Keywords: تجزیه و تحلیل ارتعاشی; Ezetimibe; DFT study; Hydrogen bonding; Vibrational analysis; Chemical reactivity;
مقالات ISI تجزیه و تحلیل ارتعاشی (ترجمه نشده)
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Keywords: تجزیه و تحلیل ارتعاشی; ROA; Optical activity; Raman spectroscopy; Carbohydrates; Sugars; Saccharides; Vibrational analysis;
Keywords: تجزیه و تحلیل ارتعاشی; Sulfonamide; SCXRD; Hirshfeld surface analysis; DFT calculations; Vibrational analysis;
Keywords: تجزیه و تحلیل ارتعاشی; Imipramine hydrochloride ([H-IMI]Cl); NLO; UV-Vis; PED; Vibrational analysis;
Keywords: تجزیه و تحلیل ارتعاشی; Musical instrument; Cultural heritage; Vibrational analysis; Concert harp; Erard; Cousineau; Classification;
Raman and infrared spectroscopy of carbohydrates: A review
Keywords: تجزیه و تحلیل ارتعاشی; Carbohydrates; Sugars; Saccharides; FT-Raman; ATR FT-IR; Vibrational analysis;
Keywords: تجزیه و تحلیل ارتعاشی; Vibrational analysis; DFT; Antibacterial agent
Keywords: تجزیه و تحلیل ارتعاشی; 2-Methyl 3,5-Dinitro benzoic acid; Vibrational analysis; NMR; NBO analysis; NLO; HOMO–LUMO
Keywords: تجزیه و تحلیل ارتعاشی; Vibrational analysis; B3LYP; M06-2X; Solute-solvent interaction
Keywords: تجزیه و تحلیل ارتعاشی; Adenosine; Hyperpolarizability; Vibrational analysis; FT-IR; FT-Raman
Keywords: تجزیه و تحلیل ارتعاشی; Deep eutectic solvents; Vibrational analysis; DFT; Formation mechanism
Keywords: تجزیه و تحلیل ارتعاشی; FT-IR; DFT; Vibrational analysis; MEP surface
Keywords: تجزیه و تحلیل ارتعاشی; FT-IR; FT-Raman; PES scan; Vibrational analysis;
Keywords: تجزیه و تحلیل ارتعاشی; HF; DFT; Vibrational analysis; HOMO; LUMO
Keywords: تجزیه و تحلیل ارتعاشی; 4-Vinylcyclohexene; Vibrational analysis; DFT; NLO and NBO; HOMO–LUMO
Keywords: تجزیه و تحلیل ارتعاشی; Crystal growth from solution; Vibrational analysis; Thermal analysis; SHG81.10.Dn; 63.70.+h; 81.70.Pg; 42.65.Ky
Keywords: تجزیه و تحلیل ارتعاشی; FT-Raman; Vibrational analysis; NCA; PES; TD-DFT; Docking
Keywords: تجزیه و تحلیل ارتعاشی; Single crystal XRD; FT-IR spectrum; FT-Raman spectrum; Vibrational analysis; Quantum chemical analysis;
Keywords: تجزیه و تحلیل ارتعاشی; 2,5-Dimethylanilinium chloride monohydrate; NLO; NBO analysis; Vibrational analysis; HOMO–LUMO
Keywords: تجزیه و تحلیل ارتعاشی; Hydrogen concentration; Finite temperature; First-principles calculations; Vibrational analysis; Chemical potential; Thermal equilibrium
Keywords: تجزیه و تحلیل ارتعاشی; Conformational analysis; Vibrational analysis; Crown ethers; 18-Crown-6; 18-Crown-6–alkali metal cation complexes
Keywords: تجزیه و تحلیل ارتعاشی; Vibrational analysis; Electronic transition; NBO analysis; Hydrogen-bonding; QTAIM analysis; Reactivity descriptors;
Keywords: تجزیه و تحلیل ارتعاشی; Low-barrier hydrogen bond; Photoactive yellow protein; Vibrational analysis; ONIOM; PCM
Keywords: تجزیه و تحلیل ارتعاشی; Polyaniline pernigraniline base (PANI PNB); Vibrational analysis; IR and Raman spectra; DFT; Model compounds
Vibrational spectroscopic study of isotopic effect on TcX3+ and TcX3OH (X: O, S and Se) by DFT
Keywords: تجزیه و تحلیل ارتعاشی; Isotopic effect; Vibrational analysis; Technetium -oxide -sulphide -selenide; DFT; TPSSTPSS;
Molecular structure, spectral studies, NBO, HOMO-LUMO profile, MEP and Mulliken analysis of 3β,6β-dichloro-5α-hydroxy-5α-cholestane
Keywords: تجزیه و تحلیل ارتعاشی; Chlorohydrin; Steroid; FT-IR; DFT; Vibrational analysis; HOMO-LUMO energies; NBO;
Structural, vibrational and surface analysis of Fe3BO6 nanoplates synthesized by combustion method
Keywords: تجزیه و تحلیل ارتعاشی; Self-combustion; Iron borate; Nanoplates; X-ray diffraction; X-ray photoelectron spectroscopy; Vibrational analysis;
Phase analysis, FTIR/Raman, and optical properties of Fe3BO6 nanocrystallites prepared by glass route at moderate temperature in ambient air
Keywords: تجزیه و تحلیل ارتعاشی; Glass route; Iron borate; Nanocrystallites; X-ray diffraction; Optical properties; Vibrational analysis;
Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine
Keywords: تجزیه و تحلیل ارتعاشی; Para 4-nitro-N-(2,4-dinitrophenyl) benzenamine; DFT; Vibrational analysis; Intramolecular hydrogen bonding;
Synthesis, crystal structure, vibrational profiling, DFT studies and molecular docking of N-(4-chloro-2-{[2-(1H-indol-2-ylcarbonyl) hydrazinyl](oxo)acetyl}phenyl)acetamide.DMSO: A new antiproliferative agent
Keywords: تجزیه و تحلیل ارتعاشی; Indole; Crystal structure; Vibrational analysis; Molecular docking; Anticancer;
DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties
Keywords: تجزیه و تحلیل ارتعاشی; (Benzylthio)acetic acid; DFT calculations; PES scan analysis; Molecular geometry; Vibrational analysis; HOMO-LUMO; Mulliken atomic charges, MEP and ESP surfaces;
Structural elucidation and physicochemical properties of an organic NLO crystal: 4-Nitrotoluene-2-sulphonic acid dihydrate
Keywords: تجزیه و تحلیل ارتعاشی; 4-Nitrotoluene-2-sulphonic acid dihydrate; Vibrational analysis; NMR; NLO; NBO analysis; HOMO-LUMO;
Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods
Keywords: تجزیه و تحلیل ارتعاشی; Picolinic and isonicotinic acids; Monomer and dimer; DFT; Vibrational analysis; NMR; UV-Visible; Hyperpolarizability;
Vibrational analysis of the fullerene family using Tersoff potential
Keywords: تجزیه و تحلیل ارتعاشی; Spherical fullerenes; Natural frequencies; Vibrational analysis; Tersoff potential;
Vibrational analysis of dibenzo-18-crown-6. Effect of dispersion correction on the calculated vibrational spectra
Keywords: تجزیه و تحلیل ارتعاشی; Crown ethers; Dibenzo-18-crown-6; Vibrational analysis; Conformational analysis; Atom pair-wise dispersion correction; B3LYP-D3;
Structural confirmation, single X-ray crystallographic behavior, molecular docking and other physico-chemical properties of gerberinol, a natural dimethyl dicoumarol from Gerbera lanuginosa Benth. (Compositae)
Keywords: تجزیه و تحلیل ارتعاشی; Gerbera lanuginosa; Gerberinol; Dicoumarol derivative; Spectral and X-ray crystallographic studies; DFT calculations; Vibrational analysis; 1H NMR; Molecular docking; In silico anticoagulant and anticancer activities;
Effect of Graphite and Copper Oxide on the Performance of High Potential Li[Fe1/3Ni1/3Co1/3]PO4 Olivine Cathodes for Lithium Batteries
Keywords: تجزیه و تحلیل ارتعاشی; High-voltage cathodes; Lithium batteries; Olivine structure; Cyclic voltammetry; Vibrational analysis;
Ab initio investigation of possible candidate structures and properties of water cluster (H2O)7+ via particle swarm optimization method
Keywords: تجزیه و تحلیل ارتعاشی; (H2O)7+ cluster; Gibbs free energy; Singly occupied molecule orbital (SOMO); Vibrational analysis; Topological analysis;
Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking
Keywords: تجزیه و تحلیل ارتعاشی; H-bond; Vibrational analysis; AIM; NBO; Molecular docking;
Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one
Keywords: تجزیه و تحلیل ارتعاشی; 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one; Nonlinear optical material; Vibrational analysis; Hyperpolarizability; Tera hertz spectroscopy;
Molecular structure, vibrational, factor group, optical and second order polarizability analysis of the l-prolinium trichloroacetate: A computational approach
Keywords: تجزیه و تحلیل ارتعاشی; Vibrational analysis; Density functional theory; Optical properties; Nonlinear optical properties;
Combined spectroscopic, XRD crystal structure and DFT studies on 2-(ethylthio)pyrimidine-4,6-diamine
Keywords: تجزیه و تحلیل ارتعاشی; Diaminopyrimidine; X-ray; Vibrational analysis; DFT; MEP;
Vibrational and spectroscopic analysis of white light emitting Bi2SiO5 nanophosphor
Keywords: تجزیه و تحلیل ارتعاشی; Photoluminescence; Vibrational analysis; Nanophosphor; Lanthanide elements;
Vibrational spectra and molecular structure of isomeric 1-(adamantan-1-ylcarbonyl)-3-(dichlorophenyl)thioureas
Keywords: تجزیه و تحلیل ارتعاشی; 1-Acyl-thiourea; Synthesis; Crystal structure; Vibrational analysis; Hydrogen bonding; JJBHYZFNONQKDV-QRJHILFXSA-N; FMWUTVLFGINRAJ-QRJHILFXSA-N;
Perspective on quantifying electron localization/delocalization, non-linear optical response and vibrational analysis of 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline
Keywords: تجزیه و تحلیل ارتعاشی; DFT; NBO; ELF; QTAIM; Vibrational analysis;
Antimycobacterial, antimicrobial activity, experimental (FT-IR, FT-Raman, NMR, UV-Vis, DSC) and DFT (transition state, chemical reactivity, NBO, NLO) studies on pyrrole-isonicotinyl hydrazone
Keywords: تجزیه و تحلیل ارتعاشی; Solvent effect; NMR spectroscopy; TD-DFT calculations; Vibrational analysis; Reactivity descriptors;
Synthesis, molecular structure and vibrational analysis of D-D-A based carbazole decorated phenothiazine-3-carbaldehyde: Experimental (FT-IR, UV and NMR) and density functional theory (DFT) calculations
Keywords: تجزیه و تحلیل ارتعاشی; Carbazole; Phenothiazine; Vibrational analysis; HOMO-LUMO; Electrostatic potential;
Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
Keywords: تجزیه و تحلیل ارتعاشی; Sunitinib; DFT; NBO; HOMO-LUMO; Hydrogen bonding; Vibrational analysis;
Spectroscopic (FT-IR, FT-Raman, UV, NMR, NLO) investigation and molecular docking study of 1-(4-Methylbenzyl) piperazine
Keywords: تجزیه و تحلیل ارتعاشی; Conformational analysis; Vibrational analysis; Molecular docking study;
Molecular structure, nonlinear optical studies and spectroscopic analysis of chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one by DFT calculations
Keywords: تجزیه و تحلیل ارتعاشی; (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one; Vibrational analysis; DFT; NMR; NLO activity; UV;