Log in

Relevant bibliographies by topics / Linear solvation energy relationship / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Linear solvation energy relationship.

Dissertations / Theses on the topic 'Linear solvation energy relationship'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 39 dissertations / theses for your research on the topic 'Linear solvation energy relationship.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Muller, Sébastien. "Caractérisation de catalyseurs deNOx et deN2O par modélisation LSER (Linear Solvation Energy Relationship) : étude structure-propriétés." Thesis, Metz, 2008. http://www.theses.fr/2008METZ048S.

Full text

Abstract:

Cette étude présente la caractérisation de catalyseurs deNOx ou deN2O en termes d’une relation structure-propriétés. Ceci afin de comprendre les interactions intervenant entre les catalyseurs et les espèces gazeuses présentes dans le système étudié et d’aider à la formulation de ces matériaux. Cette modélisation est réalisée par l’approche LSER (Linear Solvation Energy Relationship), qui permet de mettre en avant les interactions (polaire, acido-basique…) entrant en jeu lors du processus d’adsorption de composés à la surface des matériaux. Ces études montrent que l’approche LSER permet de suiv

APA, Harvard, Vancouver, ISO, and other styles

2

Enomoto, Kei. "Application of linear solvation energy relationships to the prediction of physico-chemical properties of agrochemicals." Thesis, University College London (University of London), 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.407264.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Stovall, Dawn Michele. "Thermodynamics of the Abraham General Solvation Model: Solubility and Partition Aspects." Thesis, University of North Texas, 2006. https://digital.library.unt.edu/ark:/67531/metadc5342/.

Full text

Abstract:

Experimental mole fraction solubilities of several carboxylic acids (2-methoxybenzoic acid, 4-methoxybenzoic acid, 4-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 2-chloro-5-nitrobenzoic acid,2-methylbenzoic acid and ibuprofen) and 9-fluorenone, thianthrene and xanthene were measured in a wide range of solvents of varying polarity and hydrogen-bonding characteristics. Results of these measurements were used to calculate gas-to-organic solvent and water-to-organic solvent solubility ratios, which were then substituted into known Abraham process partitioning correlations. The molecular sol

APA, Harvard, Vancouver, ISO, and other styles

4

Lima, Gilson Alberto Rosa. "Análise de solubilização micelar através do uso de parâmetros derivados de química quântica." Universidade de São Paulo, 2000. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/.

Full text

Abstract:

Uma das propriedades fundamentais de soluções de micelas aquosas é sua capacidade de solubililizar uma ampla faixa de solutos orgânicos com diferentes graus de polaridade e hidrofobicidade. Recentemente Quina et. aI., estudaram as interações químicas específicas que governam a solubilidade para um ampla faixa de solutos orgânicos em micelas usando relações lineares de energia livre de solvatação (LSERs), baseado nos parâmetros empíricos do soluto desenvolvido por Abraham. O presente trabalho trata a solubilização de solutos orgânicos em micelas baseado em parâmetros obtidos unicamente da estru

APA, Harvard, Vancouver, ISO, and other styles

5

Michielan, Lisa. "Advance Methodologies in Linear and Nonlinear Quantitative Structure-Activity Relationships (QSARs): from Drug Design to In Silico Toxicology Applications." Doctoral thesis, Università degli studi di Padova, 2010. http://hdl.handle.net/11577/3422242.

Full text

Abstract:

Novel computational strategies are continuously being demanded by the pharmaceutical industry to assist, improve and speed up the drug discovery process. In this scenario chemoinformatics provide reliable mathematical tools to derive quantitative structure-activity relationships (QSARs), able to describe the correlation between molecular descriptors and various experimental profiles of the compounds. In the last years, nonlinear machine learning approaches have demonstrated a noteworthy predictive capability in several QSAR applications, confirming their superiority over the traditional linear

APA, Harvard, Vancouver, ISO, and other styles

6

Van, Meter David S. III. "Synthesis and Characterization of Surface-Confined Ionic Liquid Stationary Phases for High Performance Liquid Chromatography." University of Cincinnati / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1227275073.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Carlsson, Jens. "Challenges in Computational Biochemistry: Solvation and Ligand Binding." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8738.

Full text

Abstract:

<p>Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding.</p><p>The thermodynamic integration technique is used to calculate p<i>K</i><sub>a</sub> values for three aspartic acid residues in two different proteins. MD simulations are carried out in explicit and Generalized-Born continuum solvent. The calculated p<i>K</i><sub>a</

APA, Harvard, Vancouver, ISO, and other styles

8

Hao, Jianbin. "Kinetic study and linear free energy relationship analysis of some metal carbonyl complexes." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/tape16/PQDD_0003/NQ27945.pdf.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Schuster, Stephanie Ann Foley Joe Preston. "Electrokinetic chromatography using novel unilamellar vesicles for unique separations and prediction of intestinal permeability /." Philadelphia, Pa. : Drexel University, 2007. http://hdl.handle.net/1860/2579.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Yang, Yaxiang. "FP-LMTO modeling of ZnSe and ZnMgSe alloy." Morgantown, W. Va. : [West Virginia University Libraries], 2001. http://etd.wvu.edu/templates/showETD.cfm?recnum=2247.

Full text

Abstract:

Thesis (Ph. D.)--West Virginia University, 2001.<br>Title from document title page. Document formatted into pages; contains viii, 113 p. : ill. (some col.). Includes abstract. Includes bibliographical references.

APA, Harvard, Vancouver, ISO, and other styles

11

Almlöf, Martin. "Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7421.

Full text

Abstract:

<p>The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented.</p><p>For a test case of several hydrophobic ligands binding to P450cam it is found that the LIE parameters do not change when simulations are performed with three different force fields. The nonpolar contribution to binding of these

APA, Harvard, Vancouver, ISO, and other styles

12

Williams, T. Gavin. "Examination and Development of the Correlation Consistent Composite Approach." Thesis, University of North Texas, 2010. https://digital.library.unt.edu/ark:/67531/metadc33213/.

Full text

Abstract:

The primary focus of this dissertation is the advancement of the correlation consistent composite approach (ccCA) methodology from its original formulation to the current implementation. Although for large main group test sets which contained both first- (Li-Ne) and second-row (Na-Ar) species ccCA produced chemical accuracy (generally estimated as a deviation of ~1 kcal mol-1 from reliable experiment), the second-row species were smaller in molecular size in comparison to their corresponding first-row species. Previous theoretical work has shown that the accuracy for theoretical calculation

APA, Harvard, Vancouver, ISO, and other styles

13

Holmgren, Tomas. "Emissions of organic compounds from technosphere articles : Measurements and modeling of mass transfer from consumer goods and building materials to air and water." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-66363.

Full text

Abstract:

This thesis describes the development of a generic model for predicting the emissions of organic compounds from materials used in the manufacture of various goods and products. Many products contain organic substances that are not bound to the matrix formed by their constituent materials and are thus able to dissociate from the material and become transferred into the surrounding environment. A wide range of materials and products are used in modern societies, and many compounds deriving from these materials are regarded as emerging pollutants in both indoor and outdoor environments. The model

APA, Harvard, Vancouver, ISO, and other styles

14

Heng, Joseph O. "Model Analysis of Cellobiose Solubility in Organic Solvents and Water." Digital WPI, 2020. https://digitalcommons.wpi.edu/etd-theses/1352.

Full text

Abstract:

The solubility of cellobiose in 18 organic liquids and water was measured at 20°C. Hydrogen bond acceptors were the most effective solvents. Three models were analyzed to evaluate their accuracy and to understand factors that affect cellobiose solubility: Hansen solubility parameters (HSP), linear free energy relationship (LFER), and UNIQUAC functional-group activity coefficients (UNIFAC). The HSP of cellobiose were determined and the model was able to distinguish between most good and poor solvents, however, proved to be occasionally unreliable due to a false negative. The LFER model produced

APA, Harvard, Vancouver, ISO, and other styles

15

Magnusson, Amanda, and Lina Makdessi. "Is there a relationship between oil prices and house price inflation?" Thesis, Internationella Handelshögskolan, Högskolan i Jönköping, IHH, Nationalekonomi, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:hj:diva-44471.

Full text

Abstract:

The purpose of this thesis is to investigate further whether oil price has an effect on house price inflation and additionally if it has a link to house price turning points. The methodology is grounded on the previous research paper made by Breitenfellner et al. (2015). The results are based on quarterly data from the countries; Finland, Denmark, Norway and Sweden through the time span of 1990-2018. A linear fixed regression model was performed including the explanatory variables of monetary policy and credit developments, macroeconomic fundamentals, housing market variable and demographic va

APA, Harvard, Vancouver, ISO, and other styles

16

Ryberg, Per. "Concerted or Stepwise? : β-Elimination, Nucleophilic Substitution, Copper Catalysed Aziridination and Ruthenium Catalysed Transfer Hydrogenation Studied by Kinetic Isotope Effects and Linear Free-Energy Relationships". Doctoral thesis, Uppsala universitet, Avdelningen för organisk kemi, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-2008.

Full text

Abstract:

This thesis describes the use of kinetic isotope effects, linear free energy relationships and stereochamical studies to distinguish between different mechanistic alternatives and to obtain information about transition state structure. In the first part fluorine and deuterium kinetic isotope effects were determined for the base promoted HF elimination from 4-fluoro-4-(4’-nitrophenyl)butane-2-on. During this work a new method for the determination of fluorine kinetic isotope effects was developed. The results from the study demonstrates that the reaction proceeds via an E1cBip mechanism. In the

APA, Harvard, Vancouver, ISO, and other styles

17

Reppas, Chrysovitsinos Efstathios. "In silico methods to prioritize chemicals with high exposure potential." Doctoral thesis, Stockholms universitet, Institutionen för miljövetenskap och analytisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-149358.

Full text

Abstract:

Chemicals offer a wide range of desired functions and are used in a variety of consumer goods and industrial sectors. The number of individual synthetic organic chemicals produced and the total global chemical production volume are increasing. The majority of these anthropogenic chemicals are not monitored in environmental matrices nor in the indoor environment even though some are associated with undesirable consequences and the range of possible chemical impacts is still far from being fully understood. Chemicals that remain in the environment for a long time and/or distribute over a large a

APA, Harvard, Vancouver, ISO, and other styles

18

Friebe, Nadine, Katja Schreiter, Joachim Kübel, et al. "Fluorosolvatochromism of furanyl- and thiophenyl-substituted acetophenones." Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-197572.

Full text

Abstract:

A series of para-substituted acetophenones bearing a furanyl or a thiophenyl moiety show a large Stokes-shift, which is a function of various solvent properties. Photophysical properties such as emission lifetime of the compounds have been determined using time-correlated-single photon counting to secure the intrinsic fluorescence behaviour. The solvent dependent position of the UV/Vis emission band [small nu, Greek, tilde]max,em of the compounds has been measured in 26 various solvents. The influence of the solvent on [small nu, Greek, tilde]max,em is of very complex nature and mathematically

APA, Harvard, Vancouver, ISO, and other styles

19

Kamble, Sharad R. "Molecular interactions in pharmaceutical preformulation and supramolecular complexes. Structural properties governing drug-plasma protein binding and investigation of amino acids co-crystals." Thesis, University of Bradford, 2018. http://hdl.handle.net/10454/16882.

Full text

Abstract:

The study of pharmaceutical preformulation includes the evaluation of pharmacokinetic, pharmacodynamic and physicochemical properties of the drug molecules that aid the formulation. However, it has a limited role in determining drug dosage optimisation in the formulation. The study of drug-Plasma Protein Binding (PPB), and the lipophilicity, solubility, and ionic behaviours of the desired drug molecules addresses the gap and enhances our undertraining related to the behaviour of the drug molecules in the body. The High-Performance Liquid Chromatography (HPLC) technique was used in the

APA, Harvard, Vancouver, ISO, and other styles

20

Helm, Eric. "Solute Partitioning in Elastin-like Polypeptides: A Foundation for Drug Delivery Applications." Cleveland State University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=csu1450790146.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Boeder, Michael Karl. "Oxygen Demand Trends, Land Cover Change, and Water Quality Management for an Urbanizing Oregon Watershed." PDXScholar, 2006. https://pdxscholar.library.pdx.edu/open_access_etds/2236.

Full text

Abstract:

In-stream aquatic habitat depends on adequate levels of dissolved oxygen. Human alteration of the landscape has an extensive influence on the biogeochemical processes that drive oxygen cycling in streams. Historic datasets allow researchers to track trends in chemical parameters concomitant with urbanization, while land cover change analysis allows researchers to identify linkages between water quality trends and landscape change. Using the Seasonal Kendall's test, I examined water quality trends in oxygen demand variables during the mid-1990s to 2003, for twelve sites in the Rock Creek sub-wa

APA, Harvard, Vancouver, ISO, and other styles

22

Undin, Torgny. "Development and improvement of methods for characterization of HPLC stationary phases." Licentiate thesis, Uppsala universitet, Analytisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-166978.

Full text

Abstract:

High Performance Liquid Chromatography (HPLC) is a widely used tech-nique both for detecting and purifying substances in academy and in the industry. In order to facilitate the use of, and knowledge in HPLC, character-ization of stationary phases is of utmost importance. Tailor made characteri-zation methods and workflows are steadily increasing the speed and accura-cy in which new separation systems and methods are developed. In the field fundamental separation science and of preparative chromatography there is always the need for faster and more accurate methods of adsorption isotherm determ

APA, Harvard, Vancouver, ISO, and other styles

23

Famini, George R. "Theoretical descriptors in linear free energy relationships : the use and development of the theoretical linear solvation energy relationship in physical organic and medicinal chemistry /." Diss., 1999. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3086944.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

LI, CHI-LIN, and 李季霖. "Linear Solvation Energy Relationship model and pattern recognition studies for gold nanoparticle vapor sensor array." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/65305253637216134468.

Full text

Abstract:

碩士<br>輔仁大學<br>化學系<br>94<br>Gold nanoclusters capped with four different functional thiolate were synthesized via two phase approach. The diameter of nanoclusters determined by TEM are ranging from 2 to 6 nm. The sensing properties of monolayer protected gold nanoclusters (MPCs) were probed on both QCM and micro-interdigital electrodes. Vapor sensing selectivity which is dominated by the shell ligand structure of MPC was demonstrated. QCM represents the mass change during the sorption of organic vapor into MPCs. The partition coefficient , K , can be estimated by this approach. We have take

APA, Harvard, Vancouver, ISO, and other styles

25

Lo, Ya-Fan, and 駱. 雅凡. "Linear Solvation Energy Relationship Model and Quasi-Field Effect Transistor for Gas Sensors Coated with Surface Modified Gold Nanoparticles." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/s8r9y8.

Full text

Abstract:

碩士<br>國立臺灣師範大學<br>化學系<br>102<br>In this study, we measured the resistance and frequency changes of CR (chemiresistor) and QCM (quartz crystal microbalance). We synthesized a series of monolayer protected gold nano-cluster (MPC) as the sensing materials that were modified by various moleculars with functional groups, and investigated the sensitivity and the mechanisms of vapor sensing on CR and QCM by detecting 16 volatile organic compounds (VOCs). We found that MPC with long carbon chains have good absorbability to vapors, and those MPC with benzene ring have the better absorbability to polar

APA, Harvard, Vancouver, ISO, and other styles

26

Weng, Yaling, and 翁雅鈴. "Using a linear solvation energy relationship to characterize the silica confined ionic liquid stationary phases of supercritical fluid chromatography." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/57630754787449140284.

Full text

Abstract:

碩士<br>國立中正大學<br>化學暨生物化學研究所<br>99<br>In this study, supercritical fluid chromatography (SFC) was utilized in combination with the model of linear solvation energy relationship (LSER) to characterize stationary phases. The LSER model provides information about the contributions of hydrophobic, hydrogen bond donor ability, hydrogen bond acceptor ability, dipolarity/polarizability, and n-π/π-π electrons interactions. The calculated logarithm of retention factors (log k) by multiple linear regression analysis and statistical calculations results in the coefficients of molecular interactions that ar

APA, Harvard, Vancouver, ISO, and other styles

27

Chen, yin-saung, and 陳英韶. "Establishing DFT-based Linear Solvation Energy Relationships for the Sorption Mechanisms of Volatile Organic Compounds with Organo-Clays." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/22660716219128833566.

Full text

Abstract:

碩士<br>國立中興大學<br>土壤環境科學系所<br>96<br>The volatile organic compound (VOCs) can cause great damage to the environment by emission into the atmosphere. By the exchange of organic cations for inorganic cations in the surfaces, the clay minerals can be converted into organo-clays. The mineral surfaces of resulting orgno-clays become hydrophobe, capable of effectively removing organic pollutants. Because of their natural and unique sorption powers, the organo-clays have been investigated for a wide variety of environmental applications. The VOCs sorption behaviors of organobentonites are much more comp

APA, Harvard, Vancouver, ISO, and other styles

28

Jirkal, Štěpán. "Aplikace solvatačního modelu k popisu retence vybraných látek v kapalinové a plynové chromatografii." Doctoral thesis, 2016. http://www.nusl.cz/ntk/nusl-353446.

Full text

Abstract:

(EN) The solvation model based on LSER was applied to study the retention behaviour of analytes in liquid and gas chromatography. In a first chapter, a retention description of 21 solutes was investigated by using the solvation model in a wide range of mobile phase composition methanol-water and acetonitrile-water. Generally, the retention of aromatic compounds was better described by the solvation model, compared to aliphatic compounds. Effect of the particular analytes used to formulate the LSER model on ability of retention description was studied. Different results of a retention estimatio

APA, Harvard, Vancouver, ISO, and other styles

29

Taraba, Lukáš. "Chromatografická charakterizace polyanilinem potažených stacionárních fází." Doctoral thesis, 2018. http://www.nusl.cz/ntk/nusl-389085.

Full text

Abstract:

(EN) This dissertation thesis is focused on physicochemical and chromatographic characterization of polyaniline-coated stationary phases. In the first part, surfaces of bare silica and octadecyl silica sorbents were modified by in-situ chemical polymerization of aniline hydrochloride and their subsequent systematic characterization was performed by using the linear solvation energy relationship approach in the HILIC mode of capillary LC. In addition, several common physicochemical techniques were used to characterize properties of these altered materials. The modified sorbents were then packed

APA, Harvard, Vancouver, ISO, and other styles

30

Gregory, Kasimir Phennah. "A quantum chemical investigation of Hofmeister effects in non-aqueous solvents." Thesis, 2022. http://hdl.handle.net/1959.13/1460595.

Full text

Abstract:

Research Doctorate - Doctor of Philosophy (PhD)<br>Specific ion effects (SIEs) encompass any phenomenon induced by ions that is dependent on the identity of the ions, and not just their charge or concentration. These occur in salts, electrolyte solutions, ionic liquids, acids and bases and have been known for over 130 years, from which the Hofmeister series originated. They are important in biology, nutrition, electrochemistry and various interfacial or geophysico-phenomena. It is perhaps harder to find a “real-world” system in which specific ion effects don’t occur, than systems where they do

APA, Harvard, Vancouver, ISO, and other styles

31

XU, HUI-GIAN, and 徐慧倩. "The linear free energy relationship and its application in natural fresh waters." Thesis, 1989. http://ndltd.ncl.edu.tw/handle/13197764645316621362.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Hu, Chia-Hau, and 胡家豪. "Exploring the Relationship between Mood and Energy channels by Linear Statistic, Neural Networks and Wavelet Analysis." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/17564053092691398697.

Full text

Abstract:

碩士<br>雲林科技大學<br>資訊管理系碩士班<br>98<br>Both vision and hearing is the main sources of information received. The information affect human''s mood. Because advances in information technology; people get media information easily. Negative emotions have a certain impact on health. Traditional Chinese Medic believes human body is a whole system that is nonfragment. Professor Wang indicated ：「For nearly a decade, cause of death was mostly caused by bad bloody circulation.」 We get fix bloody circulation, if we want to solve the diseases of civilization completely. In this research, changes in mo

APA, Harvard, Vancouver, ISO, and other styles

33

Scheler, S., A. Fahr, and Xiangli Liu. "Linear combination methods for prediction of drug skin permeation." 2015. http://hdl.handle.net/10454/10080.

Full text

Abstract:

Yes<br>Many in-vitro methods for prediction of skin permeability have been reported in literature. Cerasome electrokinetic chromatography is one of the most sophisticated approaches representing a maximum level of similarity to the lipid phase of the stratum corneum. One goal of this study was to investigate the affinity pattern of Cerasome and to compare it with the permeability profile of human skin. Another purpose was to study the applicability of Hansen solubility parameters for modelling skin permeation a

APA, Harvard, Vancouver, ISO, and other styles

34

Liu, Xiangli, K. Zhang, and M. H. Abraham. "Linear free energy relationship analysis of permeability across polydimethylsiloxane (PDMS) membranes and comparison with human skin permeation in vitro." 2018. http://hdl.handle.net/10454/16670.

Full text

Abstract:

No<br>The aim of the present work is to evaluate the similarity between PDMS membranes and human skin in vitro in permeation study by linear free energy relationship (LFER) analyses. The values of the permeability coefficient log Kp (cm/s) under reliable experimental conditions were collected from the literature for a set of 94 compounds including both neutral and ionic species, which cover a broad range of structural diversity. The values of log Kp (cm/s) have been correlated with Abraham descriptors to yield an equation with R2 = 0.952 and SD = 0.38 log units. The established LFER model for

APA, Harvard, Vancouver, ISO, and other styles

35

Lin, Kaijun. "Application of linear free energy relationship in marine chemistry and analysis of the wintertime carbonate data in the northern North Atlantic Ocean." Thesis, 1986. http://hdl.handle.net/1957/26923.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Zeng, X., Z. Wang, Xiangli Liu, M. Chen, A. Fahr, and K. Zhang. "Predicting the skin-permeating components of externally-applied medicinal herbs: application of a newly constructed linear free-energy relationship equation for human skin permeation." 2018. http://hdl.handle.net/10454/16668.

Full text

Abstract:

No<br>A linear free-energy relationship (LFER) equation that is able to provide a valid prediction of the skin permeability coefficients (log Kp) of neutral molecules, ions and ionic species has recently been constructed and optimized. This study aimed to evaluate the feasibility of predicting the skin-permeating components (SPCs) of externally applied herbs using the LFER equation, with Evodiae fructus (EF) taken as a model herb. The log Kp values of the reported chemical components of EF at pH 4.0 were calculated using the LFER equation and their structural descriptors. The results showed th

APA, Harvard, Vancouver, ISO, and other styles

37

Zhang, K., M. H. Abraham, and Xiangli Liu. "An Equation for the Prediction of Human Skin Permeability of Neutral Molecules, Ions and Ionic Species." 2017. http://hdl.handle.net/10454/11486.

Full text

Abstract:

yes<br>Experimental values of permeability coefficients, as log Kp, of chemical compounds across human skin were collected by carefully screening the literature, and adjusted to 37 °C for the effect of temperature. The values of log Kp for partially ionized acids and bases were separated into those for their neutral and ionic species, forming a total data set of 247 compounds and species (including 35 ionic species). The obtained log Kp values have been regressed against Abraham solute descriptors to yield a correlation equation with R2 = 0.866 and SD = 0.432 log units. The equation can provid

APA, Harvard, Vancouver, ISO, and other styles

38

Kamble, Sharad R., Paul M. Loadman, M. H. Abraham, and Xiangli Liu. "Structural properties governing drug-plasma protein binding determined by high-performance liquid chromatography method." 2017. http://hdl.handle.net/10454/13844.

Full text

Abstract:

Yes<br>The high-performance liquid chromatography (HPLC) method employing stationary phases immobilized with plasma proteins was used for this study to investigate the structural properties governing drug-plasma protein binding. A set of 65 compounds with a broad range of structural diversity (in terms of volume, hydrogen-bonding, polarity and electrostatic force) were selected for this purpose. The Abraham linear free energy relationship (LFER) analyses of the retention factors on the immobilized HSA (human serum albumin) and AGP (α1-acid glycoprotein) stationary phases showed that McGowan’s

APA, Harvard, Vancouver, ISO, and other styles

39

Abraham, M. H., R. J. Abraham, Amin Aghamohammadi, Kamyar Afarinkia, and Xiangli Liu. "The assessment of intramolecular hydrogen bonding in ortho-substituted anilines by an NMR method." 2020. http://hdl.handle.net/10454/17969.

Full text

Abstract:

Yes<br>We describe the Δlog P method for the assessment of intramolecular hydrogen bonds (IMHBs), and show that it is not a very general method of distinguishing between molecules in which there is an IMHB and molecules in which there is no IMHB. The ‘double’ Δlog P method of Shalaeva et al. is a much more reliable method for the assessment of IMHB but requires the synthesis of a model compound and the determination of no less than four water-solvent partition coefficients. In addition, it is difficult to apply to compounds that contain more than one hydrogen bond acidic group capable of IMHB.

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!