scholarly journals Acidity constants and redox potentials of uranyl ions in hydrothermal solutions

2016 ◽  
Vol 18 (37) ◽  
pp. 26040-26048 ◽  
Author(s):  
Xiandong Liu ◽  
Jun Cheng ◽  
Mengjia He ◽  
Xiancai Lu ◽  
Rucheng Wang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Hydrothermal Solutions ◽  
Redox Potentials ◽  
Uranyl Ions ◽  
Ambient Conditions ◽  
Acidity Constants ◽  
First Principles Molecular Dynamics

We report a first principles molecular dynamics (FPMD) study of the structures, acidity constants (pKa) and redox potentials (E0) of uranyl (UO22+) from ambient conditions to 573 K.

scholarly journals Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics

2016 ◽  
Vol 18 (22) ◽  
pp. 14911-14917 ◽  
Author(s):  
Xiandong Liu ◽  
Jun Cheng ◽  
Xiancai Lu ◽  
Mengjia He ◽  
Rucheng Wang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Redox Potentials ◽  
Hybrid Functional ◽  
First Principles Molecular Dynamics

We report the redox potentials of a set of organic aryl molecules, including quinones, juglone, tyrosine and tryptophan, calculated using a first principles molecular dynamics (FPMD) based method.

scholarly journals Acidity constants of lumiflavin from first principles molecular dynamics simulations

2014 ◽  
Vol 16 (35) ◽  
pp. 18993-19000 ◽  
Author(s):  
Murat Kılıç ◽  
Bernd Ensing
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Acidity Constants ◽  
Redox States ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

DFT-based molecular dynamics simulations predict the acidity of lumiflavin in different redox states.

Sign in / Sign up

Export Citation Format

Share Document