Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Charge: partial

Stanton, D. T., Jurs, P. C. Development and use of charged partial surface area structural descriptors in computer-assisted quantitative strucmre-property relationship smdies. Anal. Chem. 1990, 62, 2323-2329. [Pg.124]

FPSA surface weighted charged partial surface area... [Pg.185]

Stanton and Jurs [3] developed a model for a more diverse set of compounds, including hydrocarbons, halogenated hydrocarbons, alkanols, ethers, ketones, and esters. The model has been evaluated with 31 compounds, using, among others, charge partial surface area (CPSA) descriptors ... [Pg.62]

In the cases in which the molecular charge partially lies outside the cavity boundary (practically all the cases in which a QM model is used for the description of the molecule) the polarization weights [18]... [Pg.58]

C2Descriptor+ Accelrys Inc. www.accelrys.com/cerius2/descriptor.html Topological indices, information content indices, fingerprint descriptors, physicochemical properties, charged partial surface area descriptors, shadow indices... [Pg.91]

So far, there has been little use of ab initio methods for the derivation of QSARs to predict the toxic potency and mode of action of chemicals. The present results indicate that with regard to net atomic charges and charge partial surface area descriptors, ab initio methods may indeed provide a different type of information, which should be kept in mind for future investigations, particularly when focusing on the charge-controlled impact on bioreactivity of drugs and toxicants. [Pg.153]

The presence of adsorbophilic counter ions on the surface reduces the surface potential difference since C charges partially counterbalance the opposite charges of the adsorbed H ions. The surface potential has to be calculated according to the following expression ... [Pg.89]

Partial positive charge Partial negative charge... [Pg.377]

Builds and plots 3D structures. DNA/RNA Builder. Protein Predictor (for secondary structure) and N.N.Charge (partial charges) both based on neural network approach. Macintosh. [Pg.405]

ACGO index charged partial surface area descriptors... [Pg.1]


See other pages where Charge: partial is mentioned: [Pg.498]    [Pg.245]    [Pg.112]    [Pg.165]    [Pg.168]    [Pg.177]    [Pg.3]    [Pg.47]    [Pg.102]    [Pg.434]    [Pg.217]    [Pg.171]    [Pg.164]    [Pg.140]    [Pg.7]    [Pg.289]    [Pg.13]    [Pg.96]    [Pg.117]    [Pg.119]    [Pg.169]    [Pg.95]    [Pg.9]    [Pg.358]    [Pg.227]    [Pg.227]    [Pg.246]    [Pg.246]   
See also in sourсe #XX -- [ Pg.2 , Pg.4 ]




SEARCH



Acid-Base Properties and Partial Charge

Adsorption reaction, with partial charge

Atomic partial charges acid interaction

Atomic partial charges calculation

Atomic partial charges interaction

Atomic properties partial charges

CNDO/2 atomic partial charge

Charge anodic partial reaction

Charge cathodic partial reaction

Charge partial positive/negative

Charged Partial Surface Area (CPSA) Descriptors

Charged partial surface area

Charged partial surface area descriptors

Delta partial charge

Dipole Moment and Partial Charges

Dipole Moment, Partial Charges, and Percent Ionic Character

Dissociation constant atomic partial charge

Electronegativity and partial charges

Electronegativity partial charge model

Electronic charges partial

Electrosorption valency, and partial charge

Electrostatic interactions partial electronic charges

Fixed partial charge

Fixed partial charge method

Fixed partial charge model

Graphitized carbon atomic partial charge

Hardness, partial charge model

High-rate partial state of charge HRPSoC)

High-rate partial-state-of-charge

Interactions between partial charges

Local charge concentrations and partial localization of the Fermi hole

Metal dissolution partial charge transfer

Molecular descriptors atomic partial charges

Mulliken atomic partial charges

Negative charge partial

Net atomic partial charges

Partial atomic charge

Partial charge Grahame model

Partial charge covalent bonds

Partial charge dipole moment

Partial charge distribution

Partial charge exchange

Partial charge increments

Partial charge models

Partial charge polarized bond

Partial charge polypeptide

Partial charge silicon

Partial charge transfer

Partial charge transfer, basis

Partial charge transfer, relation

Partial charge transfer, relation valency

Partial ionic charges

Partial-charge transfer coefficient

Partial-state-of-charge

Partial-state-of-charge cycling — an evolving algorithm

Partially charged species

Polar covalent bonding Creating partial charges

Positive charge partial

Quantitative structure-property atomic partial charges

Self-consistent partial charges

Subject atomic partial charge

The Partial Charge Transfer

The Partial Charge Transfer Coefficient of Lorenz and Salie

© 2024 chempedia.info