Keywords: مدار بیضوی طبیعی; Natural bond orbital; Natural resonance theory; Claisen reaction; Reaction mechanism;
مقالات ISI مدار بیضوی طبیعی (ترجمه نشده)
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Keywords: مدار بیضوی طبیعی; Coumarin; Thiazolyl; Crystal structure; Hydrogen bonding; Natural Bond Orbital;
Keywords: مدار بیضوی طبیعی; Cytosine; Imidazolium bromide ionic liquid; Atoms in molecules; Natural bond orbital;
Keywords: مدار بیضوی طبیعی; Pyrazinamide; Cyclic peptide nanotube; Density functional theory; Hydrogen bond; Atom in molecules; Natural bond orbital;
Keywords: مدار بیضوی طبیعی; Vibrational spectra; HOMO-LUMO; Density functional theory; Natural bond orbital; Solvation; Coumarin dyes;
A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid
Keywords: مدار بیضوی طبیعی; GA; Gallic acid; DFT; density functional theory; NBO; Natural Bond Orbital; ESP; electrostatic potential; SDF; standard data file; GJF; Gaussian Job File; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied Molecular Orbital; AIP; Adiabatic
Keywords: مدار بیضوی طبیعی; Itraconazole; Ketoconazole; Density functional theory; Infrared spectrum; Ultraviolet-visible spectrum; Natural bond orbital;
Keywords: مدار بیضوی طبیعی; Exalite laser dyes; ZINDO-PCM; Natural bond orbital; Dipole moments; Solvatochromism; DFT and TD-DFT;
Keywords: مدار بیضوی طبیعی; Vibrational spectroscopy; Ultraviolet-visible; Density functional theory; Fukui function; Natural bond orbital; Molecular docking;
The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Keywords: مدار بیضوی طبیعی; B3LYP; Becke 3 parameter Lee - Yang - Parr functional; CA; carbonic anhydrase; CHARMM; Chemistry at HARvard Molecular Mechanics; DFT; density functional theory; FF; force field; MD; Molecular Dynamics; NAMD; Nanoscale Molecular Dynamics; NBO; Natural
Keywords: مدار بیضوی طبیعی; Thiazolidine-2,4-dione; Cyclic water complexes; Density functional theory; Natural bond orbital; Hydrogen bonds; Relative stability
Keywords: مدار بیضوی طبیعی; fluorescent probes; cyanide detection; hydrogen bond; potential energy curve; natural bond orbital; DFT calculation;
Keywords: مدار بیضوی طبیعی; Catalyst descriptor; Natural Bond Orbital; Adsorption; Carbon monoxide; Methyl
Keywords: مدار بیضوی طبیعی; DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr; BDE; bond dissociation energy; IP; ionization potential; ZPE; zero point energy; NBO; natural bond orbital; IC50; the half-maximal inhibitory concentration; DPPH; 2,2-diphen
Keywords: مدار بیضوی طبیعی; 2-AID; 2-acetylindan-1,3-dione; C-form; closed form; O-form; open form; DFT; Density Functional Theory; NBO; Natural Bond Orbital; AIM; Atoms-In-Molecule; IMHB; intramolecular hydrogen bond; BCP; Bond Critical Point; MEPS; molecular electrostatic potentia
Conformational study of the electronic interactions and nitric oxide release potential of new Sânitrosothiols esters derivatives of ibuprofen, naproxen and phenyl acids substituted (SNO-ESTERS): Synthesis, infrared spectroscopy analysis and theoretical
Keywords: مدار بیضوی طبیعی; SâNitrosothiols; Nitric oxide; Synthesis; Infrared spectroscopy; Theoretical calculations; Natural Bond Orbital;
Structural reactivity analyses of a neoflavonoid 4-methoxydalbergione using vibrational spectroscopy and quantum chemical calculations
Keywords: مدار بیضوی طبیعی; 4-Methoxydalbergione; FT-IR; FT-Raman; Natural bond orbital; Chemical reactivity; Molecular docking;
Impact of zeolite-Y framework on the geometry and reactivity of Ru (III) benzimidazole complexes - A DFT study
Keywords: مدار بیضوی طبیعی; Zeolite Y; Benzimidazole; Density functional theory; Time dependant-density functional theory; Natural bond orbital; Phenol oxidation;
The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: مدار بیضوی طبیعی; 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;
Alkanoylation of quinazoline by nucleophilic aromatic substitution: Combined experimental and computational study
Keywords: مدار بیضوی طبیعی; Nitrogen heterocycles; Breslow intermediate; Alkanoylation; Natural bond orbital; CC bond formation;
Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide
Keywords: مدار بیضوی طبیعی; Sulfadiazine; Ortho-vanillin; Single crystal; Density functional theory; Nonlinear optical properties; Natural bond orbital;
Structural, SC-XRD and spectroscopic investigation of schiff base derivatives: A joint experimental and DFT investigation
Keywords: مدار بیضوی طبیعی; Bis-schiff bases; Single crystal; Non-covalent interactions; Density functional theory; Natural bond orbital; Frontier molecular orbitals;
X-ray, DFT, FTIR and thermal study of the antimicrobial N-benzenesulfonyl-1H-1,2,3-benzotriazole
Keywords: مدار بیضوی طبیعی; N-benzenesulfonyl benzotriazole; Trypanosoma cruzi; 3D structure; FTIR; Thermal analysis; NBSBZT; N-benzenesulfonyl-1H-1,2,3-benzotriazole; BZT; Benzotriazole; SCXRD; Single Crystal X-ray Diffraction; XRPD; X-ray Powder Diffraction; DFT; Density Functiona
N-heterocyclic carbene supported halosilylenes: New frontiers in an emerging field
Keywords: مدار بیضوی طبیعی; Ar; aryl; Et; ethyl; cAAC; cyclic alkyl(amino) carbene; Cp; η-cyclopentadienyl; Cp*; η-pentamethyl cyclopentadienyl; DFT; density functional theory; diip; 2,6-diisopropylphenyl; EI-MS; electron ionization mass spectrometry; HOMO; highest occupied molecu
Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance
Keywords: مدار بیضوی طبیعی; DSSC; dye-sensitized solar cells; LUMO; lowest unoccupied molecular orbital; HOMO; highest occupied molecular orbital; FF; fill factor; VOC; open circuit voltage; JSC; short-circuit photocurrent density; ÎGinj; free energy change of electron injection; Î
Syntheses, crystal structure determinations of two-dimensional main-group p-block metal lead(II) complexes
Keywords: مدار بیضوی طبیعی; Main-group p-block metal; Lead(II) complexes; Natural bond orbital; pH;
Theoretical study on interactions between Trifluoromethanesulfonate (Triflate) based ionic liquid and thiophene
Keywords: مدار بیضوی طبیعی; ILs; ionic liquids; [EMIM]+; Â 1-ethyl-3-methylimidazolium cation; [EPY]+; Â 1-ethylpyridinium cation; [EPYRO]+; Â 1-ethyl-1-methylpyrrolidinium cation; [EPIP]+; Â 1-ethyl-1-methylpiperidinium cation; [OTf]â; Â trifluoromethanesulfonate anion; [EMIM]+[O
Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: A DFT study
Keywords: مدار بیضوی طبیعی; NAs; naphthenic acids; ILs; ionic liquids; [BMIM][BF4]; 1-butyl-3-methylimidazolium tetrafluoroborate; CHCA; cyclohexanecarboxylic acid; CPCA; cyclopentanecarboxylic acid; BA; benzoic acid; CHPA; cyclohexanepentanoic acid; CHDCA; 1,4-cyclohexanedicarboxyl
Investigations on the frontier orbitals of FeFn (n = 1-6) superhalogen complexes and prediction of novel salt series Li-(FeFn)
Keywords: مدار بیضوی طبیعی; Density functional theory; Superhalogen; Natural bond orbital; HOMO/LUMO; Supersalt;
Spectroscopic and molecular docking studies on N,N-di-tert-butoxycarbonyl (Boc)-2-amino pyridine: A potential bioactive agent for lung cancer treatment
Keywords: مدار بیضوی طبیعی; Vibrational spectroscopy; Ultraviolet-visible; Density functional theory; Bio-activity; Molecular docking; Anti cancer activity; Natural bond orbital;
Investigation of inclusion complexation of acetaminophen with pillar [5]arene: UV-Vis, NMR and quantum chemical study
Keywords: مدار بیضوی طبیعی; NBO; natural bond orbital; NCI; noncovalent interactions; AIM; atoms in molecules; BCP; bond critical point; P5; pillar [5]arene; AAP; acetaminophen; NMR; nuclear magnetic resonance spectrum; DFT; density functional theory; MESP; molecular electrostatic p
Molecular structure, FT IR, NMR, UV, NBO and HOMO-LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311Â ++G(d,2p) basis sets
Keywords: مدار بیضوی طبیعی; Crystal structure; Natural bond orbital; FT IR; NMR and UV-Vis spectrum; HOMO and LUMO energies; DFT computational method;
Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent
Keywords: مدار بیضوی طبیعی; Vibrational spectroscopy; Ultraviolet-visible; Density functional theory; Bio-activity; Molecular docking; Anti-tumor activity; Natural bond orbital;
Ferrocene chromophores continue to inspire. Fine-tuning and switching of the second-order nonlinear optical response
Keywords: مدار بیضوی طبیعی; A; acceptor; Az+; azulenylium; BINOL; 1,1â²-bi-2-naphthol; BLA; bond length alternation; BODIPY; 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; CNS; cyanostilbene; Cp; cyclopentadiene; CPCM; Cossi and Barone's conductor like polarisable continuum model; C
Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study
Keywords: مدار بیضوی طبیعی; Deferiprone–ferric complex; Solvent effect; Binding energy; Natural bond orbital; Reactivity indices
A DFT study on the absorption mechanism of vinyl chloride by ionic liquids
Keywords: مدار بیضوی طبیعی; Ionic liquids; Vinyl chloride; DFT; Natural bond orbital;
Theoretical study of poly(azolyl)borane radical anions
Keywords: مدار بیضوی طبیعی; DFT; density functional theory; NBO; natural bond orbital; LB; Lewis base; BDE; bond dissociation energy; az; azolyl; Pyrr; pyrrolyl; Indo; indolyl; Pyra; pyrazolyl; Imi; imidazolyl; Inda; indazolyl; Benimi; benzimidazolyl; tria124; 1,2,4-triazolyl; tria1
Structural, spectroscopic, nonlinear optical and electronic properties of calcium N-phthaloylglycinate: A combined experimental and theoretical study
Keywords: مدار بیضوی طبیعی; Calcium N-phthaloylglycinate; Nonlinear optic; Fluorescence; Density functional theory; Natural bond orbital
Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study
Keywords: مدار بیضوی طبیعی; 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
Synthesis, spectral analysis and quantum chemical studies on molecular geometry of (2E,6E)-2,6-bis(2-chlorobenzylidene)cyclohexanone: Experimental and theoretical approaches
Keywords: مدار بیضوی طبیعی; Cyclohexanone; Density functional theory; Hyperpolarizability; Natural bond orbital; Non linear optical; Molecular electrostatic potential
Double hydrogen bond interaction in 7-azaindole complexes with protic solvents
Keywords: مدار بیضوی طبیعی; 7-Azaindole; Protic solvent; Double hydrogen bond; Atoms in molecules; Natural bond orbital; Aromaticity; Energy decomposition analysis;
Recent advances in η2-disilene and η2-disilyne mononuclear transition metal complexes and related compounds
Keywords: مدار بیضوی طبیعی; 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
Hydrogen storage by N-ethylcarbazol as a new liquid organic hydrogen carrier: A DFT study on the mechanism
Keywords: مدار بیضوی طبیعی; Hydrogen storage; Kinetics; Organic liquids; Activation energy; N–ethylcarbazole; Natural bond orbital
Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile
Keywords: مدار بیضوی طبیعی; Vibrational analysis; Density functional theory studies; Frontier molecular orbitals; Thermo dynamic parameters; First order hyperpolarizability; Natural bond orbital
Addition compounds between carbones, CL2, and main group Lewis acids: A new glance at old and new compounds
Keywords: مدار بیضوی طبیعی; Bipy; bipyridine; DCM; dichloromethane; DFT; density functional theory; DME; dimethoxyethane; DMSO; dimethylsulfoxide; DMAP; 4-dimethylaminopyridine; Dppm; tetraphenyldiphosphino methane; EDA; energy decomposition analysis; FLP; frustrated Lewis pair; HOM
Critical assessment of the intramolecular hydrogen bonding (IMHB) interaction in two isomeric hydroxynicotinic acids: A computational approach
Keywords: مدار بیضوی طبیعی; Density functional theory; Intramolecular hydrogen bonding; Atoms-In-Molecule; Bond critical point; Natural Bond Orbital; Resonance assisted hydrogen bond;
A QSPR approach for the fast estimation of DFT/NBO partial atomic charges
Keywords: مدار بیضوی طبیعی; Partial atomic charge; Natural Bond Orbital; Density Functional Theory; Machine learning; Random forest; Neural network
Comparative study of Eâ¯N (E = Se/Te) intramolecular interactions in organochalcogen compounds using density functional theory
Keywords: مدار بیضوی طبیعی; Atoms-in-Molecule (AIM); Secondary bonding interaction; Natural bond orbital; Organochalcogen compound; DFT;
Quantum chemical exploration of the intramolecular hydrogen bond interaction in 2-thiazol-2-yl-phenol and 2-benzothiazol-2-yl-phenol in the context of excited-state intramolecular proton transfer: A focus on the covalency in hydrogen bond
Keywords: مدار بیضوی طبیعی; Intramolecular hydrogen bond; Hyperconjugative charge transfer; Aromaticity; ESIPT; Atoms-In-Molecules; Natural Bond Orbital;
Density functional theory study on (Mg(BH4))n (n = 1-4) clusters as a material for hydrogen storage
Keywords: مدار بیضوی طبیعی; Density functional theory; Natural bond orbital; Bond dissociation energy; (Mg(BH4)2)n (n = 1-4) clusters;