Keywords: تجزیه و تحلیل NBO; Drugs; Ionic liquids; Density functional theory; Benzalkonium ibuprofenate; Double active pharmaceutical ingredient; NBO analysis; Molecular orbitals; Mulliken charges;
مقالات ISI تجزیه و تحلیل NBO (ترجمه نشده)
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Keywords: تجزیه و تحلیل NBO; 2-Cholorothioxanthone; FT-IR; UV-Vis spectra; NBO analysis; HOMO-LUMO energies;
Molecular interactions in ethyl acetate-chlorobenzene binary solution: Dielectric, spectroscopic studies and quantum chemical calculations
Keywords: تجزیه و تحلیل NBO; Cole-Cole plot; Debye model; Relaxation time; NBO analysis; Dimerization;
Keywords: تجزیه و تحلیل NBO; Single crystal XRD; Hirshfeld surfaces; Hyperpolarizability; NBO analysis;
Keywords: تجزیه و تحلیل NBO; Spectroscopic studies; Single crystal XRD; HOMO-LUMO; NBO analysis; Hirshfeld surface;
Keywords: تجزیه و تحلیل NBO; 2-(Phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione; Vibrational spectra; NMR spectra; NBO analysis; MEP; HKIBBPIDOTXGAB-HSZRJFAPSA-N; HKIBBPIDOTXGAB-HSZRJFAPSA-N;
Keywords: تجزیه و تحلیل NBO; Ionophore; Ion affinity; Nanotubular cyclic peptides; DFT methods; NBO analysis;
Keywords: تجزیه و تحلیل NBO; 2-Aminodiphenylamine; Regioselective sulfonation; Natural charge; NBO analysis; Cyclic voltammetry; Antibacterial activity; EDA analysis;
Keywords: تجزیه و تحلیل NBO; Cytosine; Nitrosamine; Hydrogen bond interaction; NBO analysis; QTAIM analysis;
Keywords: تجزیه و تحلیل NBO; 2-Methyl 3,5-Dinitro benzoic acid; Vibrational analysis; NMR; NBO analysis; NLO; HOMO–LUMO
Keywords: تجزیه و تحلیل NBO; TDDFT; Naphthalene; NBO analysis; Intramolecular charge transfer; SERS
Keywords: تجزیه و تحلیل NBO; Thiophene-2-carboxylicacid; PES scan; FT-IR; NBO analysis; Molecular docking; Binding affinity
Keywords: تجزیه و تحلیل NBO; Fischer carbene; Molybdenum; DFT; Conformation analysis; NBO analysis
Keywords: تجزیه و تحلیل NBO; dehydrogenation; Homogeneous catalysis; NBO analysis; Iridium complex; Rhodium complex;
Keywords: تجزیه و تحلیل NBO; Acetophenone thiosemicarbazone; Vibrational spectra; NBO analysis; Frontier molecular orbital; DFT;
Keywords: تجزیه و تحلیل NBO; Allamanda violacea; DFT; Single crystal X-ray diffraction; Steglich esterification; HOMO–LUMO; NBO analysis
Keywords: تجزیه و تحلیل NBO; 6-Acetyl-2,2-dimethyl-chromane; DFT calculations; IR and Raman spectroscopy; NBO analysis; X-ray crystal structure determination
Keywords: تجزیه و تحلیل NBO; 2,5-Dimethylanilinium chloride monohydrate; NLO; NBO analysis; Vibrational analysis; HOMO–LUMO
Keywords: تجزیه و تحلیل NBO; Homoaromaticity; Cyclohepta-1,3,5-triene; Hypohomodesmotic reaction; Valence tautomerization; DFT calculation; NBO analysis;
Keywords: تجزیه و تحلیل NBO; Dipyrromethane; TD-DFT; NBO analysis; Hydrogen-bonding; QTAIM analysis; First hyperpolarizability;
Keywords: تجزیه و تحلیل NBO; Vibrational analysis; Electronic transition; NBO analysis; Hydrogen-bonding; QTAIM analysis; Reactivity descriptors;
Keywords: تجزیه و تحلیل NBO; Absorption; TD-DFT; Fluorescence; Sensor; NBO analysis
Blue-Green-Black phosphorene allotropes conversion: Energetically easy and potentially promising
Keywords: تجزیه و تحلیل NBO; Blue-Green-Black phosphorenes; Honeycomb lattice; NBO analysis; Hyperconjugation; Rippling phenomenon; Sizable and tunable band gap;
Tris(3,5-dimethylpyrazolyl)methane copper(I) complexes featuring one disubstituted cyanamide ligand
Keywords: تجزیه و تحلیل NBO; Tris-pyrazolylmethane complexes; Copper(I); Dialkylcyanamide ligands; QTAIM method; NBO analysis;
Synthesis, spectroscopic properties and DFT studies of copper(II) complex of (E)-1-((2,4-dichlorophenylimino)methyl)naphthalen-2-ol
Keywords: تجزیه و تحلیل NBO; Schiff base Cu(II) complex; X-Ray diffraction; FT-IR spectroscopy; DFT computations; UV-Vis. spectroscopy; NBO analysis;
Synthesis, spectroscopic, and DFT quantum chemical studies of 3- and 4-pyridylacetonitriles
Keywords: تجزیه و تحلیل NBO; FTIR; FT-Raman; DFT; NLO effect; HOMO-LUMO; MESP; NBO analysis; NMR; UV; Fukui function; Pyridylacetonitriles;
The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations
Keywords: تجزیه و تحلیل NBO; 4-methylpyridine-N-oxide; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; NBO analysis;
Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials
Keywords: تجزیه و تحلیل NBO; 4-Nitroaniline; NBO analysis; Polarizability; Hyperpolarizability; Nonlinear optical properties; DFT;
Confinement of 1âbutylâ3âmethylimidazolium in cucurbiturils
Keywords: تجزیه و تحلیل NBO; Density functional theory; Vibrational frequencies; 1H NMR; NICS; NBO analysis;
Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study
Keywords: تجزیه و تحلیل NBO; Boron nitride; BN-Y flake; Helium adsorption; NBO analysis; Physicochemical properties; Molecular modeling;
Ligands' Ï-donation and Ï-backdonation effects on metal-metal bonding in trinuclear [M3(Tr)2(L)3]2+ (Mâ¯=â¯Fe, Ni, Pd, Pt, Trâ¯=â¯tropylium and Lâ¯=â¯CO, HCN and C2H4) sandwich compounds: Theoretical investigation
Keywords: تجزیه و تحلیل NBO; Coordination chemistry; Electronic structure; NBO analysis; Bonding analysis;
Structural, spectroscopic and quantum chemical studies on copper(II) complex of 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)-pyridazinone
Keywords: تجزیه و تحلیل NBO; Cu(II) complex compound; FT-IR spectroscopy; UV-Vis. electronic transitions; HOMO-LUMO analyses; UHSEh1PBE/LanL2DZ level; NBO analysis;
Synthesis, spectroscopic characterization, and DFT studies of 1,2,3-triazole-based organosilicon compounds
Keywords: تجزیه و تحلیل NBO; 1,2,3-triazole; Organosilicon; Density functional theory; HOMO-LUMO; NBO analysis; MEP;
Experimental and computational approaches to the analysis of the molecular structure of (E)-3-(3-(4-nitrophenyl)triaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
Keywords: تجزیه و تحلیل NBO; Triazenopyrazole; X-ray diffraction; DFT; FT-IR; HOMO-LUMO analysis; 13C and 1H NMR; NBO analysis;
The estimation of H-bond and metal ion-ligand interaction energies in the G-Quadruplex ⯠Mn+ complexes
Keywords: تجزیه و تحلیل NBO; Individual interaction energies; G-quadruplex; AIM analysis; NBO analysis; Aromaticity;
Structural elucidation and physicochemical properties of an organic NLO crystal: 4-Nitrotoluene-2-sulphonic acid dihydrate
Keywords: تجزیه و تحلیل NBO; 4-Nitrotoluene-2-sulphonic acid dihydrate; Vibrational analysis; NMR; NLO; NBO analysis; HOMO-LUMO;
Hydrogen bonding interactions on 1H-1,2,3-triazole based crystals: Featuring experimental and theoretical analysis
Keywords: تجزیه و تحلیل NBO; Organic compounds; Hydrogen bonding; Optimization; NBO analysis; CHELPG atomic charges; Hyperpolarizability;
Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT
Keywords: تجزیه و تحلیل NBO; FTIR; DFT; NLO effect; HOMO-LUMO; NBO analysis; Azido-phenylethanones;
Conformational and vibrational investigations of L-Tryptophan zwitterion
Keywords: تجزیه و تحلیل NBO; L-Tryptophan; Conformational study; Vibrational assignments; IR and Raman spectra; NBO analysis;
Effect of methoxy group on NLOphoric properties of fluorescent 7-arylstyryl-2-methoxyphenylimidazo[1,2-a]pyridine - Solvatochromic and computational method
Keywords: تجزیه و تحلیل NBO; Imidazo[1,2-a]pyridine; Styryl dyes; Two photon absorption; DFT; NLO properties; NBO analysis;
Water-soluble Au13 clusters protected by binary thiolates: Structural accommodation and the use for chemosensing
Keywords: تجزیه و تحلیل NBO; Au13 MPCs; Binary thiolates; NBO analysis; Chemosensing; Bioimaging;
Fluorescence chemosensing of water-soluble Ag14 nanoclusters for lysozyme and Hg2+ ions
Keywords: تجزیه و تحلیل NBO; Ag14 NCs; NBO analysis; Fluorescence chemosensing; Lysozyme; Hg2+ detection; Bioimaging;
The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical calculations
Keywords: تجزیه و تحلیل NBO; Lanthanide dipivaloylmethanato; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; Internal rotation; NBO analysis; QTAIM;
The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study
Keywords: تجزیه و تحلیل NBO; Guanine dimer; Metal-DNA; Energy gap; NBO analysis; DFT;
Phosphorous bonding in PCl3:H2O adducts: A matrix isolation infrared and ab initio computational studies
Keywords: تجزیه و تحلیل NBO; Phosphorus bonding; Ab initio; Matrix isolation; AIM analysis; NBO analysis;
Spectral, optical, thermal, Hirshfeld, antimicrobial studies and computational calculations of a new organic crystal, 1H-benzo[d]imidazol-3-ium-3,5-dinitrobenzoate
Keywords: تجزیه و تحلیل NBO; Spectroscopic studies; Single crystal XRD; HOMO-LUMO; NBO analysis; Hirshfeld surface;
Combined DFT and NBO approach to analyze reactivity and stability of (CuS)n (n = 1-12) clusters
Keywords: تجزیه و تحلیل NBO; Copper sulfide clusters; DFT calculations; NBO analysis;
Synthesis and structural investigation of mono- and dimetallic N-heterocyclic carbene complexes of group VII transition metals
Keywords: تجزیه و تحلیل NBO; N-heterocyclic carbene; Manganese; Rhenium; Soli DFT; NBO analysis;
Kinetic and mechanistic study of substitution on a cytotoxic PtII complex with biologically relevant thiols and a density functional study
Keywords: تجزیه و تحلیل NBO; Kinetics and mechanism; Activation parameters; NBO Analysis; TD-DFT; DFT-based descriptors;
Synthesis, characterization, crystal structure and theoretical studies of 4-[(E)-(3-chloro-4-hydroxyphenyl) diazenyl]-1, 5-dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one
Keywords: تجزیه و تحلیل NBO; Azo dye; XRD study; DFT; MESP; NBO analysis;