Authors:Venu Mankad, Sanjeev K. Gupta, Himadri R. Soni, and Prafulla K. Jha
Our calculations are based on the implementation of plane wave densityfunctionaltheory (DFT) in the Kohn–Sham framework using ABINIT simulation package. 1 The Abinit code is a common project of the University Catholique de Louvain
Authors:Himadri R. Soni, Venu Mankad, Sanjay D. Gupta, Sanjeev K. Gupta, and Prafulla K. Jha
density approximation of the densityfunctionaltheory (DFT). The thermodynamical properties have been calculated using density functional perturbation theory (DFPT). Differences in the ground state, electronic and thermodynamic properties of GaP and Ga 2
Authors:Sanjay D. Gupta, Sanjeev K. Gupta, and Prafulla K. Jha
article, we report a systematic study on the pressure dependence of the phonon spectra and thermal properties of two transition metal nitrides using first principle calculations under the frame work of densityfunctionaltheory (DFT
Authors:Johannes J. C. Erasmus, Marrigje M. Conradie, and Jeanet Conradie
Densityfunctionaltheory (DFT) calculations were carried out using the Amsterdam density functional (ADF) 2009 programme [ 27 – 29 ] with the generalized gradient approximation functional PW91 (Perdew–Wang, 1991) [ 30 ]. The
Authors:Ke Liu, Xiao-Lin Zhou, Hai-Hua Chen, and Lai-Yu Lu
summary, we have investigated the phase transition of TiN from the NaCl structure to the CsCl structure by the ab initio plane-wave pseudopotential densityfunctionaltheory method. The pressure of transition from the NaCl structure to the CsCl structure
isolated and deposited on a carbon support. The interaction between H 2 and the dimers is investigated by means of a simple theoretical approach based on densityfunctionaltheory (DFT) combined with relatively modest basis sets. Our work addresses the
Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex.
Authors:L. Cavallo, J. Ducéré, Rosalisa Fedele, A. Melchior, Maria Mimmi, G. Morini, F. Piemontesi, and Marilena Tolazzi
A calorimetric investigation on the reactions of TiCl4 with phthalates in 1,1,2,2-tetrachloroethane (TCE) is presented in order to better understand the complex interactions present
in Ziegler-Natta catalytic systems. The Lewis bases diethyl isophthalate (L1), diethyl terephthalate (L2) and the ortho-isomer diethylphthalate (L3), have been chosen to study how the substituent positions could influence the energy and the stoichiometry of the complexation
FTIR spectroscopy was used to obtain information on the coordination mode of the ligands and diffusion measurements by NMR
was carried out to verify the presence of oligo-or polymeric species. Experimental results were compared with theoretical
calculations based on Density Functional Theory (DFT).
The results of first principles calculations of band structure, density of states and electron density topology of CdC2O4 and Ag2C2O4 crystals are presented. The calculations have been performed with WIEN2k ab initio program, using highly precise full potential
linearized augmented plane wave (FP LAPW) method within Density Functional Theory formalism. The obtained SCF electron density
has been used in calculations of Bader’s AIM (atoms in molecules) topological properties of the electron density in crystal.
The obtained results show important similarities in electronic structure and electron density topology of both compounds and
allow supposing, that during the thermal decomposition process these compounds should behave similarly, which is in agreement
with the experiment.
We report the theoretical analysis results of thermochemical properties of solvated Li+ ion in propylene carbonate (PC), which is one of the most popular solvents used in the lithium-ion battery composite. In
the theoretical calculation, we employed the density functional theory method with the 6-31G basis set using the Gaussian03
package. It has been made clear that the solvation with four PC molecules around a Li+ ion is most favorable. Detailed results of the conventional quantum chemical analyses for these materials will also be presented.
Thermochemical properties such as the standard (that is at 298.15 K and 101325 Pa) enthalpy, entropy, and Gibbs energy changes
upon the formation of Li+ complexes solvated with PC molecules have been numerated and discussed. Furthermore, we will afford the features of desolvation
of the solvated Li+ ion complexes when they interact with the carbon electrode modeled by ovalene molecules.