坐标方法计算了最小能量路径(MEP.)
短句来源
    The optimized geometries,frequencies and minimum energy path(MEP) is obtained at the BH&H-LYP/6-311G(2d,2p) level,and energetic information is further refined at the MC-QCISD(single-point) level.
    在BH&H-LYP/6-311G(2d,2p)水平下获得了优化几何构型、频率及最小能量路径(MEP),能量信息的进一步确认在MC-QCISD(单点)水平下完成.
短句来源
    As zero-temperature string method, the adaptive zero-temperature string method only requires the computation of the gradient of the potential, and makes any initial string converge to the minimal energy path and the error  be  or smaller.
    与零温度弦方法一样,自适应零温度弦方法只需要计算势能函数的一阶导数; 并且能够使得任一初始弦收敛到最小能量路径,而误差项小于或者更小。
短句来源
    The critical points on the minimal energy path, which often denote stable states or transition states, are concerned.
    最小能量路径上的临界点往往表示稳定状态或者转化状态,是人们所关心的。
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  “能量路径”译为未确定词的双语例句
    Study of the minimum-energy path-preserving topology control algorithm for wireless Ad Hoc networks
    无线Ad Hoc网络中保留最小能量路径的拓扑控制算法
短句来源
    By a filtering scale dissociation technique the link between the quasi-stationary planetary PNA and EAP teleconnection wavetrain and the rainfall and temperature abnormalities in the wet season is described, further revealing the energy propagating path with its mechanism of the meridional wavetrain prior to the advent of the rainy span.
    通过滤波尺度分离方法,清晰地描述出准定常行星波尺度的PNA、EAP型遥相关波列与华北汛期旱涝及其温度异常的相互联系,进一步揭示华北汛期旱涝前期遥相关经向波列的传播能量路径及其机制。
短句来源
    SA_MCP first uses a non-linear energy function to convert multiple QoS weights to a single metric and then seeks to find a feasible path by simulated annealing.
    将模拟退火引入多约束QoSR计算中,首先使用非线性能量函数将多个QoS度量转化成单一能量,然后基于模拟退火的方式求解最小能量路径.
短句来源
    We propose a distributed topology control algorithm for constructing a wireless network topology with the minimum-energy property,namely,it preserves a minimum-energy path between every pair of nodes.
    提出一个分布式的拓扑控制算法,通过改变节点的传输功率,该算法产生的无线网络拓扑结构具有最小能量特性,即它保留了网络中任意一对节点之间的最小能量路径.
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  energy path
By adjusting the transmission power of each node, this algorithm constructs a wireless network topology with minimum-energy property, i.e., it preserves a minimum-energy path between every pair of nodes.
      
The LEPS potential energy surface is employed in the study, which is obtained from theab initio results and has an early saddle point in the minimum energy path.
      
The minimum-energy path for the reaction MTP + H2O → MDP + Pi is consistent with a two-stage dissociative process in the absence of Mg2+ and with a one-stage mechanism in the presence of Mg2+.
      
Global-local minimum transitions and the minimum energy path to dissociation of the dimer were also characterized.
      
The minimum energy path between the two lowest minima of the conformational energy surface consists of a pure inversion section and a section which is mostly rotation.
      
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An adaptive string method is proposed based on the string method. In this method, a moving mesh method is adopted to control the tangent movement of mesh points. Bigger density of the mesh points near these states can be obtained by choosing an appropriate monitor function in the moving mesh method, thus accurately locating the positions of the critical points on the minimal energy path and calculating the energies at the critical points. The proposed method is then applied to the study of the double well potential...

An adaptive string method is proposed based on the string method. In this method, a moving mesh method is adopted to control the tangent movement of mesh points. Bigger density of the mesh points near these states can be obtained by choosing an appropriate monitor function in the moving mesh method, thus accurately locating the positions of the critical points on the minimal energy path and calculating the energies at the critical points. The proposed method is then applied to the study of the double well potential system and the Mueller potential problem. The results show that the proposed method is a reliable numerical method for studying rare events in complex systems.

用移动网格方法控制网格点的切向运动,在弦方法的基础上提出了自适应弦方法.通过在移动网格方法中选择合适的控制函数,可使网格点密度在这些点附近比较大,从而能够准确地确定最小能量路径上临界点的位置和其上的能量值.将所提出的方法应用到双井势系统和Mueller势问题中,结果表明该方法是一种可靠的研究复杂系统中稀有事件的数值方法.

 
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