Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

2015 ◽  
Vol 36 (29) ◽  
pp. 2158-2167 ◽  
Author(s):  
Kęstutis Aidas ◽  
Kiril Lanevskij ◽  
Rytis Kubilius ◽  
Liutauras Juška ◽  
Daumantas Petkevičius ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

scholarly journals Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

2015 ◽  
Vol 16 (1) ◽  
pp. 28-33
Author(s):  
D. M. Freik ◽  
B. P. Volochanska ◽  
T. O. Parashchuk
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structure ◽  
Thermodynamic Parameters ◽  
Quantum Chemical ◽  
Density Functional ◽  
Cubic Phase ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Analytical Expressions

Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory

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).

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