A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

2014 ◽  
Vol 16 (39) ◽  
pp. 21002-21015 ◽  
Author(s):  
M. Patel ◽  
F. F. Sanches ◽  
G. Mallia ◽  
N. M. Harrison
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Water Adsorption ◽  
Quantum Mechanical ◽  
Structure And Properties ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Periodic hybrid-exchange DFT is used to explore the structure and properties of SnO2(110) and TiO2(110) surfaces in contact with water.

A Quantum Mechanical Study of the Thermal Conduction Across a ZrB2-SiC Interface as a Function of Temperature and Strain

2011 ◽  
Author(s):  
Vikas Samvedi ◽  
Vikas Tomar
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
First Principles ◽  
Thermal Conduction ◽  
Density Functional ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Atomistic analyses of thermal conduction across ZrB2/SiC based nanocomposite interface are performed using first principles density functional theory (DFT) with plane-wave basis sets. The changes in the thermal properties of nanocomposites have been analyzed under the effect of straining and temperature and compared for their phononic and electronic dependence.

Study of absorption spectra of organic light emitting materials (triphenyl derivatives of amine): A quantum mechanical study

2017 ◽  
Vol 3 (01) ◽  
Author(s):  
Jitendra Kumar P. Deshmukh ◽  
Ankur Trivedi ◽  
Deep Kumar ◽  
Devesh Kumar
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Derivatives Of

Density Functional theory (DFT) is used to study the effect of substituents on the electronic and optical property of organic light emitting material 1,3,5-tris(4’-(1’’- phenyl-benzimidazol-2’’- yl)phenyl) amine (TPBB) and its derivatives (MeO-TPBB, Br-TPBB and Bu-TPBB ). TD – DFT has been used to study the absorption spectra of these molecules. This study suggests that each derivative of TPBB shows a UV – VIS spectra at slightly different frequency.

Modelling the Structure and Properties of Aluminophosphonates

2002 ◽  
Vol 726 ◽  
Author(s):  
Paramjit Grewal ◽  
Paul A Wright ◽  
Mark Edgar ◽  
Julian D Gale ◽  
Paul A Cox
Keyword(s):  
Density Functional Theory ◽  
Ambient Temperature ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Structure And Properties ◽  
Functional Theory ◽  
Rapid Rotation ◽  
Barrier Heights ◽  
Electronic Distribution ◽  
Semi Empirical

AbstractSeveral aluminophosphonate materials have been investigated using both semi-empirical quantum mechanical and Density Functional Theory (DFT) methodologies. The optimised structures obtained are in excellent agreement with experimental results. Important information on the electronic distribution in these structures is obtained, allowing charge distributions to be determined and H2O-framework interactions to be probed. The barriers to rotation for the organic groups in three structures have been investigated. Results for –(CH3) groups in AlMePO-α and AlMePO-β, yield barrier heights that are consistent with rapid rotation at ambient temperature, whereas the barrier height obtained for –(C6H5) in AlBzPO-I suggests that the framework will significantly hinder rotation. The use of modelling to help elucidate the structure of a novel compound, AlMePO-2, and to probe the structure and stability of a hypothetical aluminium ethyl phosphonate, AlEtPO, are also illustrated.

scholarly journals Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 58
Author(s):  
Anastasia A. Shakirova ◽  
Felix N. Tomilin ◽  
Vladimir A. Pomogaev ◽  
Natalia G. Vnukova ◽  
Grigory N. Churilov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mass Spectrometry Analysis ◽  
Structure And Properties ◽  
Functional Theory ◽  
Endohedral Complexes ◽  
Spectrometry Analysis ◽  
The Density Functional Theory ◽  
Atomic And Electronic Structure

Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.

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