Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Samuel W. Karickhoff"'
Publikováno v:
QSAR & Combinatorial Science. 23:709-720
Solvation models, based on fundamental chemical structure theory, were developed in the SPARC mechanistic tool box to predict a large array of physical properties of organic compounds in water and in non-aqueous solvents strictly from molecular struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::439754130d59118af5bf202275b74cab
https://doi.org/10.1002/qsar.200430866
https://doi.org/10.1002/qsar.200430866
Publikováno v:
QSAR & Combinatorial Science. 22:917-925
SPARC chemical reactivity models were extended to calculate hydrolysis rate constants for carboxylic acid esters from molecular structure. The energy differences between the initial state and the transition state for a molecule of interest are factor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d76a6b90c4ec663973771baf6d2cf110
https://doi.org/10.1002/qsar.200330836
https://doi.org/10.1002/qsar.200330836
Publikováno v:
QSAR & Combinatorial Science. 22:565-574
The prototype computer program SPARC has been under development for several years to estimate physical properties and chemical reactivity parameters of organic compounds strictly from molecular structure. SPARC solute-solute physical process models h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4487e50a8551ca464594f4467208f184
https://doi.org/10.1002/qsar.200330812
https://doi.org/10.1002/qsar.200330812
Publikováno v:
Talanta. 50:827-840
Mathematical models based on structure-activity relationships and perturbed molecular orbital theory have been developed to calculate the ionization pK(a)s for a large number of organic molecules. These models include resonance, direct and indirect e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::147d23356c050baba18f3b8d6ac8667d
https://doi.org/10.1016/s0039-9140(99)00157-5
https://doi.org/10.1016/s0039-9140(99)00157-5
A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKas
Publikováno v:
Quantitative Structure-Activity Relationships. 14:348-355
Ionization pKas for a large set of molecules were calculated using reactivity models developed in the computer program SPARC. SPARC uses relatively simple computational algorithms based on fundamental chemical structure theory to estimate ionization
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5dd721a7caf93c439909ee0bbb6d5770
https://doi.org/10.1002/qsar.19950140405
https://doi.org/10.1002/qsar.19950140405
Publikováno v:
Journal of Physical Organic Chemistry. 7:122-141
Ionization constants for 214 dye molecules were calculated from molecular structures using the chemical reactivity models developed in SPARC (SPARC Performs Automated Reasoning in Chemistry). These models used fundamental chemical structure theory to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c50de69f0e253a2fcad74d076af63893
https://doi.org/10.1002/poc.610070304
https://doi.org/10.1002/poc.610070304
Publikováno v:
Journal of Chromatography A. 662:269-280
A new type of a computer program called SPARC (SPARC Performs Automated Reasoning in Chemistry) was developed to predict chemical reactivity parameters and physical properties of organic molecules from their molecular structures based on fundmental c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f0b03488f4439fd626ebcb1c8b9a9d2
https://doi.org/10.1016/0021-9673(94)80515-6
https://doi.org/10.1016/0021-9673(94)80515-6
Publikováno v:
Quantitative Structure-Activity Relationships. 12:389-396
Electron affinity for a wide range of organic molecules was calculated from molecular structure using the chemical reactivity models developed in SPARC. These models are based on fundamental chemical structure theory applied to the prediction of chem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a14ae8c6195ef6f981ad5309dcaf389
https://doi.org/10.1002/qsar.19930120407
https://doi.org/10.1002/qsar.19930120407
Autor:
Valeta K. Mcdaniel, Donald Nute, Clyde Melton, Samuel W. Karickhoff, André Vellino, Lionel A. Carreira
Publikováno v:
Environmental Toxicology and Chemistry. 10:1405-1416
Mathematical models for predicting the fate of pollutants in the environment require reactivity parameter values —that is, the physical and chemical constants that govern reactivity. Although empirical structure-activity relationships have been dev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67cc813cdab2b301b35b760e226cd2b3
https://doi.org/10.1002/etc.5620101105
https://doi.org/10.1002/etc.5620101105
Autor:
Samuel W. Karickhoff, William C. Steen
Publikováno v:
Chemosphere. 10:27-32
In recognition of the need to estimate biosorption for natural microbial populations, the variability of partition coefficients for two hydrophobic pollutants to natural populations from a variety of aquatic systems was investigated. Biosorption part
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d95a54be7aec5de2f56477bb7300e375
https://doi.org/10.1016/0045-6535(81)90156-9
https://doi.org/10.1016/0045-6535(81)90156-9