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Properties atomic

Bonds Single bonds are omitted double, triple, and aromatic bonds are indicated by the symbols " = " and " ", respectively. In contrast to SMILES, aromaticity is not an atomic property,... [Pg.29]

Two other atomic properties have been used in the definition of atom type, thereby increasing its fuzziness relative to that in the ap and tt descriptors - atomic log P contribution (yielding hydrophobic pairs, hps, and torsions, hts) and partial atomic charges (charge pairs, cps, and charge torsions, cts). [Pg.311]

When additivity of atomic properties is valid then the skeleton S disappears and Eq. (1) can be rewritten as Eq. (2). [Pg.320]

For any molecule, additivity of atomic properties requires as many variables as there are different atom types contained in the molecule. For example, for acetic add, C2H+O2, three different atomic increments are needed, one each for a carbon, a hydrogen, and an oxygen atom. [Pg.321]

Clearly, simple additivity of atom properties will no longer suffice, as the contribution of an atom will diminish the hirther it is away from the atom whose property has to be estimated. In the following, we present two methods of accounting for the influence of one atom on another, attenuated over the distance between the two atoms. [Pg.329]

Figure 8-4. Comparison of 3D autocorrelation vectors of o-, m-, and j-xylene (without hydrogen atoms) Atomic property p = 1. Figure 8-4. Comparison of 3D autocorrelation vectors of o-, m-, and j-xylene (without hydrogen atoms) Atomic property p = 1.
This theoretical foundation of electron diffraction as given by Wierl [26] and modification of this equation partly following suggestions made by Soltzberg and Wilkins [27] gives Eq. (24), with the atomic property p for the atoms i and j, a reciprocal distance s, and the distance tu between the atoms i and j. [Pg.415]

The chirality code of a molecule is based on atomic properties and on the 3D structure. Examples of atomic properties arc partial atomic charges and polarizabilities, which are easily accessible by fast empirical methods contained in the PETRA package. Other atomic properties, calculated by other methods, can in principle be used. It is convenient, however, if the chosen atomic property discriminates as much as possible between non-equivalent atoms. 3D molecular structures are easily generated by the GORINA software package (see Section 2.13), but other sources of 3D structures can be used as well. [Pg.420]

Each combination of four atoms (A, B. C. and D) is characterized by two parameters, e and e.. As for the CICC, is a parameter that depends on atomic properties and on distances, and is calculated by Eq. (27), with r, again being the sum of bond lengths between atoms on the path with the minimum number of bond counts. However c is now a geometric parameter (dependent on the conformation)... [Pg.423]

Figure 8-11. iD structure and representation offcoccia) versus u for (fi)-4 and [S)-4 at two different conformations (a and b) sampled at 50 evenly separated values between -0,100 e A and i-0.100 e A. Partial atomic charge was used as the atomic property. [Pg.425]

By including characteristic atomic properties, A. of atoms i andj, the RDF code can be used in different tasks to fit the requirements of the information to be represented. The exponential term contains the distance r j between the atoms i andj and the smoothing parameter fl, which defines the probability distribution of the individual distances. The function g(r) was calculated at a number of discrete points with defined intervals. [Pg.502]

Molecules are usually represented as 2D formulas or 3D molecular models. WhOe the 3D coordinates of atoms in a molecule are sufficient to describe the spatial arrangement of atoms, they exhibit two major disadvantages as molecular descriptors they depend on the size of a molecule and they do not describe additional properties (e.g., atomic properties). The first feature is most important for computational analysis of data. Even a simple statistical function, e.g., a correlation, requires the information to be represented in equally sized vectors of a fixed dimension. The solution to this problem is a mathematical transformation of the Cartesian coordinates of a molecule into a vector of fixed length. The second point can... [Pg.515]

This coding is performed in three steps (cf Chapter 8) First the 3D coordinates of the atoms arc calculated using the structure generator CORINA (COoRdlNAtes). Subsequently the program PETRA (Parameter Estimation for the Treatment of Reactivity Applications) is applied for calculating physicochemical properties such as charge distribution and polarizability. The 3D information and the physicochemical atomic properties are then used to code the molecule. [Pg.531]

If the secondary ion component is indeed negligible, the measured SNMS ion currents will depend only on the ionizing mode, on the atomic properties of the sputtered atoms, and on the composition of the sputtered sample. Matrix characteristics will have no effect on the relative ion currents. SNMS analysis also provides essentially complete coverage, with almost all elements measured with equal facility. All elements in a chemically complex sample or thin-film structure will be measured, with no incompleteness due to insensitivity to an important constituent element. Properly implemented SNMS promises to be a near-universal analytical method for solids analysis. [Pg.573]

The AIM facility in Gaussian can be used to predict a variety of atomic properties based on this theory. We will use it to compute atomic charges and bond order for the ally cation. [Pg.198]

Table 3.1 Atomic properties of hydrogen (protium), deuterium, and tritium... Table 3.1 Atomic properties of hydrogen (protium), deuterium, and tritium...
The Group 1 elements are soft, low-melting metals which crystallize with bee lattices. All are silvery-white except caesium which is golden yellow "- in fact, caesium is one of only three metallic elements which are intensely coloured, the other two being copper and gold (see also pp. 112, 1177, 1232). Lithium is harder than sodium but softer than lead. Atomic properties are summarized in Table 4.1 and general physical properties are in Table 4.2. Further physical properties of the alkali metals, together with a review of the chemical properties and industrial applications of the metals in the molten state are in ref. 11. [Pg.74]

Table 5.1 lists some of the atomic properties of the Group 2 elements. Comparison with the data for Group 1 elements (p. 75) shows the substantial increase in the ionization energies this is related to their smaller size and higher nuclear charge, and is particularly notable for Be. Indeed, the ionic radius of Be is purely a notional figure since no compounds are known in which uncoordinated Be has a 2- - charge. In aqueous solutions the reduction potential of... [Pg.111]

Table 5.1 Atomic properties of the alkaline earth metals... Table 5.1 Atomic properties of the alkaline earth metals...
The atomic properties of the Group 13 elements (including boron) are compared in Table 7.4. All have odd atomic numbers and correspondingly few stable isotopes. The varying precision of... [Pg.222]

The atomic properties of Ge, Sn and Pb are compared with those of C and Si in Table 10,1, Trends noted in previous groups are again apparent. The pairwise similarity in the ionization energies of Si and Ge (which can be related to the filling of the Sd shell) and of Sn and Pb... [Pg.371]

Germanium, Tin and Lead Table 10.1 Atomic properties of Group 14 elements... [Pg.372]

Atomic properties are summarized in Table 17.3 and some physical properties are in Table 17.4. [Pg.800]


See other pages where Properties atomic is mentioned: [Pg.133]    [Pg.404]    [Pg.416]    [Pg.421]    [Pg.422]    [Pg.423]    [Pg.426]    [Pg.498]    [Pg.499]    [Pg.503]    [Pg.527]    [Pg.613]    [Pg.250]    [Pg.463]    [Pg.455]    [Pg.18]    [Pg.75]    [Pg.222]    [Pg.550]    [Pg.553]    [Pg.662]    [Pg.800]    [Pg.886]    [Pg.947]    [Pg.1266]   
See also in sourсe #XX -- [ Pg.420 ]




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Actinides oxidation states, 442 --- atomic properties

Actinium atomic properties

Adiabatic changes, 166 --- atomic properties

Alkali metals atomic properties

Alkaline earth metals atomic properties

Americium atomic properties

An atomic property expressed as a sum of bond contributions

Analogous to Atom Related Physical Properties

Antimony atomic properties

Astatine atomic properties

Atomic Charges, Bond Properties, and Molecular Energies, by Sandor Fliszar

Atomic Properties and the Periodic Table

Atomic aggregates, properties

Atomic and Molecular Properties

Atomic and Physical Properties of Hydrogen

Atomic and Physical Properties of the Transition Elements

Atomic and ionic properties of hydrogen

Atomic and physical properties

Atomic and physical properties of boron

Atomic and physical properties of the elements

Atomic clusters basic properties

Atomic force microscopy local mechanical properties probe

Atomic force microscopy properties

Atomic force microscopy rheological properties

Atomic nuclei, properties

Atomic orbitals wave properties

Atomic physical properties

Atomic properties Period 2 elements

Atomic properties additivity

Atomic properties binary

Atomic properties binding forces

Atomic properties boron family elements

Atomic properties carbon family elements

Atomic properties chemical bonds and

Atomic properties configuration)

Atomic properties difference

Atomic properties dynamic

Atomic properties electron affinity

Atomic properties electron configuration (

Atomic properties electronegativity

Atomic properties energy

Atomic properties general

Atomic properties halogen family elements

Atomic properties hardness

Atomic properties ionization energy

Atomic properties metallic behavior

Atomic properties model

Atomic properties nitrogen family elements

Atomic properties noble gases

Atomic properties of elements

Atomic properties one-electron atoms

Atomic properties oxygen family elements

Atomic properties partial charges

Atomic properties polarizability

Atomic properties quadrupole moments

Atomic properties static

Atomic properties theory

Atomic properties transferability

Atomic properties transition elements

Atomic properties two-electron atoms

Atomic properties valence configurations

Atomic properties weight

Atomic properties, carbon compared with

Atomic properties, carbon compared with silicon

Atomic properties, periodic trends

Atomic properties, trend

Atomic property information

Atomic solids properties

Atomic structure chemical properties and

Atomic structure periodic properties

Atomic volumes and structural properties

Atomic, ionic, and molecular properties

Atomic-scale properties

Atoms electric properties

Atoms electronic properties

Atoms magnetic properties

Atoms periodic properties

Atoms properties and the periodic table

Atoms with more than two electrons atomic properties and periodic trends

Atoms, properties

Barium atomic properties

Beryllium atomic properties

Bismuth atomic properties

Bonding atomic properties

Boron atomic properties

Bromine atomic physical properties

Bromine atomic properties

Bromine, atomic weight physical properties

Cadmium atomic properties

Caesium atomic properties

Calcium atomic properties

Calculation of Atomic Properties

Carbon atomic properties

Carbon atoms reactivity properties

Carbon atoms structural properties

Carbon-atom clusters properties

Chlorine atomic properties

Chromium atomic properties

Cobalt atomic properties

Connectivity atom-property constraints

Copper atomic properties

Covalent radius of atom properties

Curium atomic properties

Definition atomic properties

Definition of a topological atom and its properties

Definition of atomic properties

Deuterium atomic properties

Einsteinium atomic properties

Electric properties atomic charges

Electric properties atomic dipoles

Electron configuration atomic properties and

Electron spin and the magnetic properties of atoms

Electronic Properties of Atoms

Elements atomic properties

Fermium atomic properties

Fluorine atomic properties

Gallium atomic properties

Gauge-invariant/including atomic orbital properties

Germanium atomic properties

Goldschmidt, Atomic properties (free atom)

Group 13 elements atomic properties

Hafnium atomic properties

Helium atomic properties

Hydrogen atom qualitative properties

Hydrogen atomic properties

Indium atomic properties

Iodine atomic properties

Iridium atomic properties

Krypton atomic properties

Lanthanides atomic properties

Lawrencium atomic properties

Lithium atomic properties

Macroscopic properties atoms

Magnesium atomic properties

Magnetic properties atomic contributions

Magnetic properties atomic systems

Magnetic properties of atoms

Mendelevium atomic properties

Natural atomic orbital uniqueness property

Nickel atomic properties

Niobium atomic properties

Nitrogen atomic properties

Nobelium atomic properties

Nucleus properties studies with atomic

OLUME METALS Goldschmidt, Atomic properties (free atom)

On Atomic Weights—Elemental Properties Relationships, by Mendeleev

On Atomic Weights—Elemental Properties Relationships, by Meyer

Optical properties atomic absorption

Organic Compounds and the Atomic Properties of Carbon

Organic compounds atomic properties

Organotin compounds atomic properties

Origins and Atomic Properties of H-Like Centres

Osmium atomic properties

Oxygen atomic properties

Palladium atomic properties

Periodic Trends in the Properties of Atoms

Periodic properties of atoms

Periodic table atomic properties, trends

Periodic table of the elements atomic properties and

Periodic trends in atomic properties

Periodicities of Some Atomic Properties

Periodicity I Some Atomic Properties Relativistic Effects

Periodicity and atomic properties

Periodicity of atomic properties

Periods atomic properties

Phosphorus atomic properties

Physical Properties of Atomic Nuclei and Elementary Particles

Physical Properties of Eleven-Atom Ligand Complexes

Physicochemical properties atomic

Platinum atomic properties

Platinum, atomic weight chemical properties

Platinum, atomic weight properties

Plutonium atomic properties

Polonium atomic and physical properties

Polonium atomic properties

Potassium atomic properties

Properties and Characteristics of the Carbon Atom

Properties characterizing atoms

Properties from Atomic Structures

Properties of Atoms and the Periodic Table

Properties of Atoms, Ions, Molecules, and Solids

Properties of Atoms, Radicals, and Bonds

Properties of atoms

Properties of atoms in molecules

Properties of halogen atoms

Quantitative Properties of the Atom

Quantitative structure-property atomic partial charges

Radium atomic properties

Radon atomic properties

Rhenium atomic properties

Rhodium atomic properties

Rubidium atomic properties

Ruthenium atomic properties

Selenium atomic and physical properties

Selenium atomic properties

Silicon atomic properties

Silver atomic properties

Single atom properties

Single-particle basis for atomic properties

Skill 20.5 Analyze the properties of an atomic nucleus that affect its stability

Sodium atomic properties

Some properties of adsorbed atoms

Standard enthalpy of atomization properties

Strontium atomic properties

Sulfur atomic properties

Sulphur atomic properties

Surface chemical properties edge carbon atoms

Surface properties atomic scale

Symmetry Properties of Atomic Polar Tensors

THE PERIODICITY OF ATOMIC PROPERTIES

Tantalum atomic properties

Technetium atomic properties

Tellurium atomic and physical properties

Tellurium atomic properties

Thallium atomic properties

The Periodic Table and Some Atomic Properties

The alkali metals a summary of their atomic and physical properties

The magnetic properties of atoms

Three important atomic properties

Three-centre bonds atomic properties

Titanium atomic properties

Transferability of atomic properties

Transformation properties of atomic

Transformation properties of atomic orbitals

Transition Elements Atomic Structure and Properties

Trends in Three Key Atomic Properties

Trends in atomic and physical properties

Tritium atomic properties

Tungsten atomic properties

Uranium atomic properties

Vanadium atomic properties

Variational basis for atomic properties

Water atomic properties

Xenon atomic properties

Zirconium atomic properties

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