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A Theory of Intervalence Band Stark Effects
urea aggregation temperature effect orientational distribution
2016/5/24
The response of an intervalence band to an applied electric field, called an intervalence band Stark effect, is considered in detail. Because the application of an electric field to a symmetric mixed-...
Probing Excited State Electron Transfer by Resonance Stark Spectroscopy.II.Theory and Application
Excited State Electron Resonance Stark Spectroscopy Theory Application
2016/5/23
A theory of the resonance Stark effect data reported in part 1 (preceding paper in this issue) is developed. The model used involves a weak charge resonance interaction between the excited state of an...
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
Theory of polarizable liquid crystals: Optical birefringence
polarizable liquid crystals Optical birefringence
2014/9/24
The theory of polarizable anisotropic fluids is developed on the basis of a model fluid consisting of anisotropic Drude oscillators with embedded permanent dipoles. A matrix theory is developed. The d...
Stochastic theory of large-scale enzyme-reaction networks: Finite copy number corrections to rate equation models
Stochastic theory large-scale enzyme-reaction networks Finite copy number corrections
2011/8/18
Abstract: Chemical reactions inside cells occur in compartment volumes in the range of atto- to femtolitres. Physiological concentrations realized in such small volumes imply low copy numbers of inter...
Nonadditive hard-sphere fluid mixtures. A simple analytical theory
Nonadditive hard-sphere fluid mixtures simple analytical theory Statistical Mechanics
2011/8/18
Abstract: We construct a non-perturbative fully analytical approximation for the thermodynamics and the structure of non-additive hard-sphere fluid mixtures. The method essentially lies in a heuristic...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
Theory of Nonequilibrium Coherent Transport Through
an Interacting Mesoscopic Region Weakly Coupled to Electrodes
nonequilibrium coherent
transport mesoscopic system
2007/8/15
2003Vol.40No.3pp.369-374DOI:
Theory of Nonequilibrium Coherent Transport Through
an Interacting Mesoscopic Region Weakly Coupled to Electrodes
ZHU Yu,1 LIN Tsung-Han,1 and SUN Qin...
专著信息
书名
Density functional theory study of the B6, B6, B6- and B62-, clusters.
语种
英文
撰写或编译
作者
J. Ma,Z. H. Li,K. N. Fan,M. F. Zhou
第一作者单位
出版社
Chemical Physics Letters, 372, 708-716(2003)
出版地
出版日期
2003年...
Quantum-Classical Correspondence in Response Theory
Quantum-Classical Correspondence Response Theory
2014/9/24
The correspondence principle between the quantum commutator^A;^ B and the classical Poisson brackets@fA; Bg is examined in the context of response theory. The classical response function is obtaine...
Quantum coherence in nonlinear optical processes: theory and possible application to control of chemical reaction and quantum computation
Chirping Multi-photon absorption Population inversion Quantum control Decoherence
2014/9/24
Phase dependence in nonlinear optical processes reveals an intriguing interplay between the phase coherence of a short laser pulse and the laser-induced quantum wave-packet dynamics, which cannot be o...
On the Türker Angles in the Theory of Total p-Electron Energy
Türker Angles Theory Total p-Electron Energy
2010/6/30
The Türker angles q, a and b are quantities invented by Lemi Türker, and are used in the theory of total p-electron energy (E) of unsaturated conjugated hydrocarbons. We report here expressions for q,...
A unified framework for quantum activated rate processes. I. General theory
A unified framework quantum activated rate processes General theory
2014/9/24
It is shown that several existing quantum reaction rate theories can be unified around a single mathematical framework. These theories include the high temperature parabolic barrier approximation, the...
A theory for time correlation functions in liquids is developed based on the optimized quadratic approximation for liquid state potential energy functions. The latter approximation leads to the rigoro...
A scaling and mapping theory for excess electrons in simple fluids
A scaling and mapping theory excess electrons simple fluids
2014/9/24
A simple scaling argument is proposed to understand the localization of excess electrons in simple fluids and to interpolate numerical results of path integral simulations and reference interaction si...