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Energy method

Local Energy Methods. The effort needed to evaluate the integrals required in the variation and perturbation methods is large, and increases rapidly with increasing molecular complexity since the early days of quantum chemistry there has been [Pg.86]

046a Property Unconstrained accurate wavefn.50 Simple wavefn,52 Constraint on Dipole Total moment force Experiment [Pg.87]

F is the total force operator. b Quadrupole moments calculated at the centre of mass.  [Pg.87]

The gi are weighting factors. The number of points used in the sums is ideally small, and the relationship of the above expressions to those encountered in numerical integration should be obvious. The weighting factors gi and the points themselves n are in principle arbitrary, but it appears in practice that the results are unreliable unless they are carefully chosen. A review of some local energy calculations for small systems has been given by Frost et al.,56 but the method in all its different variants has so far enjoyed little application to molecular properties.57 [Pg.87]

Goodisman, Diatomic Interaction Potential Theory , Academic Press, New York, 1973, and references therein. [Pg.87]


Zhu J J and Cukier R I 1995 An imaginary energy method-based formulation of a quantum rate theory J. Chem. Phys. 102 4123... [Pg.898]

Cohen R E, Mehi M J and Papaconstantopouios D A 1994 Tight-binding totai-energy method for transition and nobie metais Phys. Rev. B 50 14 694-7... [Pg.2229]

Mehl M J and Papaconstantopoulos D A 1996 Applications of a tight-binding total-energy method for transition and noble metals Elastic constants, vacancies and surfaces of monatomic metals Phys. Rev. B 54 4519... [Pg.2229]

Lyubartsev A P, MartsInovskI A A, Shevkunov S V and Vorontsov-Velyamlnov P N 1992 New approach to Monte Carlo calculation of the free-energy—method of expanded ensembles J. Chem. Phys. 96... [Pg.2283]

Hansson T, J Mturelius and J Aqvist 1998. Ligand Binding Affinity Prediction by Linear InteracHor Energy Methods. Journal of Computer-Aided Molecular Design 12 27-35. [Pg.651]

The model contains a surface energy method for parameterizing winds and turbulence near the ground. Its chemical database library has physical properties (seven types, three temperature dependent) for 190 chemical compounds obtained from the DIPPR" database. Physical property data for any of the over 900 chemicals in DIPPR can be incorporated into the model, as needed. The model computes hazard zones and related health consequences. An option is provided to account for the accident frequency and chemical release probability from transportation of hazardous material containers. When coupled with preprocessed historical meteorology and population den.sitie.s, it provides quantitative risk estimates. The model is not capable of simulating dense-gas behavior. [Pg.350]

The analysis to find the fiber buckling load in each mode is based on the energy method described by Timoshenko and Gere [3-31], The buckling criterion is that the change in strain energy for the fiber, AUf, and for the associated matrix material, AUf, is equated to the work done by the fiber force, AW, during deformation to a buckled state, that is,... [Pg.174]

Henry L. Langhaar, Energy Methods in Applied Mechanics, John Wiley, NeW ork, 1962 (also Krieger, Malabar, Florida, 1982). [Pg.330]

Van den Berg, A. C. 1985. The Multi-Energy method—A framework for vajxir cloud explosion blast prediction. J. of Haz. Mat. 12 1-10. [Pg.144]

The short summary of these results is that none of these model chemistries is very accurate at modeling this process in toto. Some of them achieve good results on either the component dissociation energies or the final value of AH, but no method does well for all of them. Not even QCISD(T) at the very large 6-311+G(3df) basis set Ls adequate. A compound energy method is required to successfully address thus problem. We will see such a solution in the next chapter. ... [Pg.138]

Application of a New Tight-Binding Total Energy Method to 4-d Transition Metals and Compounds... [Pg.253]

We presented selected results from a new tight-binding total energy method that accurately predicts ground state properties of transition and noble metals, and successfully extended to transition metal carbides. [Pg.258]

Estimates of the norm of the transition operator. Stability considerations are connected with the use of a new method based on the estimation of the norm for the operator of transition from one layer to another. This method actually falls within the category of energy methods. [Pg.404]

We thus have shown that under conditions (26) inequality (14) is sufficient for the stability of scheme (la) in the space Ha, that is, relation (29) occurs. Let us stress that the requirement of self-adjointness of the operator B is necessary here, while the energy method demands only the positivity of B and no more. [Pg.408]

By means of the energy method the reader can derive on his/her own an a priori estimate for the error z = y — uhy exactly the same reasoning as before with further reference to the property of summarized approximation. On this basis the convergence of additive schemes can be obtained through such an analysis. [Pg.642]

Formation of Nanoemulsions by Low-Energy Methods and Their Use as Templates for the Preparation of Polymeric Nanoparticles... [Pg.165]

The formation of ethylcellulose nanoemulsions by a low-energy method for nanoparticle preparation was reported recently. The nanoemulsions were obtained in a water-polyoxyethylene 4 sorbitan monolaurate-ethylcellulose solution system by the PIC method at 25 °C [54]. The solvent chosen for the preparation of the ethylcellulose solution was ethyl acetate, which is classed as a solvent with low toxic potential (Class 3) by ICH Guidelines [78]. Oil/water (O/W) nanoemulsions were formed at oil/ surfactant (O/S) ratios between 30 70 and 70 30 and water contents above 40 wt% (Figure 6.1). Compared with other nanoemulsions prepared by the same method, the O/S ratios at which they are formed are high, that is, the amount of surfactant needed for nanoemulsion preparation is rather low [14]. For further studies, compositions with volatile organic compound (VOC) contents below 7 wt% and surfactant concentrations between 3 and 5 wt% were chosen, that is, nanoemulsions with a constant water content of 90% and O/S ratios from 50 50 to 70 30. [Pg.167]

Sole, I., Maestro, A., Gonzalez, C., Solans, C. and Gutierrez, J.M. (2006) Optimization of nano-emulsion preparation by low-energy methods in an ionic surfactant system. Langmuir, 22 (20), 8326-8332. [Pg.171]

Caldero, G., Garcfa-Celma, M.J. and Solans, C. (2011) Formation of polymeric nano-emulsions by a low-energy method and their use for nanoparticle preparation. Journal of Colloid and Interface Science, 353, 406-411. [Pg.173]


See other pages where Energy method is mentioned: [Pg.274]    [Pg.157]    [Pg.165]    [Pg.227]    [Pg.601]    [Pg.601]    [Pg.654]    [Pg.654]    [Pg.210]    [Pg.403]    [Pg.696]    [Pg.174]    [Pg.289]    [Pg.64]    [Pg.383]    [Pg.702]    [Pg.314]    [Pg.341]    [Pg.165]    [Pg.166]    [Pg.166]    [Pg.168]    [Pg.170]    [Pg.172]    [Pg.174]   
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See also in sourсe #XX -- [ Pg.64 ]

See also in sourсe #XX -- [ Pg.71 , Pg.100 , Pg.102 ]




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A Method for Evaluating Energy Improvement Options

Activation energy graphical method

Alternative methods for restricted energy ranges

Angular overlap method interaction energy

Animal calorimetry methods for measuring heat production and energy retention

Approximation methods second-order energy)

Available energy methods

Average energy denominator method

Bending energies, force field methods

Bioluminescence resonance energy transfer methods

Bond Dissociation Energies and Kinetic Methods

Bond dissociation energy experimental methods

CHARMM free energy methods

Cartesian coordinates energy minimisation methods

Complex energy level method

Composite Energy Methods

Composite methods for energy calculations

Computational methods Excess free energy

Computational studies free energy perturbation methods

Condensation or low energy emulsification methods

Configuration interaction method, energy

Configuration interaction method, energy water

Conformational energy methods

Control of Hazardous Energy—Lockout/Tagout and Alternative Methods

Correlation Methods for Kinetic Data Linear Free Energy Relations

Correlation energy methods

Coupled cluster method potential energy surfaces

Determination of Apparent Activation Energy by Kissinger Method

Determination of Bond Dissociation Energies by Electron Impact and Spectroscopic Methods

Determination of Bond Dissociation Energies by Kinetic Methods

Determination of Bond Dissociation Energies by Thermal Equilibrium Methods

Direct fracture energy method

Disposal methods energy recovery from

Dynamic electron correlation energy accurate estimation method

EOMCC method vertical excitation energy

Electrostatic energies force field methods

Energies, calculated by ab initio methods

Energy , free minimization method

Energy Balance Method for Orifice Discharge

Energy Calibration The Schmitt Method

Energy Ensemble method

Energy Method for Stability of Superposed Fluids

Energy Performance Index (EPI) Method

Energy balance method

Energy band method, insufficiency

Energy bands, definition methods

Energy based methods

Energy conserving method

Energy decomposition method

Energy deposition, alternative methods

Energy distribution functions numerical methods

Energy distribution method

Energy gradient method

Energy levels angular overlap method

Energy loss method

Energy method, stability

Energy minimisation methods

Energy minimisation methods Newton-Raphson

Energy minimisation methods applications

Energy minimisation methods derivative

Energy minimization method, packing

Energy minimization methods

Energy minimization methods Shell model

Energy partition method

Energy performance index method

Energy representation method

Energy representation thermodynamic integration methods

Energy sudden methods

Energy-Band Methods

Energy-correcting methods

Energy-linearized methods

Energy-selective Spectroscopic Methods

Energy-volume method

Estimate of Conjugation, Hyperconjugation, and Aromaticity with the Energy Decomposition Analysis Method

Excess Gibbs-energy Methods

Excitation energy transfer quenching method

Extended Huckel method total energy

Flattening the Energy Distribution Multicanonical Sampling and Related Methods

Force field methods energy comparisons

Force field methods energy types

Force field methods reactive energy surfaces

Force field methods stretch energies

Force field methods torsional energies

Force-field methods, calculation of molecular structure and energy

Free Energy Perturbation Methods with Quantum Energies

Free Energy Perturbation methods

Free energy calculations linear response method

Free energy calculations methods

Free energy calculations rapid methods, approximate

Free energy calculations simulation methods

Free energy derivatives method

Free energy histogram methods

Free energy methods

Free energy methods simulation techniques

Free energy methods thermodynamic integration

Free energy methods thermodynamic perturbation

Free energy minimisation method

Free energy perturbation and thermodynamic integration methods

Free energy profile method

Free energy slow growth method

Free energy weighted histogram analysis method

Free-energy calculations expanded ensemble methods

Free-energy expansion method

Free-energy functional method, interface

Free-energy functional method, interface solutions

Free-energy profiles, computation methods

Free-energy profiles, computation polynomial quadrature method

General Energy Saving Methods in the Plant Systems

General Requirements upon the Methods for Calculating Potential Energy Surfaces

Global optimization method potential-energy surface

Hartree-Fock method energy calculations

Hartree-Fock method energy minimization

Hartree-Fock-Slater method total energy calculations

High Energy method

High-energy emulsification methods

Hydrogen bonding complex energy levels method

Kinetic energy measurement methods

LMTO-ASA Methods Part II Total Energy

Laser methods, energy-level diagrams

Lattice energy calculation Monte Carlo methods

Linear free energy relationship method

Linear free energy relationship method solvents, effect

Linear free-energy-related estimation methods

Linear interaction energy method

Linear solvation energy method

Linear solvation energy relationship methods

Linear-response free energy method

Low-energy electron diffraction methods

Lower bound method energy

Method energy inequality

Method energy partitioning

Method for calculating potential energy surfaces

Method, 320 Force field energy

Methods Based on Free Energies

Methods of Energy Input

Minimum energy method , direct

Molecular structure and energy, calculation of, by force-field methods

Nano-emulsion formation by low energy methods

Nano-emulsion formation by low energy methods and functional properties

Nonadiabatic methods potential energy surface

Nonequilibrium Work Free Energy Methods

Nuclear energy double resonance method

Numerical methods energy balance method

PART 2 ENERGY SYSTEM ASSESSMENT METHODS

Papers Dealing with Methods for Computing Lattice Energies

Physical Methods and Energy Calculations

Potential Energy Surface Based on QM Methods

Potential energy surface Pulse method

Potential energy surface based methods

Potential energy surfaces computational methods

Potential energy surfaces electronic structure methods

Potential energy surfaces force field methods

Potential energy surfaces methods

Potential energy surfaces surface-hopping method

Potential energy surfaces, calculation perturbation methods

Potential energy truncation methods

Projection method, moment free energy

Quantum Monte Carlo method correlation energy

Quantum mechanics methods potential energy surface based

Quantum methods using potential energy surfaces

Rayleigh Ritz energy method

Reactivity linear free energy relationship method

Real-energy method

Resonance energies direct variational methods

Resonance energy Hiickel method

Schematic Representation of the Energies Generated by Atomic Spectroscopic Methods

Self-consistent field method total energy

Semiempirical molecular orbital method repulsive energy

Skewing Momenta Distributions to Enhance Free Energy Calculations from Trajectory Space Methods

Solvation Energies by Free-Energy Perturbation Methods

Solvation free energy continuum methods

Strain energy release rate method

Supermolecule method, interaction energy

Superposition method, potential energy

Superposition method, potential energy surfaces

Surface-hopping method, nonadiabatic quantum potential energy surfaces

Symmetry energy Green function method

TNO multi-energy method

Temperature-dependent electron tunneling. Methods of determining the activation energy

The Gibbs Energy First and Second Law Methods

The Gibbs Energy Third Law Method

The Gibbs Free Energy Method

The Linear Interaction Energy (LIE) Method

Theoretical Methods for Free Energy Calculations

Theoretical Methods to Compute the Dispersion Energy

Theoretical methods potential-energy surface

Total atomization energies extrapolation methods

Total energy difference method

Total energy in the Hartree-Fock method

Variation method excited state energies

Variation method ground state energy

Virtual Work Equation, Variational Methods and Energy Principles

Weighted Probe Interaction Energy Method

Zero point vibrational energy methods

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