Excess Electron and Lithium Atom Solvation in Water Clusters at Finite Temperature: An ab Initio Molecular Dynamics Study of the Structural, Spectral, and Dynamical Behavior of (H2O)6−and Li(H2O)6

2010 ◽  
Vol 114 (44) ◽  
pp. 11869-11878 ◽  
Author(s):  
Subha Pratihar ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Finite Temperature ◽  
Lithium Atom ◽  
Water Clusters ◽  
Dynamical Behavior ◽  
Excess Electron ◽  
Ab Initio Molecular Dynamics

Ab initio molecular dynamics with a finite-temperature density functional

1994 ◽  
Vol 6 (10) ◽  
pp. 1999-2014 ◽  
Author(s):  
M P Grumbach ◽  
D Hohl ◽  
R M Martin ◽  
R Car
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Finite Temperature ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

2015 ◽  
Vol 17 (30) ◽  
pp. 19797-19805 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Wave Packet ◽  
Ab Initio ◽  
Excess Electron ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Electron Interaction ◽  
Secondary Electrons ◽  
Target Molecule

Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

scholarly journals Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations

2016 ◽  
Vol 113 (17) ◽  
pp. 4629-4633 ◽  
Author(s):  
Rongxing He ◽  
Lei Li ◽  
Jie Zhong ◽  
Chongqin Zhu ◽  
Joseph S. Francisco ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Nitrous Acid ◽  
Water Clusters ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Dynamic Simulations ◽  
Global Minima ◽  
Dynamic Simulations ◽  
Transition State Search ◽  
A Chain

Solar emission produces copious nitrosonium ions (NO+) in the D layer of the ionosphere, 60 to 90 km above the Earth’s surface. NO+ is believed to transfer its charge to water clusters in that region, leading to the formation of gaseous nitrous acid (HONO) and protonated water cluster. The dynamics of this reaction at the ionospheric temperature (200–220 K) and the associated mechanistic details are largely unknown. Using ab initio molecular dynamics (AIMD) simulations and transition-state search, key structures of the water hydrates—tetrahydrate NO+(H2O)4 and pentahydrate NO+(H2O)5—are identified and shown to be responsible for HONO formation in the ionosphere. The critical tetrahydrate NO+(H2O)4 exhibits a chain-like structure through which all of the lowest-energy isomers must go. However, most lowest-energy isomers of pentahydrate NO+(H2O)5 can be converted to the HONO-containing product, encountering very low barriers, via a chain-like or a three-armed, star-like structure. Although these structures are not the global minima, at 220 K, most lowest-energy NO+(H2O)4 and NO+(H2O)5 isomers tend to channel through these highly populated isomers toward HONO formation.

Finite-temperature exchange-correlation functional in an ab initio molecular dynamics code

2009 ◽  
Vol 5 (1-2) ◽  
pp. 74-79 ◽  
Author(s):  
Gérald Faussurier ◽  
Pier Luigi Silvestrelli ◽  
Christophe Blancard
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Finite Temperature ◽  
Ab Initio Molecular Dynamics ◽  
Exchange Correlation ◽  
Temperature Exchange
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