Keywords: طیف ارتعاش; Hydrogen bonds; TD DFT; Vibrational spectra; Blue shifted; Excited states;
مقالات ISI طیف ارتعاش (ترجمه نشده)
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Keywords: طیف ارتعاش; Glycols; Vibrational spectra; Electronic absorption spectra; Rotational and distortional constants; Water solvent;
Keywords: طیف ارتعاش; Salts of dimethylglycine; Crystal structure; Vibrational spectra; Dimeric cation;
Keywords: طیف ارتعاش; Cycloheximide; Vibrational spectra; NMR; EPR; NCI; QTAIM;
Keywords: طیف ارتعاش; Diketopyrrolopyrrole; Vibrational spectra; UV-Vis spectra; Fluorescence; DFT;
Keywords: طیف ارتعاش; Vibrational spectra; HOMO-LUMO; Density functional theory; Natural bond orbital; Solvation; Coumarin dyes;
Keywords: طیف ارتعاش; Dieldrin; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: طیف ارتعاش; Carquejiphenol; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: طیف ارتعاش; Partially metal-doped phosphate; Thermal decomposition process; Deconvolution technique; Vibrational spectra; Factor group splitting analysis;
Keywords: طیف ارتعاش; 1-Butyl-3-methylimidazolium nitrate; Vibrational spectra; Molecular structure; Quantum-chemical descriptors; DFT calculations;
First fluoridoaluminate salt of amino acids
Keywords: طیف ارتعاش; Salts of amino acids; Fluoridoaluminate; Crystal structure; Vibrational spectra; Dimeric cation;
Keywords: طیف ارتعاش; Diketopyrrolopyrrole; Vibrational spectra; UV-Vis spectra; Fluorescence; DFT;
Keywords: طیف ارتعاش; Cluster ions; Geometrical structure; Vibrational spectra; Barium diiodide; Enthalpies of formation; Thermodynamic functions; DFT; MP2 and MP4;
Keywords: طیف ارتعاش; Guanidinium phosphates; GuH2PO4; Gu2HPO4·H2O; Gu3PO4· 32 H2O; Refractive indices; Nonlinear optical properties; Vibrational spectra;
Keywords: طیف ارتعاش; Time-dependent density functional method (TD DFT); Excited states; Vibrational spectra; Electronic spectra; Blue shifted hydrogen bonds;
Keywords: طیف ارتعاش; 1,3-Bis(carboxymethyl)imidazolium nitrate; Crystal structure; Vibrational spectra; Thermal stability; Hydrogen bond;
Vibrational-electronic properties of intra/inter molecular hydrogen bonded heterocyclic dimer: An experimental and theoretical study of pyrrole-2-carboxaldehyde
Keywords: طیف ارتعاش; Vibrational spectra; ESIerPT; Dimer; NBOs;
Keywords: طیف ارتعاش; Water clusters; Vibrational spectra; Inelastic neutron scattering; Protein hydration water;
Keywords: طیف ارتعاش; Geopolymers; Alkaline solution; Calcined clays; Mechanical properties; Vibrational spectra; Si/Al; Si/K and K/Al ratio;
Keywords: طیف ارتعاش; 2-Nitro-2-phenyl-propane-1,3-diol; Vibrational spectra; DFT; IR; Raman;
Keywords: طیف ارتعاش; Barium dibromide; Cluster ions; DFT; MP2; MP4; Geometrical structure; Vibrational spectra; Enthalpies of ion molecular reactions; Enthalpies of formation; Thermodynamic functions;
Keywords: طیف ارتعاش; 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: طیف ارتعاش; Vibrational spectra; Electronic properties; TD-DFT; Drug docking; Carbocysteine; Drug activity;
Keywords: طیف ارتعاش; Molecular structure; Vibrational spectra; Polarizabilities; NBO; HOMO-LUMO energy;
Keywords: طیف ارتعاش; NBO; Z-scan; Hyperpolarizability; Cubic nonlinearity; Vibrational spectra;
Keywords: طیف ارتعاش; Benzyl isoquinolinium picrate; Crystal structure; Weak interaction; Vibrational spectra; Photoluminescent properties;
Keywords: طیف ارتعاش; X-ray diffraction; NMR; Vibrational spectra; Thermal studies; UV–vis and nonlinear optical material
Keywords: طیف ارتعاش; Tetracyanoplatinate(II) complex; Copper(II) complex; Zinc(II) complex; 4-(2-Aminoethyl)pyridine complex; Vibrational spectra; Crystal structure
Keywords: طیف ارتعاش; Cesium chloride; Molecular and ionic clusters; Geometrical structure; Vibrational spectra; Thermodynamic properties;
Keywords: طیف ارتعاش; Syringaldehyde; DFT; Vibrational spectra; Structure; Anion;
Keywords: طیف ارتعاش; Chlorogenic acid; Vibrational spectra; NMR spectra; UV spectrum; DFT calculations
Keywords: طیف ارتعاش; Hydrogen peroxide; Quartz; Vibrational spectra; SFG; MD
Keywords: طیف ارتعاش; DFT calculations; Prothionamide; Potential energy surface map; NBO; Vibrational spectra; ELF
Keywords: طیف ارتعاش; Tricyclic bisguanidine; Vibrational spectra; Molecular structure; Force field; DFT calculations
Keywords: طیف ارتعاش; Benzoic acid derivatives; Organosilicon compounds; Computational chemistry; Vibrational spectra; Electronic absorption spectra; HOMO-LUMO
Keywords: طیف ارتعاش; Peroxido/peroxo complexes of vanadium; Peroxidovanadates; Molecular structure; Vibrational spectra; 51V NMR spectra; Thermal decomposition
Keywords: طیف ارتعاش; Barium difluoride; Cluster ions; DFT; MP2; MP4; Geometrical structure; Vibrational spectra; Enthalpy of ion molecular reactions; Enthalpy of formation; Thermodynamic functions;
Keywords: طیف ارتعاش; Baghdadite; Vibrational spectra; Ab initio; MIR spectroscopy; FIR spectroscopy; Raman spectroscopy; Biomaterial
Keywords: طیف ارتعاش; 2-Acetylpyridine; Vibrational spectra; Molecular structure; Density functional theory
Keywords: طیف ارتعاش; Hydroxy-substituted chalcones; DFT calculations; HOMO–LUMO; Vibrational spectra
Keywords: طیف ارتعاش; Sodalite; Zeolite A; β cage; Ab initio calculation; Vibrational spectra
Keywords: طیف ارتعاش; Isothiazole derivatives; Vibrational spectra; Molecular structure; Force field; DFT calculations
Keywords: طیف ارتعاش; QPPO; NLO; TED; NBO; HOMO-LUMO; Vibrational spectra;
Keywords: طیف ارتعاش; Density functional theory; Graphene; Adsorption; Vibrational spectra; Infrared intensities;
Keywords: طیف ارتعاش; Vibrational spectra; Ultraviolet absorption spectra; Electronic excited state; Molecular structure; 2,3,5,6-Tetrafluoropyridine;
Keywords: طیف ارتعاش; 6-Nitro-1,3-benzothiazole-2(3H)-thione; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: طیف ارتعاش; Ab initio calculations; Chalcogen-bonded complexes; Molecular structures; Interaction energies; Vibrational spectra
Keywords: طیف ارتعاش; Isobavachalcone; 4-Hydroxyderricin; Density functional; Vibrational spectra; NMR; UV–vis absorption spectra
Keywords: طیف ارتعاش; Tris-[3-(trimethoxysilyl)propyl] isocyanurate; Sol–gels; Xerogels; Vibrational spectra; Corrosion protection; Thermal decomposition
Keywords: طیف ارتعاش; Vibrational spectra; Tautomers; HOMO–LUMO; NBO