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Potential structure

A single stable stnictnre may not adequately represent the propel tics of a m olecuIc. You should in vcstigale a Hollzrnan n distribution of thermally accessible potential structures. [Pg.15]

In all these examples, the importance of good simulation and modeling cannot be stressed enough. A variety of methods have been used in this field to simulate the data in the cases studies described above. Blander et al. [4], for example, used a semi-empirical molecular orbital method, MNDO, to calculate the geometries of the free haloaluminate ions and used these as a basis for the modeling of the data by the RPSU model [12]. Badyal et al. [6] used reverse Monte Carlo simulations, whereas Bowron et al. [11] simulated the neutron data from [MMIM]C1 with the Empirical Potential Structure Refinement (EPSR) model [13]. [Pg.134]

While reviewing the operation of measuring and transformation devices based on distributed potential structures utilizing the decelerating (reflective) and accelerating field areas (fig. 4), the problem of its operation... [Pg.153]

There has been some interest in another weak ligand, N2 (9). The Fe+-N2 bond dissociation energy (136) has been determined to be 10.5 2 kcal mol-1 and a linear structure was suggested for the [CoN2]+ ion. Some later work has involved the calculation of the potential structures of other [MN2]+ ions. Thus the ground state... [Pg.371]

Fig. 26. Potential structure of a poly(ethyleneoxide) functional hyperbranched polyesteramide... Fig. 26. Potential structure of a poly(ethyleneoxide) functional hyperbranched polyesteramide...
The versatility of such stereoregulating systems is demonstrated in the polymerization of 1,3-butadiene where all four of the potential structures, isotactic-1,2-, syndiotactic-1,2-, trans-, A-, and cis-, A-, can be synthesized in relatively pure form using different catalyst systems. [Pg.150]

Thompson, H. Soper. A.K. Buchanan, P. Aldiwan, N. Creek, J.L. Koh, C.A. (2006). Methane hydrate formation and decomposition Structural studies via neutron diffraction and empirical potential structure refinement. J. Chem. Phys., 124 (16), Art. No. 164508. [Pg.57]

The crystals of akaganeite are not microporous. Micropores observed by TEM are considered to be due to irradiation in the electron beam (Galbrait et al., 1979 Naono et al., 1982). Open ended, cylindrical, interparticular micropores have been reported these arose as a result of alignment of the rod-like crystals into parallel arrays (Paterson and Tait, 1977). Akaganeite does possess a potential structural microporosity arising from the presence of 0.21-0.24 nm across tunnels in the structure. At room... [Pg.104]

Redox Potential-structure Relationships in Coordination Compounds... [Pg.77]

I 3 Redox Potential-structure Relationships in Coordination Compounds Tab. 2 Values of the Pi ligand parameter for ligand L ... [Pg.82]

Further developments will undoubtedly follow, but one should not expect to reach a single and simple overall redox potential-structure relationship with a universal use in Coordination Chemistry, in preference to a number of relationships with a lower generality that conceivably will deal more appropriately with correspondingly more restricted areas of application. [Pg.106]

Figure 2.3 Cation-anion (a) and cation-cation (b) center-of-mass radial distribution functions determined by empirical potential structure refinement from neutron diffraction studies of [C CjImlCl, [CiCjIm][PF ], and [CjCjIm][Tf2N]. (From Acc. Chem. Res., 40,1146-1155,2007. With permission.)... Figure 2.3 Cation-anion (a) and cation-cation (b) center-of-mass radial distribution functions determined by empirical potential structure refinement from neutron diffraction studies of [C CjImlCl, [CiCjIm][PF ], and [CjCjIm][Tf2N]. (From Acc. Chem. Res., 40,1146-1155,2007. With permission.)...
Figure 1.7 (See color insert following page 414.) Probability densities determined by empirical potential structure refinement from neutron diffraction studies of [CjCiImllPF ]. Densities are for (a) [PF l and (b) [CiCiIm]+ around a central anion. Figure 1.7 (See color insert following page 414.) Probability densities determined by empirical potential structure refinement from neutron diffraction studies of [CjCiImllPF ]. Densities are for (a) [PF l and (b) [CiCiIm]+ around a central anion.
Figure 2.8 (See color insert following page 414.) Probability densities determined by empirical potential structure refinement from neutron diffraction studies of [CjCiIm][Pp5] containing 33 mol% benzene. Densities are for (a) [PF ]", (b) benzene, and (c) [CjCjIm]+ around a central cation. Surfaces are drawn to encompass the top 25% of ions within 8 A for the anion and benzene and 10 A for the cation. (From Dee-tlefs, M., Hardacre, C., Nieuwenhuyzen, M., Sheppard, O., and Soper, A. K., /. Phys. Chem. B, 109, 1593-1598,2005. With permission.)... Figure 2.8 (See color insert following page 414.) Probability densities determined by empirical potential structure refinement from neutron diffraction studies of [CjCiIm][Pp5] containing 33 mol% benzene. Densities are for (a) [PF ]", (b) benzene, and (c) [CjCjIm]+ around a central cation. Surfaces are drawn to encompass the top 25% of ions within 8 A for the anion and benzene and 10 A for the cation. (From Dee-tlefs, M., Hardacre, C., Nieuwenhuyzen, M., Sheppard, O., and Soper, A. K., /. Phys. Chem. B, 109, 1593-1598,2005. With permission.)...
Soper, A.K., Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water, Mol. Phys., 99, 1503-1516,2001. [Pg.95]


See other pages where Potential structure is mentioned: [Pg.107]    [Pg.107]    [Pg.34]    [Pg.120]    [Pg.197]    [Pg.84]    [Pg.456]    [Pg.126]    [Pg.56]    [Pg.263]    [Pg.352]    [Pg.362]    [Pg.537]    [Pg.25]    [Pg.234]    [Pg.44]    [Pg.176]    [Pg.346]    [Pg.77]   


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Adenine, electrostatic potential map structure

Appearance potential spectroscopy fine structure

Bulk water, potential energy surfaces , structural

Cathodic protection continued structure/electrolyte potentials

Crystal structure prediction intermolecular potential

Cytosine, electrostatic potential map structure

Dichlorocarbene, electronic structure electrostatic potential map

Effective fragment potential structures

Electron Appearance Potential Fine Structure

Electronic Structure. Ionization Potential. Dipole Moment

Electronic Structure. Potential Energy Functions

Electronic structure full-potential methods

Electronic structure molecular potential energy surfaces

Empirical Potential Structure

Empirical Potential Structure Refinement

Empirical potential structure refinement EPSR)

Empirical potential structure refinement models

Ethylene, electrostatic potential maps structure

Exploring the potential-energy surface for solid-state structures

Extended appearance potential fine structur

Extended appearance potential fine structure

Extended structures intramolecular potential functions

Full potential linearized augmented plane wave structures

Funnel structure, potential energy surfaces

Guanine, electrostatic potential map structure

High-potential iron proteins structure

Histidine, electrostatic potential map structure and properties

Inherent structure property, potential energy

Ionization potentials vibrational structure

Lennard-Jones potentials liquid structure simulation studies

Molecular structure and potential energy

Nanocrystalline structures electrode potential

Nerves, electric potential structure

Oxidation potentials structural effects

Pair potentials and structural stability

Poly anion structures redox potentials

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 structure acrylates

Potential structure resonance

Potential wells structural-dynamical model elastic

Potential-energy surfaces saddle-point structure

Potential-energy surfaces solid-state structures

Potentials asymptotic structure

Potentials of Mean Force and Solvent Structure

Protein structure local backbone potential

Protein structure statistical database potentials

Pyrrolidine, electrostatic potential structure

Quantitative structure-activity relationships potentially applicable

Quantum-effective pair potential structures

Redox potential-structure relationships

Redox potentials structure

Relativistic effective core potentials structure

Searching for Potential Structures

Secondary protein structure size-dependent potential

Single structure potential

Slater potential asymptotic structure

Structural Simulation using Pair Potentials Energy Calculation

Structural homeomorphism between p and the nuclear potential

Structural transition mechanisms, potential

Structural transition mechanisms, potential clusters

Structure Dependence of Ionization Potentials

Structure potential functions

Structure prediction techniques potential energy models

Structure simulation models using interatomic potentials

Structure simulation models using pair potentials

Structure-Function Correlations High Potential Iron Problems

Structure-Function Correlations in High Potential Iron Problems

Tertiary protein structure size-dependent potential

The Electronic Structure-Based Explicit Polarization (X-Pol) Potential

Thymine, electrostatic potential structure

Transition Structures on a Potential Energy Surface

Transition structure potential surface scans

Water potential-depending structure

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