搜索结果: 1-15 共查到“化学 correlation”相关记录16条 . 查询时间(0.089 秒)
New Paper Published in Nature Communications titled, “Exact exchange-correlation potentials from ground-state electron densities”
Published titled Exact potentials electron densities
2019/10/10
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a ...
Modeling Spatial Correlation of DNA Deformation: DNA Allostery in Protein Binding
Modeling Spatial Correlation DNA Deformation DNA Allostery Protein Binding
2014/9/24
We report a study of DNA deformations using a coarsegrained mechanical model and quantitatively interpret the allosteric effects in protein−DNA binding affinity. A recent single-molecule study (...
About diffusion in porous medium: the role of the correlation length
current transient electrochemical crystallization reaction diffusion kinetics porous systems
2012/5/29
In this paper we develop a model to describe the diffusion process in a porous medium. For the observed decrease in current yield, we propose other causes than difference in diffusivity, which we cons...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
Practical Data Correlation of Flashpoints of Binary Mixtures by a Reciprocal Function: The Concept and Numerical Examples
Flashpoint binary mixtures reciprocal function data approximation
2011/8/11
Abstract: Simple data correlation of flashpoint data of binary mixture has been developed on a basic of rational reciprocal function. The new approximation requires has only two coefficients and needs...
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...
专著信息
书名
“Two-dimensional (2D) correlation analysis of variable-temperature Fourier-transform infrared spectra of polyamide 6”
语种
英文
撰写或编译
作者
Weixin Gu,Peiyi Wu*(武培怡) and Yuliang Yang
第一作者单位
出版社
ACTA C...
专著信息
书名
Correlation of infinite dilution activity coefficients of solvents in polymer solutions using connectivity indices
语种
英文
撰写或编译
作者
J. He,Chongli Zhong
第一作者单位
出版社
Eur. Polym. J.,
出版地
出版日期
2003年
...
专著信息
书名
Correlation of Henry’s constants of nonpolar and polar solutes in molten polymers using connectivity indices
语种
英文
撰写或编译
作者
Chongli Zhong,C. Yang and Q. Li
第一作者单位
出版社
Ind. Eng. Chem. Res.,
出版地...
专著信息
书名
Great Framework Variation of Polymers in the Manganese(Ⅱ) Maleate/a,a'-Diimine System: Syntheses,Structures, and Magneto-Structural Correlation,
语种
英文
撰写或编译
作者
C. Ma,C. Chen,Q. Liu,F. Chen,D. ...
Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies
Electron Affinities Solvation Energies Redox Potentials of Some Chalcones
2010/4/19
Experimental and theoretical investigations were carried out on 2 sets of chalcones. Set 1 has an OH group on ring A and Set 2 does not, and both have different substituents on ring B at different pos...
Aging correlation functions of the interrupted fractional Fokker-Planck propagator
Aging correlation functions the interrupted fractional Fokker-Planck propagator
2014/9/24
The authors explore aging in a general semi-Markov process with arbitrary waiting time distributions and discuss the role of trapping phenomenon in glasses in determining the waiting time distribution...
Gaussian factorization of hydrodynamic correlation functions and mode-coupling memory kernels
Gaussian factorization hydrodynamic correlation functions mode-coupling memory kernels
2014/9/24
A simple method to determine mode-coupling memory functions in generalized Langevin equations is obtained by explicitly expressing the random force of the slow hydrodynamic modes in terms of pair inte...
Semiclassical approximations to quantum dynamical time correlation functions
Semiclassical approximations quantum dynamical time correlation functions
2014/9/24
Semiclassical approximations for quantum time correlation functions are presented for both electronically adiabatic and nonadiabatic dynamics along with discussions of the operator ordering and the cl...
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...