Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling [PDF]
, 2020 Automated identification and classification of ion solvation sites in diverse chemical systems will improve the understanding and design of polymer electrolytes for battery applications.
Thomas, Miller, Ioan-Bogdan, Magdau
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DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid [PDF]
, 2023 We report a DFT study on the solvation of bare rare-earth (RE) cations [Nd(III) and Yb(III)] in the room-temperature ionic-liquid (RTIL) based on 1,3-dimethyl-imidazolium+, PF6-, [MMI][PF6].
Theresa L., Windus, Tamalika, Ash
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From canonical to unique: extension of a lipophilicity scale of amino acids to non-standard residues [PDF]
Exploration of Drug ScienceAim: The lipophilicity of amino acids plays a crucial role in delineating their physicochemical properties, offering insights into solubility, binding affinity, and bioavailability, properties that are a cornerstone for the use of peptides as therapeutic
Antonio Viayna +3 more
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Solvation, Rational Design, and Interfaces: Development of Divalent Electrolytes
Frontiers in Energy Research, 2022 Rechargeable multivalent ion batteries are promising tools to complement current lithium-ion batteries for a future of diverse energy storage needs. Divalent Mg and Ca are attractive candidates for their high crustal abundance, high volumetric anode ...
Noel J. Leon +5 more
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Solvation-Tuned Photoacid as a Stable Light-Driven pH Switch for CO2 Capture and Release [PDF]
, 2023 Photoacids are organic molecules that release protons under illumination, providing spatiotemporal control of the pH. Such light-driven pH switches offer the ability to cyclically alter the pH of the medium and are highly attractive for a wide variety of
Anna de Vries (3560489) +4 more
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EFFECTS OF TEMPERATURE AND PERCENTAGE OF ORGANIC MODIFIER ON RETENTION AND SELECTIVITY IN RP-HPLC USING SOLVATION PARAMETER MODEL [PDF]
Journal of Sciences, Islamic Republic of Iran, 2003 Effects of temperature and percentage of organic modifier were studied on retention and selectivity in RP-HPLC using solvation parameter model. The system constants were determined by multiple linear regression analysis from experimental values in the ...
M.R. Hadjmohammadi
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Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements [PDF]
, 2015 The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the ...
Simen Sommerfelt Reine +12 more
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Frontiers in Molecular Biosciences, 2020 Understanding the mechanisms that trigger chromatin compaction, its patterns, and the factors they depend on, is a fundamental and still open question in Biology.
Artemi Bendandi +6 more
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Molecules, 2021 There are two molecular processes that are essential for living bodies to maintain their life: the molecular recognition, and the self-organization or self-assembly.
Masatake Sugita +4 more
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S.O.S: shape, orientation and size tune solvation in electrocatalysis [PDF]
, 2023 Current models to understand the reactivity of metal/aqueous interfaces in electrochemistry are based on the adsorption free energies of reactants and products, e.g. volcano plots. Theory, in particular electronic calculations, played a major role in the
Simone, Pezzotti, alessandra, serva
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