Works matching Solvation
Results: 5000
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-8
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Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 101, doi. 10.1007/s10822-021-00429-y
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Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 317, doi. 10.1007/s10822-010-9333-9
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Weak Solvation Effect Induced Optimal Interfacial Chemistry Enables Highly Durable Zn Anodes for Aqueous Zn‐Ion Batteries.
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- Angewandte Chemie, 2024, v. 136, n. 6, p. 1, doi. 10.1002/ange.202317302
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Berichtigung: Solvation Rule for Solid‐Electrolyte Interphase Enabler in Lithium‐Metal Batteries.
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- Angewandte Chemie, 2021, v. 133, n. 24, p. 13248, doi. 10.1002/ange.202105308
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Solvation Rule for Solid‐Electrolyte Interphase Enabler in Lithium‐Metal Batteries.
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- Angewandte Chemie, 2020, v. 132, n. 41, p. 18386, doi. 10.1002/ange.202008081
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Ion solvation of aqueous solutions of alkali, alkaline earth, and transition metal halides.
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- Journal of Structural Chemistry, 2012, v. 53, n. 5, p. 892, doi. 10.1134/S0022476612050095
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Temperature independence of solvation numbers of electrolytes determined by the adiabatic compression technique up to the complete solvation limit.
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- Journal of Structural Chemistry, 2012, v. 53, n. 2, p. 313, doi. 10.1134/S0022476612020151
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Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water.
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- Journal of Statistical Physics, 2020, v. 180, n. 1-6, p. 721, doi. 10.1007/s10955-020-02509-z
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The Influence of Distant Boundaries on the Solvation of Charged Particles.
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- Journal of Statistical Physics, 2019, v. 175, n. 3/4, p. 743, doi. 10.1007/s10955-019-02274-8
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Can we safely predict solvation Gibbs energies of pure and mixed solutes with a cubic equation of state?
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- Pure & Applied Chemistry, 2019, v. 91, n. 8, p. 1295, doi. 10.1515/pac-2018-1112
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Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials.
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- Pure & Applied Chemistry, 2013, v. 85, n. 1, p. 159, doi. 10.1351/PAC-CON-12-06-03
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First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02974-1
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Novel nonequilibrium solvation theory for calculating the vertical ionization energies of alkali metal cations and DNA bases in aqueous.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2180-1
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Solvation enthalpies of neutral solutes in water and octanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 11, doi. 10.1007/s00214-009-0534-z
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Solvation Enthalpies and Gibbs Energies of the Proton and Electron -- Influence of Solvation Models.
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- Journal of the Serbian Society for Computational Mechanics, 2016, v. 10, n. 2, p. 66, doi. 10.5937/jsscm1602066t
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Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 443, doi. 10.1007/s10822-019-00262-4
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Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 3, p. 217, doi. 10.1007/s10822-014-9814-3
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Solvation energies of the ferrous ion in water and in ammonia at various temperatures.
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- Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05839-x
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Investigation of rubidium(I) ion solvation in liquid ammonia using QMCF-MD simulation and NBO analysis of first solvation shell structure.
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- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3668-x
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Simulation experiment design of chemical engineering process and synthesis course based on quantum chemistry theory and solvation model.
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- Experimental Technology & Management, 2023, v. 40, n. 12, p. 115, doi. 10.16791/j.cnki.sjg.2023.12.016
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Solvation Behavior of Cellulose and Xylan in the MIM/EMIMAc Ionic Liquid Solvent System: Parameters for Small-Scale Solvation.
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- BioResources, 2014, v. 9, n. 1, p. 1038
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Solvation Thermodynamics and Its Applications.
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- Entropy, 2024, v. 26, n. 2, p. 174, doi. 10.3390/e26020174
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Weak Solvation Effect Enhancing Capacity and Rate Performance of Vanadium‐Based Calcium Ion Batteries: A Strategy Guided by Donor Number.
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- Advanced Functional Materials, 2024, v. 34, n. 5, p. 1, doi. 10.1002/adfm.202302397
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Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory.
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- J: Multidisciplinary Scientific Journal, 2021, v. 4, n. 4, p. 604, doi. 10.3390/j4040044
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Abraham model enthalpy of solvation correlations for solutes dissolved in 1-alkanol solvents (C 4 –C 6 ).
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- Physics & Chemistry of Liquids, 2015, v. 53, n. 5, p. 638, doi. 10.1080/00319104.2015.1018259
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Hybrid discrete‐continuum solvation methods.
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- WIREs: Computational Molecular Science, 2020, v. 10, n. 2, p. N.PAG, doi. 10.1002/wcms.1440
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Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes.
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- WIREs: Computational Molecular Science, 2019, v. 9, n. 2, p. N.PAG, doi. 10.1002/wcms.1390
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Effect of the Temperature on the Process of Preferential Solvation of 1,4-Dioxane, 12-Crown-4, 15-Crown-5 and 18-Crown-6 Ethers in the Mixture of N -Methylformamide with Water: Composition of the Solvation Shell of the Cyclic Ethers.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 10, p. 8934, doi. 10.3390/ijms24108934
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Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 10, p. 5061, doi. 10.3390/ijms22105061
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Probing the Dynamics of Solvation and Structure of the OH- Ion in Aqueous Solution from Picosecond Transient Absorption Measurements.
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- Molecules, 2010, v. 15, n. 5, p. 3366, doi. 10.3390/molecules15053366
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Evaluating the solvation properties of metal-containing ionic liquids using the solvation parameter model.
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- Analytical & Bioanalytical Chemistry, 2018, v. 410, n. 19, p. 4597, doi. 10.1007/s00216-017-0802-z
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Molecular theory of solvation: Methodology summary and illustrations.
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- Condensed Matter Physics, 2015, v. 18, n. 3, p. 1, doi. 10.5488/CMP.18.32601
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Designing Electrolytes With Controlled Solvation Structure for Fast‐Charging Lithium‐Ion Batteries.
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- Advanced Energy Materials, 2023, v. 13, n. 35, p. 1, doi. 10.1002/aenm.202301199
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Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole.
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- Sultan Qaboos University Journal for Science, 2016, v. 21, n. 2, p. 89, doi. 10.24200/squjs.vol21iss2pp89-101
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Interplay of Solvation and Size Effects Induced by the Counterions in Ionic Block Copolymers on the Basis of Hofmeister Series.
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- Macromolecular Chemistry & Physics, 2019, v. 220, n. 4, p. N.PAG, doi. 10.1002/macp.201800508
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Closing the Shell: Gas‐Phase Solvation of Halides by 1,3‐Butadiene.
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- Chemistry - A European Journal, 2023, v. 29, n. 37, p. 1, doi. 10.1002/chem.202203570
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Nonflammable Phosphate‐Based Electrolyte for Safe and Stable Potassium Batteries Enabled by Optimized Solvation Effect.
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- Angewandte Chemie, 2024, v. 136, n. 29, p. 1, doi. 10.1002/ange.202405153
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Reconstructing Solvation Structure by Steric Hindrance‐Coordination Push‐Pull of Dipolymer‐H<sub>2</sub>O‐Zn<sup>2+</sup> toward Long‐life Aqueous Zinc‐Metal Batteries.
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- Angewandte Chemie, 2024, v. 136, n. 28, p. 1, doi. 10.1002/ange.202401163
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Constructing Dynamic Anode/Electrolyte Interfaces Coupled with Regulated Solvation Structures for Long‐Term and Highly Reversible Zinc Metal Anodes.
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- Angewandte Chemie, 2024, v. 136, n. 22, p. 1, doi. 10.1002/ange.202403695
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Chelating Additive Regulating Zn‐Ion Solvation Chemistry for Highly Efficient Aqueous Zinc‐Metal Battery.
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- Angewandte Chemie, 2024, v. 136, n. 21, p. 1, doi. 10.1002/ange.202402833
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Weakly Coordinating Diluent Modulated Solvation Chemistry for High‐Performance Sodium Metal Batteries.
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- Angewandte Chemie, 2024, v. 136, n. 21, p. 1, doi. 10.1002/ange.202400406
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Anion‐Involved Solvation Structure of Lithium Polysulfides in Lithium–Sulfur Batteries.
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- Angewandte Chemie, 2024, v. 136, n. 19, p. 1, doi. 10.1002/ange.202400343
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Solvation Structure and Derived Interphase Tuning for High‐Voltage Ni‐Rich Lithium Metal Batteries with High Safety Using Gem‐Difluorinated Ionic Liquid Based Dual‐Salt Electrolytes.
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- Angewandte Chemie, 2024, v. 136, n. 8, p. 1, doi. 10.1002/ange.202317148
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Correlating Polysulfide Solvation Structure with Electrode Kinetics towards Long‐Cycling Lithium–Sulfur Batteries.
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- Angewandte Chemie, 2023, v. 135, n. 43, p. 1, doi. 10.1002/ange.202309968
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Molecular Engineering of Cation Solvation Structure for Highly Selective Carbon Dioxide Electroreduction.
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- Angewandte Chemie, 2023, v. 135, n. 37, p. 1, doi. 10.1002/ange.202303233
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Supramolecular Polymer Ion Conductor with Weakened Li Ion Solvation Enables Room Temperature All‐Solid‐State Lithium Metal Batteries.
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- Angewandte Chemie, 2023, v. 135, n. 35, p. 1, doi. 10.1002/ange.202306948
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High‐Capacity Zinc Anode with 96 % Utilization Rate Enabled by Solvation Structure Design.
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- Angewandte Chemie, 2023, v. 135, n. 3, p. 1, doi. 10.1002/ange.202214966
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Highly Oxidation‐Resistant Electrolyte for 4.7 V Sodium Metal Batteries Enabled by Anion/Cation Solvation Engineering.
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- Angewandte Chemie, 2022, v. 134, n. 52, p. 1, doi. 10.1002/ange.202214198
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Solvation Effect on the Improved Sodium Storage Performance of N‐Heteropentacenequinone for Sodium‐Ion Batteries.
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- Angewandte Chemie, 2021, v. 133, n. 51, p. 27010, doi. 10.1002/ange.202112112
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