Keywords: مداری مولکولی; Density functional theory; DOS; O3; Stanene based nanotube; Molecular orbital;
مقالات ISI مداری مولکولی (ترجمه نشده)
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Keywords: مداری مولکولی; Schiff base; Photophysics; Intramolecular charge transfer; Fluorescence; Molecular orbital;
Keywords: مداری مولکولی; Photodegradation; Sulfamethoxazole; Ibuprofen; Kinetics model; Molecular orbital;
Keywords: مداری مولکولی; Optical activity; Steroid; Octant rule; Molecular orbital;
Keywords: مداری مولکولی; Chromium (III) complexes; Phenol oxidation; DFT; TD-DFT; Molecular orbital;
Bonding in pentalene complexes and their recent applications
Keywords: مداری مولکولی; BH; bridgehead; COT; cyclooctatetrenyl, C8H8; COTâ ; C8H6(1,4-SiiPr3)2; Cpâ²; generic abbreviation for a cyclopentadienyl ligand; Cp; C5H5; Cp*; C5Me5; Ct; ring centroid; CV; cyclic voltammetry; DFT; density functional theory; FA; fold angle; Flu; fluor
Keywords: مداری مولکولی; Poly(ester imide); Optical transparency; Thermomechanical stability; Molecular orbital; Molecular dynamics;
Keywords: مداری مولکولی; Silymarin; Flavonolignans; UV/Vis absorption; pH-dependence; Molecular orbital; TD-DFT
Keywords: مداری مولکولی; Nodal surface; Artificial node; Molecular orbital; Basis set; Gaussian-type function;
Theoretical studies on 4H-cyclopenta[2,1-b:3,4-bâ²]dithiophene-based Windmill-shaped nanogrids with low reorganization energies
Keywords: مداری مولکولی; Reorganization energy; Strain energy; Noncovalent interaction; Molecular orbital; DFT;
Redox-active metal-metal bonds between lanthanides in dimetallofullerenes
Keywords: مداری مولکولی; EMF; endohedral metallofullerene; di-EMF; dimetallofullerene; MO; molecular orbital; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; EPR; electron paramagnetic resonance; M-M bond; metal-metal bond; Vis-NIR; visibl
Exploration of ruthenium complex of (E)-2-((pyridine-2-yl)methyleneamino) benzoic acid as chemosensor for simultaneous recognition of acetate and HSO4â ions in cell bio-imaging: Experimental and theoretical studies
Keywords: مداری مولکولی; Ruthenium(III) complex; Recognition study; Bio-imaging; Molecular orbital;
Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices
Keywords: مداری مولکولی; Density functional theory; DOS; O3; TiO2/WSe2 nanocomposite; Molecular orbital;
Key factors of exciplex emission: Exciton binding and intermolecular molecular orbital overlap
Keywords: مداری مولکولی; Exciplex; Emission energy; Quantum efficiency; Exciton binding; Molecular orbital;
Sustainable metal complexes for organic light-emitting diodes (OLEDs)
Keywords: مداری مولکولی; 3MLCT; triplet metal-ligand charge transfer; 4MTPD; N,Nâ²-diphenyl-N,Nâ²-(3-methyl)-1,1â²-biphenyl-4,4â²-diamine; acac; acetylacetonate; AIEE; aggregation induced enhanced emission; An; (ortho)-anisyl; BAlq; bis(2-methyl-8-quninolinato)-4-phenylphen
A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT+NBO analysis
Keywords: مداری مولکولی; Density functional theory; NO2; O3; ZnO nanoparticle; Adsorption; Molecular orbital;
N-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activity
Keywords: مداری مولکولی; Synthesis; Thiourea; Chlorobenzamide; Single crystal structure; Molecular orbital; OTOYZQJMDHIFBQ-UHFFFAOYSA-N;
Structure and property of multiple amino acids assembled on the surface of a CNT
Keywords: مداری مولکولی; Multiple amino acids; Carbon nanotube; Interaction energy; Molecular orbital;
Spectroscopic and structural properties of phthalocyanines deduced from their frontier molecular orbitals (MOs) and MO calculations
Keywords: مداری مولکولی; Molecular orbital; Phthalocyanine; Spectroscopy; Redox potential; Calculation;
Adsorption and dissociation of H2S on nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations
Keywords: مداری مولکولی; Density functional theory; TiO2 nanoparticle; H2S; Adsorption; Molecular orbital;
Novel thiourea derivative and its complexes: Synthesis, characterization, DFT computations, thermal and electrochemical behavior, antioxidant and antitumor activities
Keywords: مداری مولکولی; Thiourea complex; Single crystal structure; Molecular orbital; B97D/TZVP; Thermal behavior;
Recent advances in η2-disilene and η2-disilyne mononuclear transition metal complexes and related compounds
Keywords: مداری مولکولی; 2-Ad; 2-adamantylidene; cod; 1,5-cyclooctadiene; Cp; η5-cyclopentadienyl; Cp*; η5-pentamethylcyclopentadienyl; Cy; cyclohexyl; dcpe; 1,2-bis(dicyclohexylphosphino)ethane; DCD; Dewar-Chatt-Duncanson; DFT; density functional theory; DMAP; 4-(dimethyla
Extended Hückel and Slater's rule initial guess for real space grid-based density functional theory
Keywords: مداری مولکولی; Finite element method; Molecular orbital; Slater orbital; Self-consistent field; Iterative eigensolver; Poisson equation;
Structures and spectroscopic properties of three [Ru(OAc)(2mqn)2NO] (H2mqn = 2-methyl-8-quinolinol) isomers: An experimental and density functional theoretical insight
Keywords: مداری مولکولی; Nitrosylruthenium complex; 2-Methyl-8-quinolinol; Isomer; Spectroscopy; Density functional theory; Molecular orbital
Correlating electronic structure and chemical durability of sulfonated poly(arylene ether sulfone)s
Keywords: مداری مولکولی; Polymer electrolyte membrane; Accelerated test; Electronic structure; Molecular orbital; Degradation mechanism; Fuel cell;
Impact of molecular orbital distribution on photoelectron intensity for picene film
Keywords: مداری مولکولی; Angle-resolved photoelectron spectroscopy; Photoelectron angular distribution; Photoelectron intensity; Molecular orbital; Organic film;
Structural, electronic, vibrational and NMR spectral analyses of [Ru(OAc)(2cqn)2NO] (H2cqn = 2-chloro-8-quinolinol) isomers
Keywords: مداری مولکولی; Nitrosylruthenium complex; Isomer; Spectroscopy; Density functional theory; Molecular orbital;
On the structural and electronic properties of hexanuclear vanadium oxide clusters V6Onâ/0 (n = 12-15): Is V6O12 cluster planar or cage-like?
Keywords: مداری مولکولی; Vanadium oxide cluster; Density functional calculation; Electronic structure; Simulated photoelectron spectrum; Molecular orbital;
Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy
Keywords: مداری مولکولی; Fragment molecular orbital method; DNA; Polynucleotide; Interaction energy; Molecular orbital; MP2;
Effect of D23N mutation on the dimer conformation of amyloid β-proteins: Ab initio molecular simulations in water
Keywords: مداری مولکولی; Alzheimer's disease; Amyloid β-protein; Iowa mutation; Aggregation; Specific interaction; Molecular orbital
Molecular orbital imaging of cobalt phthalocyanine on native oxidized copper layers using STM
Keywords: مداری مولکولی; Molecular orbital; STM; CoPc
Effect of separation on second-order hyperpolarizability of two silver nanoclusters
Keywords: مداری مولکولی; Silver nanoclusters; Hyperpolarizability; Molecular orbital
First-principles calculations of structural stability, electronic, and electrical responses of GeC nanotube under electric field effect for use in nanoelectronic devices
Keywords: مداری مولکولی; Nano-device; External electric field effect; Germanium carbide nanotube; Dipole moment; Molecular orbital
Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: Long range orbital coupling via porphyrin core
Keywords: مداری مولکولی; Density functional theory; Meso-attached ferrocenylporphyrins; Molecular orbital; Long range electronic coupling; Electronic absorption spectra
Ab initio study of structure and magnetism of bimetallic oxide clusters TiVOm, VMnOm, and MnCoOm, m = 3, 4
Keywords: مداری مولکولی; Bimetallic oxide cluster; Ab initio study; Trioxide cluster; Tetroxide cluster; Molecular orbital;
Synthesis, characterization and theoretical study of new organic copolymer based on PVK and PEDOT
Keywords: مداری مولکولی; Band structure; Density functional theory; Molecular orbital; Optical properties; Absorption; Optical spectroscopy; FTIR measurements; Polymers and organics
Geometries, stability and aromaticity of Al2P22-, [M(Al2P2)]â (MÂ =Â Li, Na, K, Cu) and N(Al2P2) (NÂ =Â Be, Mg, Ca, Zn) clusters
Keywords: مداری مولکولی; DFT calculation; Geometric structure; Nucleus-independent chemical shift; Molecular orbital;
14N NQR in the tetrazole family
Keywords: مداری مولکولی; TZ; 1H-tetrazole; ATZ; 5-aminotetrazole; ATZH; 5-aminotetrazole monohydrate; NQR; nuclear quadrupole resonance; NMR; nuclear magnetic resonance; EPR; electron paramagnetic resonance; FT-IR; Fourier transform infra-red spectroscopy; EFG; electric field gra
Quantitative structure–activity relationship studies on ironporphyrin-catalyzed cyclohexane oxidation with PhIO
Keywords: مداری مولکولی; Ironporphyrin; Cyclohexane; QSAR; Quantum chemistry; Molecular orbital
Structures and aromaticity of the C2N2â anion, M(C2N2) (MÂ =Â Li, Na, K) and [N(C2N2)]+ (NÂ =Â Be, Mg, Ca) clusters
Keywords: مداری مولکولی; DFT calculation; Geometric structure; Nucleus-independent chemical shift; Molecular orbital;
Ab initio calculation of chain structures in chalcohalide glasses
Keywords: مداری مولکولی; 71.55.Jv; 68.43.Bc; 82.35.−x; 33.45.+xGlass ceramics; Infra-red fibers; Optical fibers; Infra-red glasses; Chalcohalides; Liquid crystals and molecular liquids; Modeling and simulation; Ab initio; Density functional theory; Molecular orbital; Nano-cluster
Electronic state of sulfide-based lithium ion conducting glasses
Keywords: مداری مولکولی; 31.15.A; 31.15.ae; 31.15.E; 66.10.Ed; 71.15.Ap; 71.23.−kFast ion conduction; Ab initio; Density functional theory; Molecular orbital
Chemical environment effects on the Kβ emission spectra in P compounds
Keywords: مداری مولکولی; X-ray fluorescence; Kβ satellite lines; Molecular orbital; DV-Xα method; Phosphates and pyrophosphates;
Theoretical investigation on photochromic diarylethene: A short review
Keywords: مداری مولکولی; Diarylethene; Molecular orbital
Solid-state 17O NMR studies of organic and biological molecules
Keywords: مداری مولکولی; ADLF; adiabatic demagnetization in the laboratory frame; CCD; coupled cluster theory with double excitation; CID; configuration interaction with double excitation; CP; cross polarization; CPF; coupled pair functional; CS; chemical shift; CSA; chemical shi
Factors affecting the relative stability of a series of iminium cation stereoisomers
Keywords: مداری مولکولی; Iminium cation; Conformation; Stereochemistry; Molecular orbital;
Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines
Keywords: مداری مولکولی; Phthalocyanine; DFT method; Molecular structure; Electronic structure; Molecular orbital; IR spectra; Raman spectra
Hydrogen-induced crystallization of amorphous silicon clusters in a plasma reactor
Keywords: مداری مولکولی; 31.15.Ct; Silicon; Crystal growth; Nanocrystals; Molecular dynamics; Molecular orbital; Nanoclusters; Nanoparticles;
Ab initio configuration interaction singles (CIS) study on polycyclic aromatic molecules (I): Correlation between calculated and observed excitation energies
Keywords: مداری مولکولی; Excitation energy; CIS; PAHs; Geometry optimization; Molecular orbital;
Study on the prediction of maximum absorption wavelength for conjugated alkenes
Keywords: مداری مولکولی; Conjugated alkenes; PM3; ZINDO/S; Maximum absorption wavelength; OWFπ–π; Molecular orbital