Solvation Structure of Hydroxyl Radical by Car−Parrinello Molecular Dynamics

2005 ◽  
Vol 109 (2) ◽  
pp. 378-386 ◽  
Author(s):  
Julia M. Khalack ◽  
Alexander P. Lyubartsev
Keyword(s):  
Molecular Dynamics ◽  
Hydroxyl Radical ◽  
Solvation Structure

Mobility and Solvation Structure of Hydroxyl Radical in a Water Nanodroplet: A Born-Oppenheimer Molecular Dynamics Study

2021 ◽  
Author(s):  
Mohammad Hadizadeh ◽  
Lewen Yang ◽  
Guoyong Fang ◽  
Zongyang Qiu ◽  
Zhenyu Li
Keyword(s):  
Molecular Dynamics ◽  
Hydroxyl Radical ◽  
Atmospheric Chemistry ◽  
Crucial Role ◽  
Biological Processes ◽  
Density Func Tional Theory ◽  
Condi Tions ◽  
Solvation Structure

Hydroxyl radical (OH*) plays a crucial role in atmospheric chemistry and biological processes. In this study, density func-tional theory (DFT)-based Born-Oppenheimer molecular dynamics (BOMD) simulations are performed under ambient condi-tions...

scholarly journals Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical

2020 ◽  
Vol 22 (47) ◽  
pp. 27829-27844
Author(s):  
Bhaskar Rana ◽  
John M. Herbert
Keyword(s):  
Density Functional Theory ◽  
Hydroxyl Radical ◽  
Density Functional ◽  
Ultraviolet Spectroscopy ◽  
Functional Theory ◽  
Solvation Structure

The presence of a two-center, three-electron hemibond in the solvation structure of the aqueous hydroxl radical has long been debated, as its appearance can be sensitive to self-interaction error in density functional theory.

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

2011 ◽  
Vol 7 (6) ◽  
pp. 1951-1961 ◽  
Author(s):  
Martina Mangold ◽  
Leslie Rolland ◽  
Francesca Costanzo ◽  
Michiel Sprik ◽  
Marialore Sulpizi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Pka Values ◽  
Solvation Structure
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