TheoremSummaryReferenceExercises#Linearity#Periodicity#Circular Shift of a Time Sequence#Circular Shift of a Spectrum#Time-Reversal Property#Symmetry Properties#Transform of Complex Conjugates#Circular Convolution and Correlation#Sum and Difference of Sequences#Padding the Data with Zeros#Parseval's Theorem#...
61,62. Besides, TAO-DFT has been recently shown to be useful in describing the vibrational spectra of molecules with radical nature63. In addition, TAO-DFT and related methods have recently been employed to investigate the electronic properties of several nanosystems with radical nature64,65, and...
Structure, stability, electronic structure, spectroscopy and chemical bonding properties of a fluorine atom doped gas-phase small to medium-sized magnesium clusters, FMgn(n = 2–20), systematically investigated by CALYPSO software together with density functional theory (DFT). Structural calculations...
Thermodynamic, electronic and structural properties of Cu/CeO$_2$2surfaces and interfaces from first-principles DFT+U calculations Huang et al.Thermodynamic, Electronic and Structural Properties of Cu/CeO2 Surfaces and Interfaces from First-Principles DFT + U Calculations. The Journal ... L Szabová...
Density Functional Theory (DFT)Titanium dioxide (TiO2) is one of the most studied oxides in photocatalysis, due to its electronic structure and its wide variety of applications, such as gas sensors and biomaterials, and especially in methane-reforming catalysis. Titanium dioxide and olivine have ...
DFT studiesspectroscopicthermal analysisNew ternary Cu(II)-chelates with the general formula [ML L(H2O)(x)] (NO3)(y) x (H2O), x=0-2 and y=0-1, (L)=5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione with in the presence of a secondary ligand (L) [N,O-donor; 8 ...
Nb2O5Generalize Gradient ApproximationValance Band MaximumNiobium OxideWe report on the effect of fluorine doping on the electronic structure and optical properties of monoclinic niobium pentoxide (B-Nb_2O_5) as revealed by the first principles calculations. Density functional theory (DFT) along with...
Here, we provide some details on our recently proposed DFT+DMFT approach to study the magnetic properties of nanosystems[V. Turkowski, A. Kabir, N. ... V Turkowski,A Kabir,N Nayyar,... - 《Journal of Chemical Physics》 被引量: 21发表: 2012年 Magnetic susceptibility of cerium: An LDA...
Coadsorption properties of CO 2 and H 2O on TiO 2 rutile (110): A dispersion-corrected DFT study Coadsorption properties of CO2 and H2O on TiO2 rutile (1 1 0): adispersion-corrected DFT study. J Chem Phys 2012;137:074704.Coadsorption properties of CO2 and H2O on TiO2 rutile (110):...
(A comparison between DFT and experimental results for their bulk materials are shown in Supplementary Table S1, which exhibit good agreement between the two.) One observes that despite slight variations with respect to the number of layers, the calculated in-plane lattice constants, layer thickness...