Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics†

2000 ◽  
Vol 104 (11) ◽  
pp. 2333-2340 ◽  
Author(s):  
Emily A. A. Jarvis ◽  
Eyal Fattal ◽  
Antonio J. R. da Silva ◽  
Emily A. Carter
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Characterization of amorphous In2O3: An ab initio molecular dynamics study

2011 ◽  
Vol 99 (21) ◽  
pp. 211913 ◽  
Author(s):  
Antonio Aliano ◽  
Alessandra Catellani ◽  
Giancarlo Cicero
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions

2021 ◽  
Author(s):  
Emanuele Previti ◽  
Claudia Foti ◽  
Ottavia Giuffrè ◽  
Franz Saija ◽  
Jiri Sponer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Broad Spectrum ◽  
Ab Initio Molecular Dynamics ◽  
Broad Spectrum Antibiotic ◽  
Speciation Study ◽  
Ph Conditions ◽  
Dynamics Simulations ◽  
Wide Usage

Levofloxacin is an extensively employed broad-spectrum antibiotic belonging to the fluoroquinolone class. Although the extremely wide usage of levofloxacin for a plethora of diseases, the molecular characterization of this antibiotic...

Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics

2008 ◽  
Vol 44 (2) ◽  
pp. 802-806 ◽  
Author(s):  
R. Gao ◽  
X. Hui ◽  
H.Z. Fang ◽  
X.J. Liu ◽  
G.L. Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glass ◽  
Ab Initio ◽  
Structural Characterization ◽  
Ab Initio Molecular Dynamics

Characterization of the molten salt FMgNaK through ab initio molecular dynamics and experimental density measurements

2021 ◽  
Vol 557 ◽  
pp. 153248
Author(s):  
Andrew R. Solano ◽  
Austin Clark ◽  
Kent P. Detrick ◽  
Matthew J. Memmott ◽  
Stella D. Nickerson
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molten Salt ◽  
Ab Initio Molecular Dynamics ◽  
Density Measurements ◽  
Experimental Density

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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