scholarly journals Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine

2007 ◽  
Vol 111 (34) ◽  
pp. 8500-8508 ◽  
Author(s):  
Hanneli R. Hudock ◽  
Benjamin G. Levine ◽  
Alexis L. Thompson ◽  
Helmut Satzger ◽  
D. Townsend ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Time Resolved ◽  
Electronically Excited

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.

Solvent-Dependent Structure of the I3−Ion Derived from Photoelectron Spectroscopy and Ab Initio Molecular Dynamics Simulations

2015 ◽  
Vol 21 (10) ◽  
pp. 4049-4055 ◽  
Author(s):  
Naresh K. Jena ◽  
Ida Josefsson ◽  
Susanna K. Eriksson ◽  
Anders Hagfeldt ◽  
Hans Siegbahn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Photoelectron 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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