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Energy structure

Figure Bl.4.8. Top the lowest-energy structures of water clusters, from n = 2 -6. Bottom a sample... Figure Bl.4.8. Top the lowest-energy structures of water clusters, from n = 2 -6. Bottom a sample...
Pople J A 1973 Theoretical models for chemistry Energy, Structure, and Reactivity ed D W Smith and W B McRae (New York Wiley) p 51-67... [Pg.2200]

Sometimes you need only a tjuick survey of the available low energy structures ii ear a known or suspected in in ini urn. Wh eii you... [Pg.80]

If there are negative fretinencies in an IR spectrum, it is a sign that you are not at a minimum energy structnre. A valid minimum energy structure possesses only positive frequencies. [Pg.144]

Hg. 6.13 Minimum energy structure for water dimer with TIP3P model... [Pg.341]

The most ambitious approaches to the protein folding problem attempt to solve it from firs principles (ab initio). As such, the problem is to explore the coirformational space of th molecule in order to identify the most appropriate structure. The total number of possibl conformations is invariably very large and so it is usual to try to find only the very lowes energy structure(s). Some form of empirical force field is usually used, often augmente with a solvation term (see Section 11.12). The global minimum in the energy function i assumed to correspond to the naturally occurring structure of the molecule. [Pg.533]

A related study was the exhaustive enumeration of the global minimum energy structure for all iP possible sequences of the HP model described in Section 10.3.1 [Li et al. 1996 Ihis showed that 4 75% of these sequences have a unique ground state (i.e. just on... [Pg.567]

What is the MM3 enthalpy of formation at 298.15 K of styrene Use the option Mark all pi atoms to take into account the conjugated double bonds in styrene. Is the minimum-energy structure planar, or does the ethylene group move out of the plane of the benzene ring ... [Pg.168]

With Lammerstma and Simonetta in 1982, we studied the parent six-coordinate diprotonated methane (CH/ ), which has two 2e-3c bonding interactions in its minimum-energy structure (Cid- On the basis of ab initio calculations, with Rasul we more recently found that the seven-coordinate triprotonated methane (CHy ) is also an energy minimum and has three 2e-3c bonding interactions in its minimum-energy structure 3 ). These results indicate the general importance of 2e-3c bonding in protonated alkanes. [Pg.157]

Transition structures can be dehned by nuclear symmetry. For example, a symmetric Spj2 reaction will have a transition structure that has a higher symmetry than that of the reactants or products. Furthermore, the transition structure is the lowest-energy structure that obeys the constraints of higher symmetry. Thus, the transition structure can be calculated by forcing the molecule to have a particular symmetry and using a geometry optimization technique. [Pg.127]

Figure 6 Steps in automated assignment. (1) Select the lowest energy structures from iteration / — 1 that are used to interpret the spectra. (2) For each peak, list all possible assignments compatible with the resonances within a frequency mnge. (3) Extract a distance for each assignment possibility from the ensemble of structures. (4) Use the distances to assign ambiguous NOEs. (5) Calibrate the peak volumes to obtain distance restraints. (6) Calculate structures based on the new restraints. Figure 6 Steps in automated assignment. (1) Select the lowest energy structures from iteration / — 1 that are used to interpret the spectra. (2) For each peak, list all possible assignments compatible with the resonances within a frequency mnge. (3) Extract a distance for each assignment possibility from the ensemble of structures. (4) Use the distances to assign ambiguous NOEs. (5) Calibrate the peak volumes to obtain distance restraints. (6) Calculate structures based on the new restraints.

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See also in sourсe #XX -- [ Pg.521 ]

See also in sourсe #XX -- [ Pg.68 ]

See also in sourсe #XX -- [ Pg.521 ]




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Activated complexes, energy levels structure

Activation energy structure-dependent desorption

Application of linear free energy relationships to elucidate E2 transition state structure

Atomic Structure and Spectra-quantization of Energy

Atomic structure electron energy levels

Band-structure energy, definition

Binding energy differences structures

Bond energies structure determination with

Bulk water, potential energy surfaces , structural

CARBOHYDRATES GIVE STRUCTURE AND ENERGY

Carbon structure activation energies

Cationic clusters lowest-energy structure

Cohesive energy structure

Comparing Energies of Structurally Different Molecules

Confined atoms, electronic structure energy values

Confined atoms, electronic structure orbital energies

Correlation, effects structural isomer energies

Crystal structure prediction lattice energy calculation

Crystal structure prediction lattice energy minimization

Cytosine lowest energy structures

Diamond, crystal structure energy bands

Dielectric elastomer minimum energy structure

Dissociation constant final structure energy

Dissociation energy Lewis structure

ELNES (energy loss near-edge structure

Electron Energy Loss Near Edge Structure

Electron Energy Loss Spectroscopy as a Tool to Probe the Electronic Structure in Intermetallic Alloys

Electron energy-loss near-edge structure ELNES)

Electronic Energy Structure

Electronic Structure and Energy Transfer in Solid a-Sexithienyl

Electronic Structure. Potential Energy Functions

Electronic energy increment structure

Electronic structure calculations vertical ionization energy

Electronic structure energy accuracy

Electronic structure energy levels

Electronic structure minimum energy path calculations

Electronic structure molecular potential energy surfaces

Electronic structure representation energy value

Energy Band Structure, Optical Properties, and Spectroscopic Phenomena of a-BN

Energy Barrier Reactions. Structural Modelling

Energy Calculations and Crystal Structure Predictions

Energy Calculations and Structure Predictions

Energy Collection in Nonlinear Structures

Energy Minima, Force Constants and Structure Correlation

Energy analysis, structure-dependent

Energy and Structural Consequences in Real Systems

Energy band structure

Energy band-structure diagram

Energy coupling between chemical structures

Energy ethylene structure

Energy fine-structure splitting

Energy level Atomic structure

Energy level diagram molecular structure

Energy level structure

Energy level structure computational methodology

Energy level structure quantum dots

Energy level structure summary

Energy levels Lewis structures

Energy rotational structure

Energy spectrum periodic-orbit structures

Energy structure and

Energy structure, electroluminescent

Energy structure, electroluminescent polymers

Energy temporal structure

Energy-band structure approximation

Energy-band structure of poly

Energy-level fine structure

Energy-loss near-edge structures

Energy-minimized monolayer structure

Energy-minimized structure

Energy-refined structures

Entropy electronic structure calculations, free energy

Equilibrium core structure and energy

Exploring the potential-energy surface for solid-state structures

Extended Energy-Loss Fine Structure

Extended X-ray Energy Loss Fine Structure

Extended energy- loss fine structure EXELFS)

Fabrication Techniques for Micro Structured Energy Generation Systems

Force-field methods, calculation of molecular structure and energy

Free Energy and Structure

Free energy minimization, secondary structure prediction

Free energy predictions electronic structure calculations

Free-ion energy level structure for

Funnel structure, potential energy surfaces

Gibbs free energy structure

Global minimum-energy structure

High-energy intermediate structure

High-resolution electron energy loss surface structure

Hydrocarbon layer model structure energy

Hydrogen molecular bond energy structure

Inherent structure property, potential energy

Interface structures, energy levels

Isotactic structures energy calculations

Isotope effect on solvation Helmholtz energy and structural aspects of aqueous solutions

Kinetic energy radical structures

Large Kinetic Consequences of Remote Changes in Enzyme or Substrate Structure Intrinsic Binding Energy and the Circe Effect

Lattice energies, ionic liquid structure

Local minimum-energy structures

Lowest energy structures

Mean turbulent energy structure

Medium-energy electron diffraction, surface structure

Metastable — Stable Structural Transformation Energies for Nitride and Carbide Phases

Micro Structured Fuel Processors for Energy Generation

Minimum energy structure

Minimum energy structure , protein

Modelling the TS as a Minimum Energy Structure

Molecular energy atomic structure

Molecular structure and energy

Molecular structure and energy calculation of, by force-field

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

Molecular structure and potential energy

Multiplet structures one-electron MO energy levels

Native protein structures energy components

Natural Lewis structure energy

Necessary Basics Elements, Isotopes, Ions, Chemical Reactions, Energy Metabolism, and Bacterial Structures

Polyatomic systems energy level structure

Polypeptide energy-band structure

Potential Energy Surface Molecular Structure, Transition States, and Reaction Paths

Potential energy calculations, molecular structure determination

Potential energy curves, electronic structure

Potential energy function structures

Potential energy surface electronic structure, global surfaces

Potential energy surface structure

Potential energy surface transition structures

Potential energy surfaces electronic structure methods

Potential energy surfaces structural analysis

Potential energy surfaces structural effects

Potential-energy surfaces saddle-point structure

Potential-energy surfaces solid-state structures

Protein structures bond energy fluctuation

Protein structures energy

Protein-energy malnutrition structure

Quantitative structure-property energy descriptors

Quantitative structure-property total interaction energy

Quantitative structure-retention energy values

Reflection high-energy electron diffraction surface structure

Resonance energy transfer structure

Serves a Structural Function Despite Its Similarity in Composition to the Energy-Storage Polysaccharides

Solar energy structure

Solvation energy models structure prediction

Structural Simulation using Pair Potentials Energy Calculation

Structural complexity, active sites reaction free energy

Structural energies of solids

Structural energy

Structural energy difference theorem

Structure and Atomization Energy

Structure and Energy of Diffuse Interfaces

Structure and Energy of Grain Boundaries

Structure and Resonance Energy of Benzene A First Look at Aromaticity

Structure and energy parameters

Structure of Thiouracils and Their Lower-Energy Tautomers

Structure prediction techniques free energy modeling

Structure prediction techniques potential energy models

Structure simulation modelling energy minimisation

Structure-Free Energy Relationship

Structure-based free energy relationships

Structure-energy correlation

Structure-energy relationship

Structure-resonance energy

Structure-resonance energy relationships

Structured process energy/exergy flow

Structured process energy/exergy flow diagram

Structures and bond energies

Structures energy used

Supramolecular structures interaction energy

Surface Electron Energy Loss Fine Structure

Surface electron energy loss line structure

Surface energies of cubic diamond structure compounds

Surface extended energy loss fine structure

Surface structure, binding energy

Syndiotactic structures energy calculations

The Components of Consciousness Awareness, Energy, Structures

The Energy Band Structure

The Energy-Band Structure of Polyethylene

The Principle of Structure-Energy Correlation

The structural energy difference theorem

Thermal energies and the structures of molecules

Total Energy and Structural Properties

Transition Structures on a Potential Energy Surface

Transition energy ranges structure spectroscopy

VSEPR minimum-energy structures

Zero-point energy crystal structure

Zinc, crystal structure energy

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