Keywords: شکاف HOMO-LUMO; Quinoline phosphate; TD-DFT; HOMO-LUMO gap; NLO; Cyclic voltammetry; DSC;
مقالات ISI شکاف HOMO-LUMO (ترجمه نشده)
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Keywords: شکاف HOMO-LUMO; Curved graphene; Ripple graphene; Graphene quantum dots; HOMO-LUMO gap;
Keywords: شکاف HOMO-LUMO; Nanoribbon; Nanotube; Antimonene; Stability; HOMO-LUMO gap;
Keywords: شکاف HOMO-LUMO; Density functional theory; SIESTA; Single-walled armchair carbon nanotubes; HOMO-LUMO gap
Keywords: شکاف HOMO-LUMO; Metal clusters; DFT; Titania clusters; Gold-titania clusters; HOMO-LUMO gap; Binding energy;
Investigation of NH3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study
Keywords: شکاف HOMO-LUMO; Graphdiyne; Nanosheet; Adsorption; Nanotube; HOMO-LUMO gap; Formation energy;
The influence of the position of a chiral substituent on undecathiophene chain. A DFT study
Keywords: شکاف HOMO-LUMO; Undecathiophenes; Chirality measures; Chiral graph indices; HOMO-LUMO gap; Aromaticity indices; VCD spectra;
Structural, electronic, vibrational, optical and thermodynamic properties of 3-Oxo-3-p-tolylpropylphosphonic acid and 4-Oxo-4-p-tolyl-butyric acid: Density functional theory study
Keywords: شکاف HOMO-LUMO; Phosphonic acid; Carboxylic acid; DFT; HOMO-LUMO gap; Chemical reactivity; Thermodynamic properties;
Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains
Keywords: شکاف HOMO-LUMO; Crystal engineering; CL-20 chains; ab initio calculations; Thermodynamic stability; HOMO-LUMO gap; Conductance;
Aromatic-doped boron carbide films formed by PECVD of metacarborane and aniline or pyridine: Chemical and electronic structure
Keywords: شکاف HOMO-LUMO; Boron carbide; PECVD; Band gap; HOMO-LUMO gap;
Synthesis, characterisation and DFT studies of three Schiff bases derived from histamine
Keywords: شکاف HOMO-LUMO; Schiff bases; Histamine; DFT; HOMO-LUMO gap; MESP; Thermodynamic properties;
Computational investigation on structural and electronic properties of various metal complexes of (2,2â²;6â²,2â²,2â³-terpyridine)-4-mercaptobenzoic acid ligand
Keywords: شکاف HOMO-LUMO; Terpyridine ligand; DFT; Binding energy; HOMO-LUMO gap; TiO2;
Optoelectronic properties of four azobenzene-based iminopyridine ligands for photovoltaic application
Keywords: شکاف HOMO-LUMO; Ï-conjugated materials; azobenzene; optoelectronic properties; DFT calculations; HOMO-LUMO gap;
Chemical photoallergy: photobiochemical mechanisms, classification, and risk assessments
Keywords: شکاف HOMO-LUMO; 3T3 NRU PT; 3T3 neutral red uptake phototoxicity testing; AOP; adverse outcome pathway; DEREK; deductive estimation of risk from existing knowledge; HOMO-LUMO gap; energy gap between the highest occupied molecular orbital and the lowest unoccupied molecul
Photonic properties of star shaped ferrocenyl substituted triazines
Keywords: شکاف HOMO-LUMO; Donor-acceptor molecules; TD-DFT calculations; Nonlinear-optical properties; HOMO-LUMO gap; Conjugation length; Computational properties
Synthesis, characterization and computational studies of three α-amino-phosphonic acids derivatives from Meta, Ortho and Para aminophenol
Keywords: شکاف HOMO-LUMO; α-Aminophosphonic acids; DFT; FT-IR; HOMO-LUMO gap; Vibrational analysis; Thermodynamic properties
Density functional theory investigation of opto-electronic properties of thieno[3,4-b]thiophene and benzodithiophene polymer and derivatives and their applications in solar cell
Keywords: شکاف HOMO-LUMO; PTB7 polymer; PBC-DFT; HOMO-LUMO gap; Efficiency; Local dipole moment
Comprehensive DFT study on molecular structures of Lewisites in support of the Chemical Weapons Convention
Keywords: شکاف HOMO-LUMO; Lewisites; Stereoisomers; Chemical Weapons Convention; HOMO-LUMO gap; Electrophilicity index; Bent's rule
Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules
Keywords: شکاف HOMO-LUMO; Semi-empirical calculations; Density functional calculations; Electron transfer; Fullerenes; Transition metals; HOMO-LUMO gap; Pyracylene motifs