scholarly journals Reversible Hydration of α-Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous Solutions

2021 ◽  
Author(s):  
Rodolphe Pollet ◽  
Wutharath Chin
Keyword(s):  
Aqueous Solutions ◽  
Ab Initio ◽  
Dicarbonyl Compounds ◽  
Reversible Hydration

scholarly journals Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

2021 ◽  
Author(s):  
Shin Nakamura ◽  
Matteo Capone ◽  
Giuseppe Mattioli ◽  
Leonardo Guidoni
Keyword(s):  
Transition Metal ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Early Stage ◽  
Metal Catalysts ◽  
Transition Metal Catalysts ◽  
Electrochemical Potential ◽  
Ab Initio Simulations

Water-oxidizing metal-(hydr)oxo catalyst films can be generally deposited and activated by applying a positive electrochemical potential to suitable starting aqueous solutions. Here, we used ab initio simulations based on density...

Stability of hydrolytic arsenic species in aqueous solutions: As3+vs. As5+

2018 ◽  
Vol 20 (36) ◽  
pp. 23272-23280 ◽  
Author(s):  
Giuseppe Cassone ◽  
Donatella Chillé ◽  
Claudia Foti ◽  
Ottavia Giuffré ◽  
Rosina Celeste Ponterio ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Natural Waters ◽  
Arsenic Species ◽  
Biologically Relevant ◽  
Dynamics Simulations

By combining ab initio molecular dynamics simulations and experiments, the stable hydrolytic species formed by As3+ and As5+ have been identified both in natural waters and in biologically relevant systems.

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