Ab initio molecular dynamics studies on the lowest triplet and singlet potential surfaces of the azide cation: Anharmonic effects on the vibrational spectra of linear and cyclic N3+

2009 ◽  
Vol 899 (1-3) ◽  
pp. 9-17 ◽  
Author(s):  
F. Jolibois ◽  
L. Maron ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Molecular Dynamics ◽  
Potential Surfaces ◽  
Anharmonic Effects ◽  
Cyclic N3

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.

Ab Initio Molecular Dynamics of Column IV Microclusters

1990 ◽  
Vol 193 ◽  
Author(s):  
David A. Drabold ◽  
Stefan Klemm ◽  
Otto F. Sankey
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Ground State ◽  
Spectral Estimation ◽  
Ab Initio Molecular Dynamics ◽  
Estimation Technique ◽  
Dynamics Simulations ◽  
Small Clusters

ABSTRACTWe report the results of ab-initio molecular dynamics simulations for small clusters of Si and C atoms. Ground-state geometries and vibrational spectra are presented. We also describe a Bayesian spectral estimation technique which we have found to be useful in analyzing molecular dynamics trajectories.

Computing vibrational spectra from ab initio molecular dynamics

2013 ◽  
Vol 15 (18) ◽  
pp. 6608 ◽  
Author(s):  
Martin Thomas ◽  
Martin Brehm ◽  
Reinhold Fligg ◽  
Peter Vöhringer ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Molecular Dynamics

scholarly journals Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation

Energies ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2570 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Aaron Byrne ◽  
Niall English
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Room Temperature ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Experimental Frequency ◽  
Velocity Autocorrelation ◽  
Anatase Titania

The accurate ab-initio modelling of prototypical and well-representative photo-active interfaces for candidate dye-sensitised solar cells is a challenging problem. To this end, using ab-initio molecular-dynamics (AIMD) simulation based on Density Functional Theory (DFT), the effects of explicit solvation by iodide-based, I−[bmim]+ room-temperature ionic liquids (RTILs) have been assessed on modelling a N719-chromophore sensitising dye adsorbed onto an anatase-titania (101) surface. In particular, the vibrational spectra for this model photo-active interface were calculated by means of Fourier transformed mass-weighted velocity autocorrelation functions. These were compared with experiment and against each other to gain an understanding of how using iodine-based RTILs as the electrolytic hole acceptor alters the dynamical properties of the widely-used N719 dye. The effect of Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) functionals on the vibrational spectra were assessed. PBE generally performed best in producing spectra which matched the typically expected experimental frequency modes.

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