The geometrical structure of bis(salicylaldiminato) Schiff base compounds and its Zn(Ⅱ) complexes were optimized by using DFT(B3LYP) method at the level of 6-31G(d) basis set. On the basis of it, the NLO coffecients of these systems were calculated by means of finite field(FF) method...
DFT optical propertiesMoS2 and WS22D materialsWe calculate the dielectric function within the framework of the random-phase approximation (RPA) based on DFT ground-state calculations, starting from eigenvectors and eigenvalues. The final goal of our theoretical work is a comparison to corresponding ...
Supplement - DFT and TD-DFT study on the structural and optoelectronic characteristics of chemically modified The effect of the alkyl side-chain length on the structural and optoelectronic properties of poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thien... FCF Jr,AAB Padama ...
DFT MoS 2/ A7125W Electronic structure of solid clusters and nanoparticles A7865P Optical properties of other inorganic semiconductors and insulators (thin films/low-dimensional structures) A7855H Photoluminescence in other inorganic materials A7320D Electron states in low-dimensional structures A7320A ...
DFT Calculation for Adatom Adsorption on Graphene. Graphene Simulation (InTech, Rijeka, 2011). Li, W. et al. Electron localization in metal-decorated graphene. Phys. Rev. B 84, 045431 (2011). Article ADS Google Scholar Wang, Y., Cai, X., Reutt-Robey, J. & Fuhrer, M. S. Neutral...
STRUCTURE AND PROPERTIES OF X(2)O AND XYO (X,Y=CL,BR) MOLECULES - DFT VS CLASSICAL AB INITIO CALCULATIONS Equilibrium structures, energies and vibrational frequencies of Cl2O, Br2O and ClOBr isomers have been calculated using five selected DFT techniques. Compa... Chaquin,P.,Schriver,.....
Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new paradigm to provide rapid predictions of materials properties, their practical utility is limited by the scarcity of high...
Structural evolution in polyoxometalates: a DFT study of dimerization processes in Lindqvist and Keggin cluster anions. Density functional theory (DFT) calculations are used to investigate dimerization, by acid condensation, between Lindvist and Keggin cluster anions. When s... X López,IA Weinstock,...
(DFT)[14],[15]. The exchange and correlation effects were treated in the framework of Perdew-Burke-Ernzerhof (PBE) functional of theGeneralized Gradient Approximation(GGA)[16]. Vanderbilt-type ultra-softpseudopotential[17]has been used to accommodate thecoulomb potentialenergy due to interaction ...
studied the ballistic properties of 2D materials due to the high velocity of the collision of a C60 molecule using the DFT and FEM simulation methods. The critical penetration energy of graphene membranes and 2D allotropes, including h-BN, was determined as a case study. Besides, the rules ...