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在“Elsevier电子期刊”中，命中：1,652条，耗时：0.0659958 秒

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1.A novel method for calculating relative free energy of similar molecules in two environments

作者：Asaf Farhi^a ; ^{asaffarhi@post.tau.ac.il} ; Bipin Singh^b

关键词：Free energy ; Decoupling partition functions ; Monotonicity of free energy derivative ; Replica exchange ; Molecular dynamics

刊名：Computer Physics Communications

出版年：2017

2.Modified Poisson equations for calculating solvation free energy

作者：Pei-Kun Yang ^{peikun@isu.edu.tw}

关键词：Continuum solvent model ; Dielectric polarization ; Molecular dynamic simulations ; Solvent molecular density ; Excluded solvent volume

刊名：Biophysical Chemistry

出版年：2017

3.High thermopower of ferri/ferrocyanide redox couple in organic-water solutions

作者：Taewoo Kim^aAuthor Vitae ; Jeong Seok Lee^aAuthor Vitae ; Geonhui Lee^aAuthor Vitae ; Hongsik Yoon^bAuthor Vitae ; Jeyong Yoon^b ; ^cAuthor Vitae ; Tae June Kang^d ; ^{tjkang@pusan.ac.kr}Author Vitae ; Yong Hyup Kim^a ; ^{yongkim@snu.ac.kr}Author Vitae

关键词：Thermocell ; Thermal energy harvesting ; Thermoelectric ; Organic-water solution ; Thermopower ; Thermo-electrochemical

刊名：Nano Energy

出版年：2017

4.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

5.Systematic selection of solvent mixtures for non-aqueous redox flow batteries - vanadium acetylacetonate as a model system

作者：Musbaudeen O. Bamgbopa^a ; Nir Pour^b ; Yang Shao-Horn^b ; Saif Almheiri^a ; ^b ; ^{salmheiri@masdar.ac.ae}

关键词：Vanadium acetylacetonate ; Non-aqueous electrolyte ; Redox flow battery ; Organic electrochemistry ; Energy Storage

刊名：Electrochimica Acta

出版年：2017

6.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

7.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

8.Free energy of solvation and Henry's law solubility constants for mono-, di- and tri-ethylene glycol in water and methane

作者：Richard Olsen ; ^{richard.olsen@ift.uib.no" class="auth_mail" title="E-mail the corresponding author} ; Bjø ; rn Kvamme ; Tatiana Kuznetsova

关键词：Glycol ; Methane ; OPLS ; Molecular dynamics ; Free energy

刊名：Fluid Phase Equilibria

出版年：2016

9.Modifying Poisson equation for near-solute dielectric polarization and solvation free energy

作者：Pei-Kun Yang ; ^{peikun@isu.edu.tw" class="auth_mail" title="E-mail the corresponding author}

关键词：Solvation free energy ; Continuum solvent model ; Molecular dynamic simulations ; Gauss law

刊名：Chemical Physics

出版年：2016

10.Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents

作者：Z. Marković^a ; ^{zmarkovic@np.ac.rs" class="auth_mail" title="E-mail the corresponding author} ; J. To&scaron ; ović^b ; D. Milenković^c ; S. Marković^b

关键词：Solvated proton and electron ; Solvation enthalpy and Gibbs energy ; Ab initio and DFT methods ; SMD solvation method

刊名：Computational and Theoretical Chemistry

出版年：2016

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