Vibrational spectroscopy of hydroxylated α-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics study

2018 ◽  
Vol 149 (1) ◽  
pp. 014707 ◽  
Author(s):  
Giacomo Melani ◽  
Yuki Nagata ◽  
Jonas Wirth ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Α Al2o3

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.

Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy

2014 ◽  
Vol 118 (51) ◽  
pp. 12229-12240 ◽  
Author(s):  
Luana Tanzi ◽  
Paola Benassi ◽  
Michele Nardone ◽  
Fabio Ramondo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics

Water Molecular Beam Scattering at α-Al2O3(0001): An Ab Initio Molecular Dynamics Study

2018 ◽  
Vol 122 (27) ◽  
pp. 15494-15504 ◽  
Author(s):  
Sophia Heiden ◽  
Jonas Wirth ◽  
R. Kramer Campen ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Beam ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Α Al2o3

Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 15 (8) ◽  
pp. 4615-4622 ◽  
Author(s):  
Carlos Bistafa ◽  
Yukichi Kitamura ◽  
Marilia T. C. Martins-Costa ◽  
Masataka Nagaoka ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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