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作者:Sathish Dasari , Bhabani S. Mallik
来源:[J].Journal of Molecular Liquids(IF 1.684), 2020, Vol.301
摘要:Abstract(#br)To understand the solvation mechanism, we carried out molecular dynamics simulation of the cardiovascular drug, LASSBio-294, in water and seven ionic liquids (ILs): 1-ethyl-3-methylimidazolium methyl phosphonate ([EMIm][MPn]), 1-ethyl-3-methylimidazolium ethyl p...
作者:Qiang Zhang , Aravind Asthagiri
来源:[J].Catalysis Today(IF 2.98), 2018
摘要:Abstract(#br)We present a comparison study between the implicit and explicit solvation approach for density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity on Pt (111) and other metal surfaces under acidic conditions. DFT calculations with ...
作者:Puspal Mukherjee , Aritra Das , Pratik Sen
来源:[J].Chemical Physics(IF 1.957), 2018, Vol.513, pp.141-148
摘要:Abstract(#br)The present work is devoted to understand the probe and surfactant concentration dependence of solvation dynamics in sodium dodecyl sulfate (SDS) micelle. The average solvation times are found to follow the hydrophobicity of the probe and it was concluded that the l...
作者:Yogita Silori , Shivalee Dey , Arijit K. De
来源:[J].Chemical Physics Letters(IF 2.145), 2018, Vol.693, pp.222-226
摘要:... Being cationic/anionic in nature, the solvation dynamics of xanthene dyes confined within a negatively/positively charged interface are very interesting. Unfortunately, the floppy structure and small Stokes shift render any xanthene dye unsuitable for use as a solvation probe...
作者:M.I. Gorobets , M.B. Ataev , M.M. Gafurov ...
来源:[J].Journal of Molecular Liquids(IF 1.684), 2015, Vol.205, pp.98-109
摘要:Abstract(#br)Raman study of cation and anion solvation in dimethyl sulfoxide, propylene carbonate and dimethyl carbonate solutions of six lithium salts has been performed in the concentration range from 0.05 to 0.25 molar fraction of a salt. The dependences of the amount of the ...
作者:Mingshang Li , Weiyi Ren , Ziqi He ...
来源:[J].Journal of Cluster Science(IF 1.111), 2017, Vol.28 (4), pp.2111-2122
摘要:...57 kcal/mol), indicates that the ESIPT process of AID molecule is more likely to accomplish in the ACN, highlighting the solvation effect on ESIPT mechanism of AID chromophore.
作者:Swarit Dwivedi , Samir H. Mushrif , Alan L. Chaffee ...
来源:[J].Journal of Molecular Liquids(IF 1.684), 2020, Vol.301
摘要:Abstract(#br)Solvation of formaldehyde as methanediol and/or methoxymethanol in methanol-water mixtures of varying concentration was studied using classical molecular dynamics simulations. Varying strength of hydrophobic and hydrophilic interactions affect the arrangement of solv...
作者:Xinbao Li , Yating He , Yuyuan Xu ...
来源:[J].The Journal of Chemical Thermodynamics(IF 2.297), 2020, Vol.142
摘要:... The relative importance of solute–solvent and solvent–solvent interactions upon the solubility variation was valued by using the linear solvation energy relationship analysis of solvent effect. The method of inverse Kirkwood–Buff integrals was used to study the pre...
作者:Ruslan N. Nagrimanov , Aizat A. Samatov , Tansu M. Nasyrova ...
来源:[J].Journal of Molecular Liquids(IF 1.684), 2017, Vol.246, pp.119-123
摘要:Abstract(#br)In the present work, we have developed an additivity scheme for the calculation of solvation enthalpies of NH-containing compounds capable of hydrogen bond formation with solvent. The solvation enthalpies of these compounds were calculated using an additivity scheme ...
作者:Artashes A. Khachatrian , Ziliya I. Shamsutdinova , Mikhail A. Varfolomeev
来源:[J].Journal of Molecular Liquids(IF 1.684), 2017, Vol.236, pp.278-282
摘要:Abstract(#br)In this work thermochemistry of solvation of mono-, di-, tri- and tetra-substituted benzenes in 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF 4 ]) ionic liquid was studied. Enthalpies of solution at infinite dilution of 34 substituted benzenes in [BMIM][BF...

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