A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics

2018 ◽  
Vol 122 (25) ◽  
pp. 6604-6609 ◽  
Author(s):  
Dominika Lesnicki ◽  
Marialore Sulpizi
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Pump Probe ◽  
Microscopic Interpretation

scholarly journals Ultrafast proton transport in water-methanol mixtures

2019 ◽  
Vol 205 ◽  
pp. 09004
Author(s):  
Maria Ekimova ◽  
Felix Hoffmann ◽  
Gul Bekcioglu-Neff ◽  
Aidan Rafferty ◽  
Erik T. J. Nibbering ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Proton Transport ◽  
Ab Initio Molecular Dynamics ◽  
Transport Pathway ◽  
Pump Probe ◽  
Dynamics Simulations

Femtosecond UV/IR pump-probe experiments and ab initio molecular dynamics simulations of 7-hydroxyquinoline in water-methanol mixtures demonstrate an unexpectedly dominant OH-/CH3O- transport pathway but consistent with a solvent-dependent photoacidity free energy-reactivity correlation behaviour.

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

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

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

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