2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

2018 ◽  
Vol 148 (17) ◽  
pp. 174701 ◽  
Author(s):  
Simone Pezzotti ◽  
Alessandra Serva ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Classical Molecular Dynamics ◽  
Air Water Interface ◽  
Dynamics Simulations

Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Carbonic Acid ◽  
Bulk Water ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Dissociation Barrier

Ab initio molecular dynamics simulations of carbonic acid (H2CO3) at the air–water interface yield a lower dissociation barrier than in bulk water.

Reactivity of aldehydes at the air–water interface. Insights from molecular dynamics simulations and ab initio calculations

2015 ◽  
Vol 13 (6) ◽  
pp. 1673-1679 ◽  
Author(s):  
Marilia T. C. Martins-Costa ◽  
Francisco F. García-Prieto ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Rate Constant ◽  
Water Interface ◽  
Air Water Interface ◽  
Order Of Magnitude ◽  
Dynamics Simulations

Computer simulations show that solvation effects at the air–water interface significantly influence the chemistry of aldehydes, enhancing for instance the benzaldehyde photolysis rate constant by one order of magnitude.

Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

2008 ◽  
Vol 121 (5-6) ◽  
pp. 321-326 ◽  
Author(s):  
Hassan K. Khartabil ◽  
Marilia T. C. Martins-Costa ◽  
Philippe C. Gros ◽  
Yves Fort ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Structure of layered C60 on Si(100) surface studied by ab initio and classical molecular dynamics simulations

1993 ◽  
Vol 19 (1-2) ◽  
pp. 165-171 ◽  
Author(s):  
Yoshiyuki Kawazoe ◽  
Yutaka Maruyama ◽  
Hashem Rafii-Tabar ◽  
Makoto Ikeda ◽  
Hiroshi Kamiyama ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Behavior of β-Amyloid 1−16 at the Air−Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations

2011 ◽  
Vol 115 (23) ◽  
pp. 5873-5880 ◽  
Author(s):  
Abigail E. Miller ◽  
Poul B. Petersen ◽  
Christopher W. Hollars ◽  
Richard J. Saykally ◽  
Jan Heyda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonlinear Spectroscopy ◽  
Water Interface ◽  
Air Water Interface ◽  
Β Amyloid ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document