New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms.
- Published in:
- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-8
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- Publication type:
- Article
Works matching Solvation
Results: 5000
1
2
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 101, doi. 10.1007/s10822-021-00429-y
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- Publication type:
- Article
3
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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- Publication type:
- Article
4
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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- Publication type:
- Article
5
Designing Electrolytes With Controlled Solvation Structure for Fast‐Charging Lithium‐Ion Batteries.
- Published in:
- Advanced Energy Materials, 2023, v. 13, n. 35, p. 1, doi. 10.1002/aenm.202301199
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- Publication type:
- Article
6
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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- Publication type:
- Article
7
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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- Publication type:
- Article
8
Solvation energies of the ferrous ion in water and in ammonia at various temperatures.
- Published in:
- Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05839-x
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- Publication type:
- Article
9
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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- Publication type:
- Article
10
Solvation enthalpies of neutral solutes in water and octanol.
- Published in:
- 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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- Publication type:
- Article
11
Molecular theory of solvation: Methodology summary and illustrations.
- Published in:
- Condensed Matter Physics, 2015, v. 18, n. 3, p. 1, doi. 10.5488/CMP.18.32601
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- Publication type:
- Article
12
Weak Solvation Effect Induced Optimal Interfacial Chemistry Enables Highly Durable Zn Anodes for Aqueous Zn‐Ion Batteries.
- Published in:
- Angewandte Chemie, 2024, v. 136, n. 6, p. 1, doi. 10.1002/ange.202317302
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- Publication type:
- Article
13
Abraham model enthalpy of solvation correlations for solutes dissolved in 1-alkanol solvents (C 4 –C 6 ).
- Published in:
- Physics & Chemistry of Liquids, 2015, v. 53, n. 5, p. 638, doi. 10.1080/00319104.2015.1018259
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- Publication type:
- Article
14
Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water.
- Published in:
- Journal of Statistical Physics, 2020, v. 180, n. 1-6, p. 721, doi. 10.1007/s10955-020-02509-z
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- Article
15
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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- Publication type:
- Article
16
Solvation Thermodynamics and Its Applications.
- Published in:
- Entropy, 2024, v. 26, n. 2, p. 174, doi. 10.3390/e26020174
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- Publication type:
- Article
17
Evaluating the solvation properties of metal-containing ionic liquids using the solvation parameter model.
- Published in:
- Analytical & Bioanalytical Chemistry, 2018, v. 410, n. 19, p. 4597, doi. 10.1007/s00216-017-0802-z
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- Publication type:
- Article
18
Berichtigung: Solvation Rule for Solid‐Electrolyte Interphase Enabler in Lithium‐Metal Batteries.
- Published in:
- Angewandte Chemie, 2021, v. 133, n. 24, p. 13248, doi. 10.1002/ange.202105308
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- Publication type:
- Article
19
Solvation Rule for Solid‐Electrolyte Interphase Enabler in Lithium‐Metal Batteries.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 41, p. 18386, doi. 10.1002/ange.202008081
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- Publication type:
- Article
20
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 443, doi. 10.1007/s10822-019-00262-4
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- Publication type:
- Article
21
Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 3, p. 217, doi. 10.1007/s10822-014-9814-3
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- Publication type:
- Article
22
Can we safely predict solvation Gibbs energies of pure and mixed solutes with a cubic equation of state?
- Published in:
- Pure & Applied Chemistry, 2019, v. 91, n. 8, p. 1295, doi. 10.1515/pac-2018-1112
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- Publication type:
- Article
23
Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials.
- Published in:
- Pure & Applied Chemistry, 2013, v. 85, n. 1, p. 159, doi. 10.1351/PAC-CON-12-06-03
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- Publication type:
- Article
24
Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory.
- Published in:
- J: Multidisciplinary Scientific Journal, 2021, v. 4, n. 4, p. 604, doi. 10.3390/j4040044
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- Publication type:
- Article
25
Solvation Enthalpies and Gibbs Energies of the Proton and Electron -- Influence of Solvation Models.
- Published in:
- Journal of the Serbian Society for Computational Mechanics, 2016, v. 10, n. 2, p. 66, doi. 10.5937/jsscm1602066t
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- Publication type:
- Article
26
Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole.
- Published in:
- Sultan Qaboos University Journal for Science, 2016, v. 21, n. 2, p. 89, doi. 10.24200/squjs.vol21iss2pp89-101
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- Publication type:
- Article
27
Simulation experiment design of chemical engineering process and synthesis course based on quantum chemistry theory and solvation model.
- Published in:
- Experimental Technology & Management, 2023, v. 40, n. 12, p. 115, doi. 10.16791/j.cnki.sjg.2023.12.016
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- Article
28
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.
- Published in:
- International Journal of Molecular Sciences, 2023, v. 24, n. 10, p. 8934, doi. 10.3390/ijms24108934
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- Publication type:
- Article
29
Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.
- Published in:
- International Journal of Molecular Sciences, 2021, v. 22, n. 10, p. 5061, doi. 10.3390/ijms22105061
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- Publication type:
- Article
30
Weak Solvation Effect Enhancing Capacity and Rate Performance of Vanadium‐Based Calcium Ion Batteries: A Strategy Guided by Donor Number.
- Published in:
- Advanced Functional Materials, 2024, v. 34, n. 5, p. 1, doi. 10.1002/adfm.202302397
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- Article
31
Probing the Dynamics of Solvation and Structure of the OH- Ion in Aqueous Solution from Picosecond Transient Absorption Measurements.
- Published in:
- Molecules, 2010, v. 15, n. 5, p. 3366, doi. 10.3390/molecules15053366
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- Publication type:
- Article
32
First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02974-1
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- Publication type:
- Article
33
Novel nonequilibrium solvation theory for calculating the vertical ionization energies of alkali metal cations and DNA bases in aqueous.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2180-1
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- Article
34
Hybrid discrete‐continuum solvation methods.
- Published in:
- WIREs: Computational Molecular Science, 2020, v. 10, n. 2, p. N.PAG, doi. 10.1002/wcms.1440
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35
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes.
- Published in:
- WIREs: Computational Molecular Science, 2019, v. 9, n. 2, p. N.PAG, doi. 10.1002/wcms.1390
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- Publication type:
- Article
36
Stereoisomeric engineering mediated zinc metal electrodeposition: Critical balance of solvation and adsorption capability.
- Published in:
- Advanced Powder Materials, 2025, v. 4, n. 2, p. 1, doi. 10.1016/j.apmate.2025.100276
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- Publication type:
- Article
37
Solvation and formal charge corrections to the Piecewise-Linear Potential.
- Published in:
- Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00608-1
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- Publication type:
- Article
38
Solvation structure of Li<sup>+</sup> in highly concentrated LiTFSA–DMSO solutions studied by means of neutron diffraction with <sup>6</sup>Li/<sup>7</sup>Li isotopic substitution method.
- Published in:
- Bulletin of the Chemical Society of Japan, 2025, v. 98, n. 3, p. 1, doi. 10.1093/bulcsj/uoaf020
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- Publication type:
- Article
39
Closing the Shell: Gas‐Phase Solvation of Halides by 1,3‐Butadiene.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 37, p. 1, doi. 10.1002/chem.202203570
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- Publication type:
- Article
40
Differential geometry based solvation model II: Lagrangian formulation.
- Published in:
- Journal of Mathematical Biology, 2011, v. 63, n. 6, p. 1139, doi. 10.1007/s00285-011-0402-z
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- Publication type:
- Article
41
PREFERENTIAL SOLVATION OF L-ARABINOSE AND DL-MALIC ACID IN ETHANOL + WATER MIXTURES.
- Published in:
- Momento: Revista de Física, 2017, n. 54, p. 14, doi. 10.15446/mo.n54.62428
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- Publication type:
- Article
42
High Ultraviolet Sensitivity of Phthalic Acid Esters with Environmental Friendliness after Modification through Pharmacophore Modeling Associated with the Solvation Effect.
- Published in:
- Polish Journal of Environmental Studies, 2020, v. 29, n. 3, p. 2303, doi. 10.15244/pjoes/110758
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- Publication type:
- Article
43
Molecular dynamics simulation of the aqueous solvation shell of cellulose and xanthate ester derivatives.
- Published in:
- Journal of Physical Organic Chemistry, 2006, v. 19, n. 12, p. 896, doi. 10.1002/poc.1074
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- Publication type:
- Article
44
A novel, convenient, quinoline-based merocyanine dye: probing solvation in pure and mixed solvents and in the interfacial region of an anionic micelle.
- Published in:
- Journal of Physical Organic Chemistry, 2005, v. 18, n. 11, p. 1072, doi. 10.1002/poc.975
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- Publication type:
- Article
45
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 578, doi. 10.1002/jcc.20814
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- Publication type:
- Article
46
Comparison of solvation-effect methods for the simulation of peptide interactions with a hydrophobic surface.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1883, doi. 10.1002/jcc.20716
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- Publication type:
- Article
47
A comparative theoretical study of dipeptide solvation in water.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 5, p. 672, doi. 10.1002/jcc.20360
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- Publication type:
- Article
48
Pressure dependence of solvation of non-polar solute in simple model of water.
- Published in:
- Condensed Matter Physics, 2021, v. 24, n. 3, p. 1, doi. 10.5488/CMP.24.33604
- By:
- Publication type:
- Article
49
A Solvation/Desolvation Indicator Based on van der Waals Interactions between Solvents and Porphyrins.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 55, p. 14733, doi. 10.1002/chem.201802402
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- Publication type:
- Article
50
Comparison of measured and predicted specific optical rotation in gas and solution phases: A test for the polarizable continuum model of solvation.
- Published in:
- Chirality, 2018, v. 30, n. 4, p. 383, doi. 10.1002/chir.22822
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- Publication type:
- Article