Keywords: مدار مرئی مولکولی; Structural investigation; Vibrational; Nonlinear optical; Molecular structure; Frontier molecular orbital;
مقالات ISI مدار مرئی مولکولی (ترجمه نشده)
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Keywords: مدار مرئی مولکولی; Metals based triazole; Antimicrobial; Antioxidant; Enzyme inhibition studies; Frontier molecular orbital; Global reactivity descriptors;
Keywords: مدار مرئی مولکولی; Aryne; Contribution analysis; Frontier molecular orbital; Regioselectivity;
Efficient enhancement of second order nonlinear optical response by complexing metal cations in conjugated 7-substituted coumarin
Keywords: مدار مرئی مولکولی; Second-order nonlinear optical response; Frontier molecular orbital; Electronic transitions; Density functional theory;
Keywords: مدار مرئی مولکولی; Oxidized mercury selective adsorption; Alkali metal-based sorbents; Frontier molecular orbital; Mulliken electronegativity; Density functional theory;
Keywords: مدار مرئی مولکولی; Dye-sensitized solar cell; Density functional theory; Frontier molecular orbital; Absorption spectrum; Fluorine substitution; Adsorbed models;
Keywords: مدار مرئی مولکولی; Acetophenone thiosemicarbazone; Vibrational spectra; NBO analysis; Frontier molecular orbital; DFT;
Intramolecular hydrogen bonding promoted excited state double proton transfer mechanism based on a typical molecule: Porphycene
Keywords: مدار مرئی مولکولی; Excited state intramolecular proton transfer; Electronic Spectrum; Frontier molecular orbital; Potential energy surface;
The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: مدار مرئی مولکولی; OS; Oxidative Stress; ROS; Reactive Oxygen Species; RNS; Reactive Nitrogen Species; PG; Pelargonidin; CY; Cyanidin; DP; Delphinidin; PN; Peonidin; PT; Petunidin; MA; Malvidin; DFT; Density Functional Theory; HF; Hartree Fock; HAT; Hydrogen Atom Transfer;
Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis
Keywords: مدار مرئی مولکولی; Imidazole derivatives; Crystal structures; Spectroscopy; Frontier molecular orbital; Non-linear optical properties;
A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties
Keywords: مدار مرئی مولکولی; Suzuki coupling; Pyridine derivatives; Nonlinear optical properties single crystal; Frontier molecular orbital;
Exploring excited state hydrogen bonding interactions and proton transfer mechanism for 2,2â²-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(4-tert-butylphenol)
Keywords: مدار مرئی مولکولی; Intramolecular hydrogen bond; Proton transfer; Infrared spectra; Frontier molecular orbital; Potential energy curves;
Growth, structural, optical, mechanical and quantum chemical analysis of unidirectional grown bis(guanidinium) 5-sulfosalicylate (BGSSA) single crystal
Keywords: مدار مرئی مولکولی; X -ray diffraction; Optical bandgap; DFT; Hyperpolarizability; Frontier molecular orbital; MEP;
Structure and Frontier Molecular Orbital (FMO) energies of α-Keggin-type polyoxometalate [PW12O40]3â: A systematical study with different functionals of density functional theory
Keywords: مدار مرئی مولکولی; Polyoxometalate; Density functional theory; Frontier molecular orbital; Functionals; [PW12O40]3â;
Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study
Keywords: مدار مرئی مولکولی; BCP; bond critical point; DFT; density functional theory; FMO; frontier molecular orbital; HDPE; high-density polyethylene; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; NBO; natural bond orbital; NNN; next-nearest-n
Spectroscopic investigation and chemical properties analysis on anticancer compound; α,α,ά,ά-Tetrabromo-p-Xylene with computational analysis
Keywords: مدار مرئی مولکولی; α,α,ά,ά-Tetrabromo-p-Xylene; Mulliken charges; Contour map; NLO; Frontier molecular orbital; Electrostatic potential;
Theoretical investigation on vibrational spectra, first order hyperpolarizability and NBO analysis of 4-Phenylpyridinium hydrogen squarate
Keywords: مدار مرئی مولکولی; 4-Phenylpyridinium hydrogen squarate; Nonlinear optics; Hydrogen bonding interactions; Frontier molecular orbital; Vibrational spectrum;
Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule
Keywords: مدار مرئی مولکولی; (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide; IR spectra; NBO analysis; Frontier molecular orbital; DFT
Vibrational [FT-IR, FT-Raman] analysis, NMR and mass - Spectroscopic investigation on 3,6-Dimethylphenanthrene using computational calculation
Keywords: مدار مرئی مولکولی; 3,6-Dimethylphenanthrene; Phenanthrene; Vibrational pattern; Electronic properties; Frontier molecular orbital; Thermodynamical function;
Fluorescence response of pyridinyl- and/or dibutylaniline-capped 2,6,9,10-tetravinylanthracenes to metal ions
Keywords: مدار مرئی مولکولی; Anthracene-centered cruciform; Intramolecular charge transfer; Chemosensor; Transition metal ion; Frontier molecular orbital; Fluorescence responsive behaviors
Firstâprinciple simulations on silicon-doped armchair singleâwalled carbon nanotubes of various diameters
Keywords: مدار مرئی مولکولی; Doping and size effects; Nonlinear optical response; Carbon nanotubes; Frontier molecular orbital; Aromaticity;
Quantum chemical study of extraction characteristics of kinetic synergist OT in liquid membrane using HPMBP as carrier
Keywords: مدار مرئی مولکولی; Kinetic synergic extraction; Manoxol OT; DFT; NBO analysis; Frontier molecular orbital
Cationic cyclopentadienyliron azo-complexes: Synthesis, spectroscopic characterization, and molecular structure
Keywords: مدار مرئی مولکولی; Cationic cyclopentadienyliron azo-complex (Azo-Fc); Synthesis; Spectroscopy; Photostability; Geometric structure; Frontier molecular orbital
Theoretical studies on spectroscopic properties of ruthenium sensitizers absorbed to TiO2 film surface with connection mode for DSSC
Keywords: مدار مرئی مولکولی; Dye-sensitized solar cell; Density functional theory; Frontier molecular orbital; Absorption spectrum; TiO2 surface model; Deprotonation
Experimental and theoretical assessment of the mechanism involved in the reaction of steroidal ketone semicarbazone with hydrogen peroxide
Keywords: مدار مرئی مولکولی; Steroidal triazolidinone; Stereoselective synthesis; Density functional theory; Frontier molecular orbital; Free radical reaction mechanism
DFT/TDDFT theoretical studies on electronic structures and spectral properties of rhenium(I) phenanthrolineimidazo complexes
Keywords: مدار مرئی مولکولی; Rhenium(I) phenanthrolineimidazo complexes; Density functional theory; Frontier molecular orbital; Absorption properties;
A DFT study on the reaction mechanisms of ketene–ketone [2 + 2 + 2] cycloaddition to form 3-aryglutaric anhydrides under a Lewis acid catalysis: What is the role of BF3?
Keywords: مدار مرئی مولکولی; Density functional theory (DFT); Ketene–ketone cycloaddition; Frontier molecular orbital; Lewis acid
Theoretical study on the electronic structures and optical properties of blue phosphorescent iridium(III) complexes
Keywords: مدار مرئی مولکولی; DFT; Excited-states; Frontier molecular orbital; Reorganization energy;
Competition between cyclisation and bisimine formation in the reaction of 1,3-diaminopropanes with aromatic aldehydes
Keywords: مدار مرئی مولکولی; Hexahydropyrimidine; Imine; Hammett constant; Frontier molecular orbital; Structure-reactivity relationship; LUMO coefficient;
Contrasteric Diels-Alder reactions of 5-methyl-5-phenylcyclopentadiene
Keywords: مدار مرئی مولکولی; Cyclopentadienes; Diels-Alder reactions; Frontier molecular orbital; Facial selectivities; Substituent effects;
DFT modelling of cobalt and nickel complexes with dithiophosphinic acid
Keywords: مدار مرئی مولکولی; Density functional calculation; Molecular modelling; Phosphinate; Solvent extraction; Density functional methods; Cobalt and nickel complexes; Natural Population Analysis; Frontier molecular orbital;
Role of aromatic Ï-bridge on electron transport property in a donor-bridge-acceptor system: A computational study on frontier molecular orbitals
Keywords: مدار مرئی مولکولی; Electron transfer; Molecular electronics; Molecular wire; Donor-bridge-acceptor; HOMO-LUMO gap; Potential barrier; Frontier molecular orbital;
Highly efficient one-pot synthesis of 1-substituted-1,2,3,4-tetrahydropyrazino[1,2-a]indoles
Keywords: مدار مرئی مولکولی; Intramolecular cyclization; Benzotriazole; Lewis acid; Frontier molecular orbital;
Formation of five- and six-membered heterocyclic rings under radical cyclisation conditions
Keywords: مدار مرئی مولکولی; Radical cyclisation; Five- and six-membered heterocycles; Tributyltin hydride; Cascade cyclisation; Sulphur heterocycles; ACN; 1,1â²-azobis(cyclohexanecarbonitrile); AIBN; azobis(isobutyronitrile); AMBN; azobis(methylisobutyronitrile); ATRA; atom transfe