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Field modeling

Chandler D 1993 Gaussian field model of fluids with an application to polymeric fluid Phys. Rev. E 48 2989... [Pg.552]

Onsager s reaction field model in its original fonn offers a description of major aspects of equilibrium solvation effects on reaction rates in solution that includes the basic physical ideas, but the inlierent simplifications seriously limit its practical use for quantitative predictions. It smce has been extended along several lines, some of which are briefly sunnnarized in the next section. [Pg.837]

C) All mean-field models of electronic. structure require large corrections. Essentially all ab initio quantum chemistry approaches introduce a mean field potential F that embodies the average interactions among the electrons. The difference between the mean-field potential and the true Coulombic potential is temied [20] the "fluctuationpotentiar. The solutions Ef, to the true electronic... [Pg.2159]

The most elementary mean-field models of electronic structure introduce a potential that an electron at r would experience if it were interacting with a spatially averaged electrostatic charge density arising from the N- 1 remaining electrons ... [Pg.2159]

A) HOW THE MEAN-FIELD MODEL LEADS TO ORBITALS AND CONFIGURATIONS... [Pg.2162]

The one-electron additivity of the mean-field Hamiltonian gives rise to the concept of spin orbitals for any additive bi fact, there is no single mean-field potential different scientists have put forth different suggestions for over the years. Each gives rise to spin orbitals and configurations that are specific to the particular However, if the difference between any particular mean-field model and the fiill electronic... [Pg.2162]

Hamiltonian is Hilly treated, corrections to all mean-field results should converge to the same set of exact states. In practice, one is never able to treat all corrections to any mean-field model. Thus, it is important to seek particular mean-field potentials for which the corrections are as small and straightforward to treat as possible. [Pg.2163]

In the most connnonly employed mean-field models [25] of electronic structure theory, the configuration specified for study plays a central role in defining the mean-field potential. For example, the mean-field... [Pg.2163]

By expressing the mean-field interaction of an electron at r with the N- 1 other electrons in temis of a probability density pyy r ) that is independent of the fact that another electron resides at r, the mean-field models ignore spatial correlations among the electrons. In reality, as shown in figure B3.T5 the conditional probability density for finding one ofA - 1 electrons at r, given that one electron is at r depends on r. The absence of a spatial correlation is a direct consequence of the spin-orbital product nature of the mean-field wavefiinctions... [Pg.2163]

Before moving on to discuss metliods that go beyond the single-configuration mean-field model, it is important to examine some of the computational effort that goes into carrying out an SCE calculation. [Pg.2174]

It is only for smooth field models, in this sense, that partial differential equations relating species concentrations to position in space can be written down. However, a pore geometry which is consistent with the smooth... [Pg.64]

Of course, these shortcomings of the Wakao-Smith flux relations induced by the use of equations (8.7) and (8.8) can be removed by replacing these with the corresponding dusty gas model equations, whose validity is not restricted to isobaric systems. However, since the influence of a strongly bidisperse pore size distribution can now be accounted for more simply within the class of smooth field models proposed by Feng and Stewart [49], it is hardly worthwhile pursuing this."... [Pg.70]

Empirical Force Field Models Molecular Mechanics... [Pg.183]

A typical force field model for propane contains ten bond-stretching terms, eighteen angle-bending terms, eighteen torsional terms and 27 non-bonded interactions. [Pg.185]

Force Field Models for the Simulation of Liquid Water... [Pg.234]

The force-field model for ethanol contains C-O and O—H bond-stretching contributions in ethane thiol these are replaced by C—S and S—H parameters. Similarly, in ethanol there will be angle-bending terms due to C—O—H, C—C—O and H—C—O angles in ethane thiol these will be C—S—H, C—C—S and H—C—S. The torsional contribution will be modified appropriately, as will the van der Waals and electrostatic interactions (both those within the... [Pg.582]

If the species is charged then an appropriate Born term must also be added. The react field model can be incorporated into quantum mechanics, where it is commonly refer to as the self-consistent reaction field (SCRF) method, by considering the reaction field to a perturbation of the Hamiltonian for an isolated molecule. The modified Hamiltoniar the system is then given by ... [Pg.611]

In a related way, ensemble molecular dynamics derives a pharmacophore using restrained molecular dynamics for a collection of molecules. A force field model is set up so that none of the atoms in each molecule sees the atoms in ainy other molecule. This enables the molecules to be overlaid in space. A restraint term is included in the potential, which forces the appropriate atoms or functional groups to be overlaid in space. [Pg.669]

The Mean-Field Model, Which Forms the Basis of Chemists Pictures of Electronic Structure of Molecules, Is Not Very Accurate... [Pg.231]

To provide further insight why the SCF mean-field model in electronic structure theory is of limited accuracy, it can be noted that the average value of the kinetic energy plus the attraction to the Be nucleus plus the SCF interaction potential for one of the 2s orbitals of Be with the three remaining electrons in the s 2s configuration is ... [Pg.232]


See other pages where Field modeling is mentioned: [Pg.134]    [Pg.539]    [Pg.2161]    [Pg.2164]    [Pg.2166]    [Pg.2368]    [Pg.64]    [Pg.70]    [Pg.78]    [Pg.185]    [Pg.234]    [Pg.239]    [Pg.240]    [Pg.243]    [Pg.464]    [Pg.520]    [Pg.589]    [Pg.591]    [Pg.614]    [Pg.626]    [Pg.637]    [Pg.230]    [Pg.230]    [Pg.231]   


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AMBER force field, molecular modelling

Additive crystal-field model

Adoption of Central Field Model at Equilibrium

Agent-based models fields

Aggregation-field effect model

An Ionic Bonding Model - Introducing Crystal Field Theory

Angular overlap model ligand field theory

Anomalous diffusion field model

Applications of mesoscale field-based models

Belousov-Zhabotinskii reaction Field-Noyes model

Beltrami vector fields Rodrigues-Vaz model

Bragg-Williams mean-field lattice model

Building confidence in the mathematical models by calibration with a T-H-M field experiment

CHARMM force field, molecular modelling

CHARMM force-fields/model

Cavity fields model

Cavity, in reaction field models

Cellular ligand field model

Central field model

Comparative Molecular Field Analysis models

Complete-active space self-consistent field model

Complex ions crystal field model

Complex ions ligand field model

Computer tools field model

Concentration fields, model predictions

Continuous molecular fields models

Continuum models mean-field theories

Continuum reaction field model

Coordinate bond-bonding models crystal field theory

Coordinate bond-bonding models field theory

Crystal field model equilibria

Crystal field model isomerism

Crystal field model naming

Crystal field model paramagnetic

Crystal field model, failure

Crystal field parameters angular overlap model

Crystal field parameters point charge electrostatic model

Crystal field parameters simple overlap model

Crystal field theory angular overlap model

Crystal-field models

Direct field model

Effective field model

Electric field gradients, point-charge model

Electric field modeling

Electric polarization reaction field model

Electrostatic crystal field model

Empirical Force Field Models Molecular Mechanics

Equivalent internal field model

Eulerian Model Evaluation Field Study

Field Model of Tetrahedral and Octahedral Molecules

Field Studies to Support Model Validation

Field dissociation theoretical model

Field ionization classical model

Field model, unified, discussion

Field theory Landau free energy model

Field, Koros, Noyes model

Field-Gradient Force Model

Field-theoretic models

Field-theoretical models

Fields associated with the standard continuous model

Finite field model

Flow field models

Force Field Models for the Simulation of Liquid Water

Force Fields, Models and Solvation Approaches

Force field methods transition structure modelling

Force field methods, molecular modeling

Force field models, empirical

Force field models, empirical angle bending

Force field models, empirical bond stretching

Force field models, empirical cross terms

Force field models, empirical effective pair potentials

Force field models, empirical function

Force field models, empirical hydrogen bonding

Force field models, empirical parameters

Force field models, empirical simple

Force field models, empirical torsional terms

Force field models, empirical water simulation

Force field potentials modeling

Force fields molecular modeling

Force-field models, amorphous polymer

Gaussian field model

Gibbs free energy field model

Glass-transition temperature ligand field models

Grain growth phase field models

Ground water field validation models

Hamiltonians reaction field models

Hazards reentry, unified field model

High-field model

Homogeneous mean-field model

Homopolymer lattice model Self-consistent field

Ising model mean-field approximation

Jahn-Teller Effect in Crystal-Field Model

Lattice Field Model

Lattice model mean-field

Lattice models force field parameters

Ligand field model

Ligand field model complexes

Ligand field splitting molecular orbital model

Ligand field stabilization energies models

Ligand-field theory multiplet model

Longitudinal field photon models

Marcelja mean field model

Mean field lattice gas model

Mean field model order parameter, temperature dependence

Mean field model with active sites

Mean field theory Maier—Saupe model

Mean-field Zener model

Mean-field model magnetism

Mean-field model of gelation

Mean-field models

Mean-field theoretical model

Mean-field theory model

Mechanical modelling ligand field stabilization energy

Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds

Merck Modeling Force Field

Mesoscale field-based models, applications

Mesoscale field-based models, applications interaction of two grafted monolayers

Model oligothiophene field-effect transistors

Model unified field

Model with external magnetic field

Modeling Field Experiments

Modeling Petroleum Hydrocarbon Fate and Transport During a Field Experiment at Canadian Forces Base (CFB) Borden

Modeling of sound fields

Modeling substance field

Models field validation

Models solvent reaction field (SCRF

Modified field effect model, electrical

Modulated structures, mean field model

Molecular mean field model

Molecular modeling and force fields

Molecular modeling protein force fields

Molecular modelling field-based techniques

Molecular modelling force fields

Molecular orbitals ligand field models

Molecular-field model

Multiconfigurational self-consistent field MCSCF) model

Multiple-Random Fields term structure models

Octahedral complexes crystal field model

Onsager model—reaction field effects

Onsager reaction-field model

Periodic field model

Pesticides unified field model

Phase Field Modeling on Morphology Development

Phase-field modeling

Phase-field models

Polarizable Force Fields for Biomolecular Modeling

Polarizable continuum model reaction field

Poling fields, theoretical models

Polymer adsorption models in field calculations

Protein force fields model compounds

Pure central force field model

Quantum mechanical self-consistent reaction field models

Random transverse-field Ising model

Random-field Ising model

Reaction Field Models of Solvation

Reaction field models

Relevance of model systems to field studies

Renormalization-group theory field-theoretical models

Self consistent reaction field model SCRF)

Self-Consistent Reaction Field models

Self-consistent field , ground state model

Self-consistent field calculations models

Self-consistent field method reaction model, charge distribution

Self-consistent field model

Self-consistent field solvation model

Self-consistent mean field theory model

Self-consistent reaction field approach modelling solvent effects

Self-consistent reaction field model quantum mechanical SCRF models

Size effect field model

Solvation models reaction field

Solvent effects reaction-field model

Solvent reaction field modelling

Static self-consistent mean field models

Statistical models comparative molecular field analysis

Status of the Gaussian Electrostatic Model, a Density-Based Polarizable Force Field

Temperature field, solutal model

The Crystal Field Model

The Electric Field Gradient eq Point Charge Model

The Mean Field Model

The independent-electron model as a quantum field theory

The multiconfigurational self-consistent field model

The phase model for offshore field exploration and development

Theoretical Models for the Electric Field Poling

Theoretical force-field model

Transverse-field Ising model

Two-dimensional models of gravity and magnetic fields

Vibrational model force fields

Water force field models

Weiss-field model

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