scholarly journals Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

2017 ◽  
Vol 3 (6) ◽  
pp. e1603210 ◽  
Author(s):  
Tuan Anh Pham ◽  
Marco Govoni ◽  
Robert Seidel ◽  
Stephen E. Bradforth ◽  
Eric Schwegler ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Aqueous Solutions ◽  
Structure Of Aqueous Solutions ◽  
Theory And Experiments

scholarly journals The Fermi Level as an Energy Reference in Liquid Jet X-ray Photoelectron Spectroscopy Studies of Aqueous Solutions  

2021 ◽  
Author(s):  
Lucia Pérez Ramírez ◽  
Anthony Boucly ◽  
Florent Saudrais ◽  
F. Bournel ◽  
Jean-Jacques Gallet ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Aqueous Solutions ◽  
Photoelectron Spectroscopy ◽  
Photoemission Spectroscopy ◽  
Liquid Jet ◽  
X Ray ◽  
Invaluable Tool ◽  
Structure Of Aqueous Solutions ◽  
Spectroscopy Studies ◽  
Photocatalytic Processes

To advance an understanding of key electrochemical and photocatalytic processes that depend on the electronic structure of aqueous solutions, X-ray photoemission spectroscopy has become an invaluable tool, especially when practiced...

scholarly journals SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

2021 ◽  
pp. 30-33
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Gaseous Medium ◽  
Water Molecules ◽  
Structural Reorganization ◽  
Intermolecular Hydrogen Bonds ◽  
Method Of Molecular Dynamics ◽  
Combined Use ◽  
Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

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