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Group Contributions to the Solvation Free Energy from MST Continuum Calculations
the Solvation Free Energy MST Continuum Calculations
2010/10/18
Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partition coefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. ...
The Density of States and Band Gap of Liquid Water by Sequential Monte Carlo/Quantum Mechanics Calculations
Liquid Water Sequential Monte Carlo/Quantum Mechanics Calculations DOS EG
2010/10/18
Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations. The density of states (DOS) and HOMO-LUMO gap (EG) of liquid water have been determine...
How Round is Round? On Accuracy in Complex Dielectric permittivity calculations: A Finite-Size Scaling Approach
Dielectric mixtures composite materials the finite element method finite size scaling
2010/4/13
Accuracy in complex dielectric permittivity calculations in binary dielectric mixtures in two-dimensions are reported by taking into account the shape of the inclusion phase. The dielectric permittivi...
Calculations of nonlinear spectra of liquid Xe. I. Third-order Raman response
nonlinear spectra liquid Xe Third-order Raman response
2014/9/24
The microscopic interactions and dynamics probed by third-order Raman spectroscopy in an atomic liquid ~Xe! are explored within the Drude oscillator model, both numerically and analytically. Many-body...
Calculations of nonlinear spectra of liquid Xe. II. Fifth-order Raman response
nonlinear spectra liquid Xe Fifth-order Raman response
2014/9/24
The polarization dependence and temporal profile of the fifth-order Raman response function and corresponding correlation function in liquid Xe are studied both analytically and numerically. Based on ...
The Single Step VMHNC Calculations for Liquid Alkali Metals in the Inverse Problem
liquid metals inverse potentials VMHNC theory
2010/4/13
An effective pair potential f (r) for liquid alkali metals close totheir melting points is extracted from an experimental structure factor using the inverse method based on the variational modified hy...
IBA-1 Calculations of E2/M1 Mixing Ratios and Quadrupole Moments in 154Gd
IBA-1 deformation parameter quadrupole moment mixing ratios
2010/4/15
In this study the Interacting Boson Approximation is applied in its basic form (IBA-1) to the calculation of gamma-ray E2/M1 multipole mixing ratios and quadrupole moments [Q( 2+ )] of electromagnetic...
Lattice Dynamical Calculations for the Co-Fe Alloys
Launay Angular force frequency distribution ion-ion intreactions
2010/4/15
Lattice dynamical calculations are performed on Co0.92-Fe0.08 alloy with fcc structure. The de Launay Angular force (DAF) model is used to represent the ion-ion intreactions, and the long-range ion-el...
Mixed Layering of Illite-Smectite: Results from High-Resolution Transmission Electron Microscopy and Lattice-Energy Calculations
HRTEM-AEM Illite-Smectite Lattice-Energy Calculations Mixed Layering Polar 2:1 Layers
2011/12/6
Abstract: Mixed layering of illite-smectite was studied both experimentally, by using high-resolution transmission electron microscopy (HRTEM) and analytical electron microscopy (AEM), and theoretical...
First principles calculations on the high-pressure behavior of magnesite
First principles calculations high-pressure behavior magnesite
2012/4/1
The equation of state and high pressure (>200 GPa) behavior of magnesite were investigated
using first principles pseudopotential calculations based upon density functional theory within the
general...
Calculations of fluid-ternary solid solution equilibria: An application of the Wilson equation to fluid-(Fe,Mn,Mg)TiO3 equilibria at 600 °C and 1 kbar
Calculations fluid-ternary solid solution equilibria application Wilson equation fluid-(Fe,Mn,Mg)TiO3 equilibria 600 °C 1 kbar
2012/4/1
The Wilson equation (Wilson 1964) is applied to (Fe,Mn,Mg)TiO solid solutions for obtaining
the mixing properties of the ternary solid solution at 600 ?C and 1 kbar. The present study utilizes data
...
Adsorption of Monovalent Organic Cations on Sepiolite: Experimental Results and Model Calculations
Adsorption Model Crystal Violet Methylene Blue Sepiolite
2011/12/8
Abstract: Adsorption of neutral organic molecules and the monovalent organic cations methylene blue (MB) and crystal violet (CV) to sepiolite was determined experimentally and investigated by an adsor...
Full multiple scattering calculations of the X-ray absorption near edge structure at the magnesium K-edge in pyroxene
Full multiple scattering calculations X-ray absorption magnesium K-edge
2012/3/31
We present a comparison between XANES experiments and full multiple-scattering cal-culations at the magnesium K-edge for two pyroxenes, diopside and enstatite, for which Mg atoms are only in the M1 si...
Adsorption of Benzyltrimethylammonium and Benzyltriethylammonium on Montmorillonite: Experimental Studies and Model Calculations
Basal Spacing Benzylalkylammonium Adsorption Cation Adsorption Model Ionic Strength Montmorillonite
2011/12/22
Abstract: The adsorption of the monovalent organic cations benzyltrimethylammonium (BTMA) and benzyltriethylammonium (BTEA) to montmorillonite was studied as a function of their concentrations and ion...
Electronic Structure of Optimized SimHn Clusters: MINDO3 and AM1 Calculations
Electronic structure clusters semiempirical methods
2010/4/19
We have investigated the electronic structure of optimized hydrogenated silicon microclusters. SimHn (m=2,3,5,6; n = 4,6) have been investigated. The calculations were performed using both MINDO3 and ...