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在“Elsevier电子期刊”中，命中：537条，耗时：0.0449815 秒

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1.Applications of the solvation parameter model in reversed-phase liquid chromatography

作者：Colin F. Poole ; ^{cfp@chem.wayne.edu} ; Nicole Lenca

关键词：Reversed-phase liquid chromatography ; Retention ; Solvation parameter model ; Interphase model ; System maps ; Gradient elution ; Chromatographic models for biopartitioning ; Reviews

刊名：Journal of Chromatography A

出版年：2017

2.Multipole moments of water molecules and the aqueous solvation of monovalent ions

作者：Jocelyn M. Rodgers^a ; ^b ; Toshiko Ichiye^a ; ^{ti9@georgetown.edu}

关键词：Ion hydration shell ; Multipole models ; Non-polarizable water models ; Molecular dynamics simulations ; Sodium chloride ; Potassium chloride

刊名：Journal of Molecular Liquids

出版年：2017

3.Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water

作者：Huihui Liu^a ; ^{hhliu@njust.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Mengbi Wei^a ; Xianhai Yang^b ; ^{xhyang@nies.org" class="auth_mail" title="E-mail the corresponding author} ; Cen Yin^a ; Xiao He^a

关键词：Low density polyethylene (LDPE) ; Hydrophobic organic compounds (HOCs) ; LDPE-water partition coefficient (Kpew) ; Theoretical linear solvation energy relationship (TLSER) ; Quantitative structure-activity relationship (QSAR)

刊名：Science of the Total Environment

出版年：2017

4.Electrolyte solution structure and its effect on the properties of electric double layers with surface charge regulation

作者：R. Vangara ; D.C.R. Brown ; F. van Swol ^{vanswol@unm.edu} ; D.N. Petsev ; ^{dimiter@unm.edu}

关键词：Electric double layer ; Charged interfaces ; Electrolyte solutions

刊名：Journal of Colloid and Interface Science

出版年：2017

5.Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system

作者：Martha M. Flores-Leonar ^{martha14@gmail.com} ; Rafael Moreno-Esparza ^{moresp@unam.mx} ; Ví ; ctor M. Ugalde-Saldí ; var ; ^vmus@unam.mx ; Carlos Amador-Bedolla ; ^{carlos.amador@unam.mx}

关键词：Redox potential ; Ferrocenium ; Ferrocene ; DFT calculations

刊名：Computational and Theoretical Chemistry

出版年：2017

6.The role of carbon dioxide in the transport and fractionation of metals by geological fluids

作者：Maria A. Kokh^a ; ^{maria.kokh@univ-lorraine.fr} ; Nikolay N. Akinfiev^b ; Gleb S. Pokrovski^a ; ^{gleb.pokrovski@get.omp.eu} ; Stefano Salvi^a ; Damien Guillaume^a ; ¹

关键词：Carbon dioxide ; Metals ; Supercritical fluid ; Dielectric constant ; Orogenic deposit ; Porphyry deposit

刊名：Geochimica et Cosmochimica Acta

出版年：2017

7.Solvation free energy and solubility of acetaminophen and ibuprofen in supercritical carbon dioxide: Impact of the solvent model

作者：Javad Noroozi^a ; ^{jnoroozi@che.sharif.ir" class="auth_mail" title="E-mail the corresponding author} ; ^{noroozi_javad@ymail.com" class="auth_mail" title="E-mail the corresponding author} ; Cyrus Ghotbi^a ; Jaber Jahanbin Sardroodi^b ; Javad Karimi-Sabet^c ; Marc A. Robert^d

关键词：Supercritical carbon dioxide ; Solubility ; Molecular dynamics simulations ; Solvation free energy ; Quadrupole moment

刊名：The Journal of Supercritical Fluids

出版年：2016

8.Implicit and explicit solvent models to understand the d(+)-glucose solvation in aqueous protic ionic liquid solution: Volumetric and computational approach

作者：Vickramjeet Singh^a ; ¹ ; Pratap K. Chhotaray^b ; ² ; Nasarul Islam^a ; Ramesh L. Gardas^b ; ^{gardas@iitm.ac.in" class="auth_mail" title="E-mail the corresponding author} ;

关键词：Ionic liquid ; d(+)-Glucose ; Partial molar property ; Solute-solvent interactions ; Density functional theory

刊名：Journal of Chemical Thermodynamics

出版年：2016

9.Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding

作者：Nicolas Foloppe ; ^{n.foloppe@vernalis.com" class="auth_mail" title="E-mail the corresponding author} ; I-Jen Chen ; ^{i.chen@vernalis.com" class="auth_mail" title="E-mail the corresponding author}

关键词：ACE ; angiotensin converting enzyme ; DHFR ; dihydrofolate reductase ; Diel ; distance-dependent dielectric ; FF ; force field ; GB ; generalized Born solvation model ; GlobMin_Diel ; global energy minimum obtained with a distant-dependent dielectric constant ; GlobMin_GB ; global energy minimum obtained with a GB solvation model ; GlobMin_Vac ; global energy minimum obtained in vacuo ; GPU ; Graphical Processing Unit ; GUI ; graphical user interface ; LowModeMD ; search method combining low-mode moves and molecular

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

10.Theory and structure of the metal-electrolyte interface incorporating adsorption and solvation effects

作者：M. Landstorfer ; ^{Manuel.Landstorfer@wias-berlin.de" class="auth_mail" title="E-mail the corresponding author} ; C. Guhlke ^{Clemens.Guhlke@wias-berlin.de" class="auth_mail" title="E-mail the corresponding author} ; W. Dreyer ^{Wolfgang.Dreyer@wias-berlin.de" class="auth_mail" title="E-mail the corresponding author}

关键词：82.45.Gj ; 68.43.-h ; 68.35.Md

刊名：Electrochimica Acta

出版年：2016

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