Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment

2010 ◽  
Vol 110 (13) ◽  
pp. 2371-2377 ◽  
Author(s):  
Paula Jaramillo ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Absorption Spectrum ◽  
Aqueous Environment ◽  
Solvation Models ◽  
Explicit Solvation

Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

2017 ◽  
Vol 23 (17) ◽  
pp. 4108-4119 ◽  
Author(s):  
Šimon Budzák ◽  
Titouan Jaunet-Lahary ◽  
Adèle D. Laurent ◽  
Christian Laurence ◽  
Miroslav Medved' ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation

scholarly journals The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment

2016 ◽  
Vol 40 (9) ◽  
pp. 7663-7670 ◽  
Author(s):  
Piotr Borowski ◽  
Wojciech Gac ◽  
Peter Pulay ◽  
Krzysztof Woliński
Keyword(s):  
Aqueous Solution ◽  
Vibrational Spectrum ◽  
Solution Theory ◽  
Frequency Shifts ◽  
Solvation Models ◽  
Explicit Solvation ◽  
Theory And Experiment

Frequency shifts in dioxane–water mixtures were studied using conductor-like screening and explicit solvation models, showing predominance of the latter one.

Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation models

2014 ◽  
Vol 49 ◽  
pp. 47-54 ◽  
Author(s):  
Saeed Reza Emamian ◽  
Luis Ramón Domingo ◽  
Sayyed Faramarz Tayyari
Keyword(s):  
Theoretical Study ◽  
Solvation Models ◽  
Explicit Solvation

scholarly journals Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

2016 ◽  
Vol 18 (46) ◽  
pp. 31850-31861 ◽  
Author(s):  
Stephan N. Steinmann ◽  
Philippe Sautet ◽  
Carine Michel
Keyword(s):  
Free Energy ◽  
Liquid Interfaces ◽  
Free Energies ◽  
Periodic Surfaces ◽  
Solvation Energies ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Solvation Free Energies ◽  
Solid Liquid ◽  
Explicit Solvation

A strategy based on molecular mechanics free energy of perturbation, seeded by quantum mechanics, is presented to take solvation energies into account in the context of periodic, solid–liquid interfaces.

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