Keywords: شکاف HOMO-LUMO; Cobalt; Cyclic voltammetry; Diketopyrrolopyrrole; HOMO-LUMO gap; UV-Vis spectra;
مقالات ISI شکاف HOMO-LUMO (ترجمه نشده)
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Keywords: شکاف HOMO-LUMO; Bimetallic clusters; DFT; HOMO-LUMO gap; Chemical hardness; Pseudopotential;
Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters
Keywords: شکاف HOMO-LUMO; HOMO-LUMO gap; Lin@C20 (n = 1-6) nanostructure; NLO properties; First hyperpolarizability;
Theoretical study on the poly(m-phenylene) derivatives with lower HOMO-LUMO gaps
Keywords: شکاف HOMO-LUMO; Density functional theory; Poly(m-phenylene) derivatives; HOMO-LUMO gap;
Adsorption of carbon dioxide (CO2) at S functionalized boron nitride (BN) and aluminum nitride (AlN) nanotubes (9, 0): A quantum chemical investigation
Keywords: شکاف HOMO-LUMO; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; HLG; HOMO-LUMO gap; DFT; density functional theory; B3LYP; Becke 3-parameter Lee Yang and Parr; BNNT; boron nitride nanotube; AlNNT; aluminum nitride nanotube; BSSE; ba
Chain length and torsional dependence of exciton binding energies in P3HT and PTB7 conjugated polymers: A first-principles study
Keywords: شکاف HOMO-LUMO; Fundamental gap; HOMO-LUMO gap; Optical gap;
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
Keywords: شکاف HOMO-LUMO; Fullerene polymers; HOMO-LUMO gap; Binding energy; Ionization energy; DFT;
Novel silanetellones: Structures, ionization potentials, electron affinities, singlet-triplet gaps and Kohn-Sham HOMO-LUMO gaps of the X2SiTe and XYSiTe (X, YÂ =Â H, F, Cl, Br, I and CN) molecules
Keywords: شکاف HOMO-LUMO; Heavy ketones; Silanetellone; Ionization potential; Electron affinities; Singlet-triplet gap; HOMO-LUMO gap;
Effects of Mn doping on (TiO2)n (n = 2-5) complexes
Keywords: شکاف HOMO-LUMO; Mn doping; TiO2 complex; DFT; Coordination number; HOMO-LUMO gap;
Spectroscopic and quantum mechanical study of three novel azo-materials containing indole and sulfonyl based chromophores
Keywords: شکاف HOMO-LUMO; FT-IR; FT-Raman; Hyperpolarizability; HOMO-LUMO gap; MEP maps;
Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like hexagonal bridges
Keywords: شکاف HOMO-LUMO; Fullerene dimers; NICS; HOMO-LUMO gap; Binding energy; DFT;
A DFT study on the structures and stabilities of As-doped Sinâ1 (n = 2-15) clusters
Keywords: شکاف HOMO-LUMO; As-doped silicon clusters; Structure; Stability; Density functional method; HOMO-LUMO gap;
Understanding the charge density distribution and the electrostatic properties of hexadecane molecular nanowire under electric field using DFT and AIM theory
Keywords: شکاف HOMO-LUMO; Electric field; Charge density; HOMO-LUMO gap; Electrostatic potential; Density of states;
Electrical characteristics of Au substituted 2,6-Bis-phenylethynyl-dithieno[3,2-b;2â²,3â²-d]thiophene (BPDTT) molecule against external electric fields: A quantum chemical and charge density study
Keywords: شکاف HOMO-LUMO; Electric field; HOMO-LUMO gap; Density of states; Electrostatic potential; Dipole moment; I-V characteristics;
Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis
Keywords: شکاف HOMO-LUMO; Molecular nanowire; Charge density; Electric field; HOMO-LUMO gap; Molecular dipole moment; Conductivity;
Exploring the effect of metal electrodes and the transport properties of 4,4â²-Di-prop-1-ynyl-biphenyl molecular nanowire using quantum chemical calculation and charge density study
Keywords: شکاف HOMO-LUMO; Charge density; Electric field; HOMO-LUMO gap; Electrostatic potential; Current-voltage characteristics;
Toroidal fullerenes with the Cayley graph structures
Keywords: شکاف HOMO-LUMO; Fullerene; Cayley graph; Toroidal graph; HOMO-LUMO gap;
Design of nanoscale molecular wire based on diphenylacetylene: Role of linkage
Keywords: شکاف HOMO-LUMO; 31.15.E; 73.63.-b; 81.07.Nb; Diphenylacetylene; Molecular wire; Linkage; HOMO-LUMO gap; Electric field; Gold cluster;
Adsorbate/absorbate interactions with organic ferroelectric polymers
Keywords: شکاف HOMO-LUMO; 68.35.Fx; 68.43.âh; 68.43.Tj; 68.47.Pe; 71.20.Rv; 79.60.Dp; 79.60.Fr; 85.30.Kk; Ferroelectric polymers; Molecular adsorption; Interface dipoles; Molecular orbital offsets; HOMO-LUMO gap; Molecular electronic structure;
Structure and electronic properties of Pdn clusters and their interactions with single S atom studied by density-functional theory
Keywords: شکاف HOMO-LUMO; Pdn clusters; Pdnâ1S clusters; Structure; Electronic properties; Density-functional theory; Binding energies; Fragment energies; HOMO-LUMO gap;
Geometries, stabilities, and electronic properties of Y-doped Sin (n = 1-16) clusters: A relativistic density functional investigation
Keywords: شکاف HOMO-LUMO; Stability; Charge transfer; HOMO-LUMO gap; Silicon-metal clusters; Density functional method;
Density functional study of triazole and thiadiazole systems as electron transporting materials
Keywords: شکاف HOMO-LUMO; Electron transport; Reorganization energy; HOMO-LUMO gap; Oxadiazole; Triazole; Thiadiazole;
Role of aromatic Ï-bridge on electron transport property in a donor-bridge-acceptor system: A computational study on frontier molecular orbitals
Keywords: شکاف HOMO-LUMO; Electron transfer; Molecular electronics; Molecular wire; Donor-bridge-acceptor; HOMO-LUMO gap; Potential barrier; Frontier molecular orbital;