Density Functional Theory and Car-Parrinello Molecular Dynamics Methods

2008 ◽  
pp. 487-499
Author(s):  
Francesco Buda
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Dynamics Methods

Insights into choline chloride–phenylacetic acid deep eutectic solvent for CO2 absorption

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109201-109210 ◽  
Author(s):  
Tausif Altamash ◽  
Mert Atilhan ◽  
Amal Aliyan ◽  
Ruh Ullah ◽  
Gregorio García ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Phenylacetic Acid ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Co2 Absorption ◽  
Functional Theory ◽  
Molecular Dynamics Methods

Choline chloride plus phenylacetic acid deep eutectic solvent in neat liquid state and upon CO2 absorption is analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods.

Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients

2019 ◽  
Vol 21 (20) ◽  
pp. 10621-10634 ◽  
Author(s):  
Alberto Gutiérrez ◽  
Santiago Aparicio ◽  
Mert Atilhan
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Deep Eutectic Solvents ◽  
Active Pharmaceutical Ingredients ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Drug Solubilization ◽  
Pharmaceutical Ingredients ◽  
Molecular Dynamics Methods

The solvation of lidocaine in three newly designed deep eutectic solvents is studied using combined experimental and theoretical methods that include density functional theory and molecular dynamics methods.

A theoretical study on lidocaine solubility in deep eutectic solvents

2018 ◽  
Vol 20 (43) ◽  
pp. 27464-27473 ◽  
Author(s):  
Alberto Gutiérrez ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Deep Eutectic Solvents ◽  
Functional Theory ◽  
Molecular Dynamics Methods

The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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