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Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra
(Walter de Gruyter, 2012)
The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the ...
First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2
(Taylor& Francis, 2017)
A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The ...
First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds
(Elsevier, 2012)
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ...
Conformational and vibrational studies of triclosan
(2009)
The conformational equilibrium of triclosan (5-chloro-2-(2, 4-dichlorophenoxy) phenol) have been calculated using density functional theory (DFT/B3LYP/6-311++G(d, p)) method. Four different geometries were found to correspond ...
Theoretical study on gas-phase conformations and vibrational assignment of methylphenidate
(ELSEVIER SCIENCE BV, 2009)
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of methylphenidate in the ground state were performed by DFT/B3LYP level of theory using the 6-311++G(d, p) basis set. Harmonic ...
Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
(Taylor & Francis Ltd., 2019)
The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic ...
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(Indian Assoc Cultivation Science, 2017)
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ...
A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study
(Taylor & Francis Ltd, 2017)
The newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this ...
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
(Springer, 2014)
The structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal ...
Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
(IOP PUBLISHING LTD, 2013)
Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, ...
