scholarly journals Vibrational spectra of dissociatively adsorbed D2O on Al-terminated α-Al2O3(0001) surfaces from ab initio molecular dynamics

2019 ◽  
Vol 150 (24) ◽  
pp. 244701 ◽  
Author(s):  
Giacomo Melani ◽  
Yuki Nagata ◽  
R. Kramer Campen ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Molecular Dynamics ◽  
Α Al2o3

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

scholarly journals Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

2021 ◽  
Author(s):  
Giacomo Melani ◽  
Yuki Nagata ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
In Silico ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Energy Relaxation ◽  
Vibrational Dynamics ◽  
Time Resolved ◽  
Α Al2o3 ◽  
Non Equilibrium

Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towards in silico time-resolved VSF experiments.

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