A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods

2004 ◽  
Vol 220 (2) ◽  
pp. 189-198 ◽  
Author(s):  
Xiaojing Wang ◽  
Parasuraman Selvam ◽  
Chen Lv ◽  
Momoji Kubo ◽  
Akira Miyamoto
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Copper Surfaces ◽  
Molecular Dynamics Methods ◽  
Quantum Chemical Molecular Dynamics

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.

scholarly journals Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

2016 ◽  
Vol 18 (44) ◽  
pp. 30297-30304 ◽  
Author(s):  
Behnaz Bagheri ◽  
Björn Baumeier ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Phenylene Ethynylene ◽  
Many Body ◽  
Functional Theory ◽  
Polymeric Systems ◽  
The Density Functional Theory ◽  
Classical Studies

A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) and many-body Green's functions theory (GW-BSE) was performed to describe the conformational and optical properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE).

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.

Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers

2017 ◽  
Vol 19 (41) ◽  
pp. 28263-28274 ◽  
Author(s):  
Inna Ermilova ◽  
Samuel Stenberg ◽  
Alexander P. Lyubartsev
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Physicochemical Properties ◽  
Polybrominated Diphenyl Ethers ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Diphenyl Ethers ◽  
Dynamics Modelling ◽  
Dynamics Simulations

A series of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) have been studied using density functional theory (DFT) and molecular dynamics simulations with the purpose of investigating eventual correlations between their physicochemical properties and toxic action.

scholarly journals Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl2 and CF2 Bridged Derivatives

2015 ◽  
Vol 15 (1) ◽  
pp. 93-100 ◽  
Author(s):  
Banjo Semire ◽  
Olusegun Ayobami Odunola
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Td Dft ◽  
Moller Plesset ◽  
Semi Empirical ◽  
Good Agreement

Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodynamic properties of the compounds were studied. The thermodynamic parameters calculated at PM3 were in good agreement with those calculated at B3LYP/6-31G(d) level. The band gap energies calculated at B3LYP/6-31G(d) level for the BTOs were lower than the un-substituted trithiophene but higher than 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene. The absorption λmax calculated using TD-DFT was shifted to longer wavelength by successive replacement of methylene hydrogens of BTO by chlorine and fluorine atoms.

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