Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

2015 ◽  
Vol 119 (2) ◽  
pp. 290-298 ◽  
Author(s):  
Pauline Delcroix ◽  
Marco Pagliai ◽  
Gianni Cardini ◽  
Didier Bégué ◽  
Benjamin Hanoune
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Spectroscopic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations

ChemPhysChem ◽  
2015 ◽  
Vol 16 (11) ◽  
pp. 2348-2356 ◽  
Author(s):  
Jing Zhao ◽  
Mei Wang ◽  
Aiyun Fu ◽  
Hongfang Yang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Hydrated Electron ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

2016 ◽  
Vol 120 (18) ◽  
pp. 2926-2939 ◽  
Author(s):  
Geoffrey P. F. Wood ◽  
Alavattam Sreedhara ◽  
Jamie M. Moore ◽  
John Wang ◽  
Bernhardt L. Trout
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations ◽  
Mediated Oxidation

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document