期刊文献+
共找到76,974篇文章
< 1 2 250 >
每页显示 20 50 100
A New Technique for Constructing Higher-order Iterative Methods to Solve Nonlinear Systems
1
作者 XIAO Xiaoyong 《应用数学》 北大核心 2025年第3期762-774,共13页
In this paper,a new technique is introduced to construct higher-order iterative methods for solving nonlinear systems.The order of convergence of some iterative methods can be improved by three at the cost of introduc... In this paper,a new technique is introduced to construct higher-order iterative methods for solving nonlinear systems.The order of convergence of some iterative methods can be improved by three at the cost of introducing only one additional evaluation of the function in each step.Furthermore,some new efficient methods with a higher-order of convergence are obtained by using only a single matrix inversion in each iteration.Analyses of convergence properties and computational efficiency of these new methods are made and testified by several numerical problems.By comparison,the new schemes are more efficient than the corresponding existing ones,particularly for large problem sizes. 展开更多
关键词 Systems of nonlinear equation Order of convergence higher-order method Extended Newton iteration Computational efficiency
在线阅读 下载PDF
APPLICATIONS OF HIGHER-ORDER UPWIND SCHEME FOR PROJECTILES IN TRANSONIC FLOW
2
作者 鞠玉涛 郑亚 武晓松 《兵工学报》 EI CAS CSCD 北大核心 2000年第1期-,共3页
针对弹丸跨音速粘性绕流流场进行了数值仿真研究,并与实验进行了对比。数值仿真的控制方程为雷诺平均的Navier-Stokes方程,湍流模型采用Baldwin-Lomax模型,应用了四阶的MUSCL TVD格式。结果表明,该方法可以取得高清晰度的流场结构。
关键词 TVD格式 NAVIER-STOKES方程 弹丸流动 APPLICATIONS OF higher-order UPWIND SCHEME FOR
在线阅读 下载PDF
兼顾能力与知识状态的Higher-Order CD-CAT选题方法
3
作者 席崇钦 涂冬波 蔡艳 《江西师范大学学报(自然科学版)》 CAS 北大核心 2022年第2期111-117,共7页
Higher-order CD-CAT的选题方法是传统单目标(即只对知识状态自适应)选题方法,这将导致被试能力的测量精度不高.基于此,在高阶模型和PWKL选题方法的框架下,该文开发了适用于Higher-order CD-CAT的新选题方法,该方法在选题时能同时兼顾... Higher-order CD-CAT的选题方法是传统单目标(即只对知识状态自适应)选题方法,这将导致被试能力的测量精度不高.基于此,在高阶模型和PWKL选题方法的框架下,该文开发了适用于Higher-order CD-CAT的新选题方法,该方法在选题时能同时兼顾能力和知识状态.实验结果表明:与传统选题方法相比,新选题方法的能力和知识状态估计精度都更高,并且在题库安全性上也具有明显的优势. 展开更多
关键词 双目标CD-CAT 高阶模型 higher-order CD-CAT 选题方法
在线阅读 下载PDF
Typical adaptive neural control for hypersonic vehicle based on higher-order filters 被引量:4
4
作者 ZHAO Hewei LI Rui 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2020年第5期1031-1040,共10页
A typical adaptive neural control methodology is used for the rigid body model of the hypersonic vehicle. The rigid body model is divided into the altitude subsystem and the velocity subsystem. The proportional integr... A typical adaptive neural control methodology is used for the rigid body model of the hypersonic vehicle. The rigid body model is divided into the altitude subsystem and the velocity subsystem. The proportional integral differential(PID) controller is introduced to control the velocity track. The backstepping design is applied for constructing the controllers for the altitude subsystem.To avoid the explosion of differentiation from backstepping, the higher-order filter dynamic is used for replacing the virtual controller in the backstepping design steps. In the design procedure,the radial basis function(RBF) neural network is investigated to approximate the unknown nonlinear functions in the system dynamic of the hypersonic vehicle. The simulations show the effectiveness of the design method. 展开更多
关键词 hypersonic vehicle adaptive neural control higher-order filter differential explosion
在线阅读 下载PDF
Higher-order electroelastic modelling of piezoelectric cylindrical nanoshell on elastic matrix
5
作者 Xiao-ping Huang Peng-fei Hu Mohammad Arefi 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2022年第5期781-796,共16页
This paper develops electro-elastic relations of functionally graded cylindrical nanoshell integrated with intelligent layers subjected to multi-physics loads resting on elastic foundation.The piezoelectric layers are... This paper develops electro-elastic relations of functionally graded cylindrical nanoshell integrated with intelligent layers subjected to multi-physics loads resting on elastic foundation.The piezoelectric layers are actuated with external applied voltage.The nanocore is assumed in-homogeneous in which the material properties are changed continuously and gradually along radial direction.Third-order shear deformation theory is used for the description of kinematic relations and electric potential distribution is assumed as combination of a linear function along thickness direction to show applied voltage and a longitudinal distribution.Electro-elastic size-dependent constitutive relations are developed based on nonlocal elasticity theory and generalized Hooke’s law.The principle of virtual work is used to derive governing equations in terms of four functions along the axial and the radial directions and longitudinal electric potential function.The numerical results including radial and longitudinal displacements are presented in terms of basic input parameters of the integrated cylindrical nanoshell such as initial electric potential,small scale parameter,length to radius ratio and two parameters of foundation.It is concluded that both displacements are increased with an increase in small-scale parameter and a decrease in applied electric potential. 展开更多
关键词 higher-order shear deformation theory Electro-elastic bending Functionally graded materials Size-dependent analysis Nonlocal parameter Cylindrical nano shell
在线阅读 下载PDF
Denisov-type quasi-optical mode converter forhigher-order asymmetric volume mode gyrotron
6
作者 Wang Bin Liu Yunlong +2 位作者 Wang Hu He Hong Chen Jing 《强激光与粒子束》 EI CAS CSCD 北大核心 2016年第7期89-96,共8页
The principle and design method of Denisov-type quasi-optical mode converter is investigated indetail.The operation process of the Denisov-type launcher is analyzed by applying the geometrical optics,andthe Gaussian-l... The principle and design method of Denisov-type quasi-optical mode converter is investigated indetail.The operation process of the Denisov-type launcher is analyzed by applying the geometrical optics,andthe Gaussian-like field distribution achieved on the waveguide wall is also derived.The method for designing arippled-wall launcher is proposed on the basis of coupled mode theory.A simulation code for Denisov-type qua-si-optical mode converter GQOMC-D is developed based on coupled mode theory,vector diffraction integrationand physical optics,which is compared to the design parameters and experimental results reported in literaturefor its validity.According to this code,a Denisov-type quasi-optical mode converter used in 110 GHz TE22.6mode gyrotron oscillators is designed.Simulation results indicate that a Gaussian-like beam is obtained at theoutput window with a scalar content of 98.4%and a conversion efficiency of 94.7%. 展开更多
关键词 GYROTRON quasi-optical MODE converter Denisov-type LAUNCHER coupled MODE theory
在线阅读 下载PDF
On the higher-order thermal vibrations of FG saturated porous cylindrical micro-shells integrated with nanocomposite skins in viscoelastic medium
7
作者 Zeinab Soleimani-Javid Ehsan Arshid +1 位作者 Saeed Amir Mahdi Bodaghi 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2022年第8期1416-1434,共19页
Since the multi-layered structures are widely used nowadays, and due to interesting applications of cylindrical shells, this study is dedicated to analyzing free vibrational behaviors of functionally graded saturated ... Since the multi-layered structures are widely used nowadays, and due to interesting applications of cylindrical shells, this study is dedicated to analyzing free vibrational behaviors of functionally graded saturated porous micro cylindrical shells with two nanocomposite skins. Based on Biot's assumptions, constitutive relations for the core are presented and effective properties of the skins are determined via the rule of mixture. A sinusoidal theory is used to capture the shear deformation effects, and to account for the scale effects, the modified couple stress theory is employed which suggests a material length-scale parameter for predicting the results in small-dimension. With the aid of extended form of Hamilton's principle for dynamic systems, differential equations of motion are extracted. Fourier series functions are used to obtain natural frequencies and after validating them, a set of parametric studies are carried out. The results show the significant effects of porosity and Skempton coefficient, pores placement patterns, CNTs addition and distribution patterns, temperature variations, material length-scale parameter and viscoelastic medium on the natural frequencies of the microstructure. The outcomes of this work could be used to design and manufacture more reliable micro cylindrical structures in thermo-dynamical environments. 展开更多
关键词 Vibration analysis Cylindrical shells Saturate porous materials Nanocomposite materials Carbon nanotubes Sinusoidal shear deformation theory Viscoelastic medium
在线阅读 下载PDF
A series of iridium(Ⅲ)complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties:A density functional theory study
8
作者 QIN Zhengkun PAN Zicong +2 位作者 TIAN Hui ZHANG Wanyi SONG Mingxing 《无机化学学报》 北大核心 2025年第6期1235-1244,共10页
We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic ligh... We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic lightemitting diode(OLED)materials.By utilizing electronic structure,frontier molecular orbitals,minimum single-line absorption,triplet excited states,and emission spectral data derived from the density functional theory,the usefulness of these Ir(Ⅲ)complexes,including(piq)_(2)Ir(acac),(piq)_(2)Ir(tmd),(piq)_(2)Ir(tpip),(fpiq)_(2)Ir(acac),(fpiq)_(2)Ir(tmd),and(fpiq)_(2)Ir(tpip),in OLEDs was examined,where piq=1-phenylisoquinoline,fpiq=1-(4-fluorophenyl)isoquinoline,acac=(3Z)-4-hydroxypent-3-en-2-one,tmd=(4Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,and tpip=tetraphenylimido-diphosphonate.These complexes all have low-efficiency roll-off properties,especially(fpiq)_(2)Ir(tpip).Some researchers have successfully synthesized complexes extremely similar to(piq)_(2)Ir(acac)through the Suzuki-Miyaura coupling reaction. 展开更多
关键词 density functional theory organic light-emitting diodes luminescent materials Ir(Ⅲ)complexes
在线阅读 下载PDF
A new theory for determining large deformation area of roof at intersection and verification analysis
9
作者 WU Yi-yi GAO Yu-bing +2 位作者 MA Xiang ZHANG Xing-xing HE Man-chao 《Journal of Central South University》 2025年第2期656-677,共22页
The intersection is a widely used traffic line structure from the shallow tunnel to the deep roadway,and determining the subsidence hidden danger area of the roof is the key to its stability control.However,applying t... The intersection is a widely used traffic line structure from the shallow tunnel to the deep roadway,and determining the subsidence hidden danger area of the roof is the key to its stability control.However,applying traditional maximum equivalent span beam(MESB)theory to determine deformation range,peak point,and angle influence poses a challenge.Considering the overall structure of the intersection roof,the maximum equivalent triangular plate(METP)theory is proposed,and its geometric parameter calculation formula and deflection calculation formula are obtained.The application of the two theories in 18 models with different intersection angles,roadway types,and surrounding rock lithology is verified by numerical analysis.The results show that:1)The METP structure of the intersection roof established by the simulation results of each model successfully determined the location of the roof’s high displacement zone;2)The area comparison method of the METP theory can be reasonably explained:①The roof subsidence of the intersection decreases with the increase of the intersection angle;②The roof subsidence at the intersection of different roadway types has a rectangular type>arch type>circular type;③The roof subsidence of the intersection with weak surrounding rock is significantly larger than that of the intersection with hard surrounding rock.According to the application results of the two theories,the four advantages of the METP theory are compared and clarified in the basic assumptions,mechanical models,main viewpoints,and mechanism analysis.The large deformation inducement of the intersection roof is then explored.The J 2 peak area of the roof drives the large deformation of the area,the peak point of which is consistent with the center of gravity position of the METP.Furthermore,the change in the range of this peak is consistent with the change law of the METP’s area.Hence,this theory clarifies the large deformation area of the intersection roof,which provides a clear guiding basis for its initial support design,mid-term monitoring,and late local reinforcement. 展开更多
关键词 roadway intersection roof deformation equivalent span theory triangular plate structure numerical analysis stress partial tensor
在线阅读 下载PDF
基于反脆弱发展理论的我国基层医疗卫生服务干预策略研究——以慢性病管理为例
10
作者 姜睿 常广明 +6 位作者 徐玲玲 周雨涵 魏馨睿 杨敏 岳露 黄吕桩 王永晨 《中国全科医学》 北大核心 2026年第1期17-23,共7页
慢性病的高发病率和持续增长的患病率是我国面临的重大健康问题和严峻挑战。本文基于反脆弱发展理论,探讨我国基层医疗卫生服务干预策略,为进一步优化慢性病防控管理提供重要参考。本文系统梳理了基层医疗卫生服务体系在应对慢性病管理... 慢性病的高发病率和持续增长的患病率是我国面临的重大健康问题和严峻挑战。本文基于反脆弱发展理论,探讨我国基层医疗卫生服务干预策略,为进一步优化慢性病防控管理提供重要参考。本文系统梳理了基层医疗卫生服务体系在应对慢性病管理时呈现的脆弱性,包括医疗资源不均衡、政策落地难、信息化建设有待加强和专业人员匮乏等问题。创新性引入反脆弱发展理论,强调基层医疗卫生服务系统在面对不确定性和压力时,应通过适应和改进不断增强自身能力,并提出一系列基于反脆弱发展理论的干预措施,如通过跨学科团队协作和信息技术集成提供个性化健康服务,强化风险识别与健康教育,通过多层次干预措施全面降低慢性病风险,提高家庭医生签约服务的灵活性和适应性,优化政策支持与资源配置,建立科学的评估和改进机制。本文旨在通过构建灵活适应、持续优化的基层医疗卫生服务体系,提高慢性病管理质量,进而改善居民健康水平和生活质量。 展开更多
关键词 疾病管理 慢性病 基层医疗卫生服务 慢性病管理 反脆弱发展理论 干预策略 脆弱性
在线阅读 下载PDF
环的相对于余遗传Torsion Theory的Jacobson根
11
作者 赵文正 《河南师范大学学报(自然科学版)》 CAS CSCD 1996年第4期5-8,共4页
本文推广了环论中拟正则左理想的概念,引入τ-拟正则左理想的概念,给出环的相对于余遗传Torsiontheory的Jacobson根的元素刻划.
关键词 τ-小子模 τ-拟正则左理想 余遗传 Torsion theory
在线阅读 下载PDF
浅议社会表象理论(Social Representation Theory)在旅游学研究中的应用 被引量:50
12
作者 应天煜 《旅游学刊》 CSSCI 北大核心 2004年第1期87-92,共6页
旅游作为一门跨多个学科领域的应用科学,其学科发展往往会涉及社会学、心理学、人类学、地理学等各相关学科的研究成果。而目前旅游学研究中具体实证研究有余而基础理论工作相对不足的局面已经阻碍了旅游学作为一个学科体系的确立、完... 旅游作为一门跨多个学科领域的应用科学,其学科发展往往会涉及社会学、心理学、人类学、地理学等各相关学科的研究成果。而目前旅游学研究中具体实证研究有余而基础理论工作相对不足的局面已经阻碍了旅游学作为一个学科体系的确立、完善和向前发展。本文试对社会心理学中新兴的“社会表象理论”(Social Representation Theory)以及近年来国外学术界将该理论引入旅游学研究的基本情况作一个简单的介绍,以期能够为国内旅游学界的相关研究工作起到一点参考作用。 展开更多
关键词 社会表象理论 旅游学 旅游目的地 社区参与
在线阅读 下载PDF
哈密盆地绿洲区地下水污染预警研究
13
作者 姜凤 周金龙 +4 位作者 周殷竹 刘江涛 曾妍妍 刘钰 丁启振 《地学前缘》 北大核心 2026年第1期179-192,共14页
地下水污染预警对于识别重点防控区域、保障地下水资源安全具有重要意义。以新疆哈密盆地绿洲区为研究对象,构建涵盖地下水固有脆弱性、污染荷载与功能价值的污染风险综合评价体系,并采用敏感度分析验证模型合理性。在此基础上,采用熵权... 地下水污染预警对于识别重点防控区域、保障地下水资源安全具有重要意义。以新疆哈密盆地绿洲区为研究对象,构建涵盖地下水固有脆弱性、污染荷载与功能价值的污染风险综合评价体系,并采用敏感度分析验证模型合理性。在此基础上,采用熵权TOPSIS方法评估地下水水质现状,结合典型监测井数据分析水质变化趋势。进一步引入博弈论综合权重法,耦合水质现状、变化趋势与污染风险三类指标,划分预警等级。结果表明:(1)研究区地下水污染风险整体较低,较高与高风险区域占比为9.7%,高风险区包气带岩性以砂砾石为主、透水性强,人类活动密集、地下水开采强度大且受到面源与点源污染的共同作用;(2)水质现状结果显示,Ⅳ类与Ⅴ类水占比为10.1%,地下水质量主要受到水文地质条件与人类活动双重因素影响。水质变化整体呈改善趋势,水质恶化区域仅占5.4%,工农业污染及生活污水排放是其主要驱动因素;(3)预警等级以无警和轻警等级为主,高警及重警区域占比为5.3%,可归纳为自然因素主导型、人类活动主导型和复合影响型。研究所构建的基于博弈论综合权重的地下水污染预警方法有效提升了预警等级划分的客观性与空间连续性,可为区域地下水污染分区防控与重点治理区识别提供理论依据与方法支撑。 展开更多
关键词 地下水污染预警 污染风险 脆弱性 博弈论 新疆哈密盆地
在线阅读 下载PDF
The Dynamic Equivalence Translation Theory in Film Name Translation 被引量:1
14
作者 郑晓云 《陕西师范大学学报(哲学社会科学版)》 CSSCI 北大核心 2004年第S2期415-417,共3页
Eugene Nida’s dynamic equivalence translation theory has become a mainstream in translation theory field, and is found applied in various fields. The paper is to discuss its application in translating foreign film na... Eugene Nida’s dynamic equivalence translation theory has become a mainstream in translation theory field, and is found applied in various fields. The paper is to discuss its application in translating foreign film names. 展开更多
关键词 Dynamic EQUIVALENCE TRANSLATION theory FOREIGN FILM NAME Chinese version
在线阅读 下载PDF
规划设计学中的调查分析法14—数量化Ⅰ类(Quantification Theory Type Ⅰ) 被引量:1
15
作者 章俊华 《中国园林》 2003年第9期47-50,共4页
回归及重回归分析和预测,被广泛地应用于各个行业中。但是,有些相当于回归分析中的说明变数,不是数量数据,而是非数量数据,例如:影响入园人数的因素有星期(平日、休日)、天气状况(晴天、阴天、雨雪天等)、季节(春、夏、秋、冬)等。这些... 回归及重回归分析和预测,被广泛地应用于各个行业中。但是,有些相当于回归分析中的说明变数,不是数量数据,而是非数量数据,例如:影响入园人数的因素有星期(平日、休日)、天气状况(晴天、阴天、雨雪天等)、季节(春、夏、秋、冬)等。这些因素因为不是“量”的数据,所以不能用回归或重回归等方法进行分析和预测,但这种情况在规划设计的调查中经常出现,所以数量化Ⅰ类,可以帮助人们进行与回归分析和预测相同的分析,这是十分有效的一种分析方法。 展开更多
关键词 风景园林 规划设计学 调查 数量化I类
在线阅读 下载PDF
Improvement method for the combining rule of Dempster-Shaferevidence theory based on reliability 被引量:8
16
作者 WangPing YangGenqing 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2005年第2期471-474,F003,共5页
An improvement method for the combining rule of Dempster evidence theory is proposed. Different from Dempster theory, the reliability of evidences isn't identical; and varies with the event. By weight evidence acc... An improvement method for the combining rule of Dempster evidence theory is proposed. Different from Dempster theory, the reliability of evidences isn't identical; and varies with the event. By weight evidence according to their reliability, the effect of unreliable evidence is reduced, and then get the fusion result that is closer to the truth. An example to expand the advantage of this method is given. The example proves that this method is helpful to find a correct result. 展开更多
关键词 data fusion RELIABILITY Dempster-Shafer evidence theory.
在线阅读 下载PDF
Theory of random energy analysis for train derailment 被引量:13
17
作者 向俊 曾庆元 娄平 《Journal of Central South University of Technology》 2003年第2期134-139,共6页
Three fundamental problems in the calculation of train derailment abroad and at home were pointed out and the solutions to these problems were presented. The theory of random energy analysis for train derailment was s... Three fundamental problems in the calculation of train derailment abroad and at home were pointed out and the solutions to these problems were presented. The theory of random energy analysis for train derailment was suggested. The main contents of this theory are as follows: geometric criterion of derailment; method of random energy analysis of transverse vibration of train track system; mechanism of derailment and energy increment criterion for derailment evaluation; calculation of the entire derailment course of train. This theory is used to calculate a case of freight train derailment, which corresponds to an actually occurring accident. Another derailment test, in which the train is judged not to be derailed, is calculated and the maximum vibration response is well correspond to the test results. And the effectiveness and practicability of the theory are proved by the two calculated cases. 展开更多
关键词 DERAILMENT RANDOM energy analysis theory TRAIN TRANSVERSE VIBRATION
在线阅读 下载PDF
Chemical Concepts from Density Functional Theory 被引量:3
18
作者 LIU Shubin ZHANG Xiaojuan 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第6期563-566,共4页
Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and comp... Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued. 展开更多
关键词 CHEMICAL Concepts DENSITY FUNCTIONAL theory
在线阅读 下载PDF
Distributed power control algorithm based on game theory for wireless sensor networks 被引量:5
19
作者 Na Chengliang Lu Dongxin +1 位作者 Zhou Tingxian Li Lihong 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2007年第3期622-627,共6页
Energy saving is the most important issue in research and development for wireless sensor networks. A power control mechanism can reduce the power consumption of the whole network. Because the character of wireless se... Energy saving is the most important issue in research and development for wireless sensor networks. A power control mechanism can reduce the power consumption of the whole network. Because the character of wireless sensor networks is restrictive energy, this paper proposes a distributed power control algorithm based on game theory for wireless sensor networks which objects of which are reducing power consumption and decreasing overhead and increasing network lifetime. The game theory and OPNET simulation shows that the power control algorithm converges to a Nash Equilibrium when decisions are updated according to a better response dynamic. 展开更多
关键词 wireless sensor networks power control game theory CONVERGENCE
在线阅读 下载PDF
Chemical Reactivity Description in Density-Functional and Information Theories 被引量:2
20
作者 NALEWAJSKI Roman F. 《物理化学学报》 SCIE CAS CSCD 北大核心 2017年第12期2491-2509,共19页
In Quantum Information Theory(QIT) the classical measures of information content in probability distributions are replaced by the corresponding resultant entropic descriptors containing the nonclassical terms generate... In Quantum Information Theory(QIT) the classical measures of information content in probability distributions are replaced by the corresponding resultant entropic descriptors containing the nonclassical terms generated by the state phase or its gradient(electronic current). The classical Shannon(S[p]) and Fisher(I[p]) information terms probe the entropic content of incoherent local events of the particle localization, embodied in the probability distribution p, while their nonclassical phase-companions, S[ Φ ] and I[ Φ ], provide relevant coherence information supplements.Thermodynamic-like couplings between the entropic and energetic descriptors of molecular states are shown to be precluded by the principles of quantum mechanics. The maximum of resultant entropy determines the phase-equilibrium state, defined by "thermodynamic" phase related to electronic density,which can be used to describe reactants in hypothetical stages of a bimolecular chemical reaction.Information channels of molecular systems and their entropic bond indices are summarized, the complete-bridge propagations are examined, and sequential cascades involving the complete sets of the atomic-orbital intermediates are interpreted as Markov chains. The QIT description is applied to reactive systems R = A―B, composed of the Acidic(A) and Basic(B) reactants. The electronegativity equalization processes are investigated and implications of the concerted patterns of electronic flows in equilibrium states of the complementarily arranged substrates are investigated. Quantum communications between reactants are explored and the QIT descriptors of the A―B bond multiplicity/composition are extracted. 展开更多
关键词 Density-functional theory Donor-acceptor system Electronegativity equalization and electron flows Information theory Markov chains PHASE-EQUILIBRIA
在线阅读 下载PDF
上一页 1 2 250 下一页 到第
使用帮助 返回顶部