Keywords: تجزیه و تحلیل اوربیتال طبیعی; Rotational spectroscopy; Conformer structures; Internal rotation; Quantum chemical calculations; Natural bond orbital analysis;
مقالات ISI تجزیه و تحلیل اوربیتال طبیعی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: تجزیه و تحلیل اوربیتال طبیعی; (4αâ6â³, 2α â O â 1â³)-phenylflavans; Catechin; Proanthocyanidins; Antioxidants; Density functional theory; Atoms in molecules; Natural bond orbital analysis; Bond dissociation enthalpies; Ionization potentials; Donor-acceptor interactions;
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Pasiniazid; Electrostatic potential surface analysis; X-ray powder diffraction; Vibrational assignments; Natural bond orbital analysis;
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Boron; DFT; CBS-QB3; Cyclic (alkyl) (amino) carbene; Natural bond orbital analysis;
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Pyrrole; NH stretching vibration; Jet-cooled cluster; IR cavity ringdown spectroscopy; Solvated structure; DFT calculation; Natural bond orbital analysis; Cooperative effect;
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Crystal X-ray diffraction structure; Ab initio MO calculations; Natural bond orbital analysis; Infrared and Raman spectroscopy;
Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Serotonin; Atoms in molecules theory; Density functional theory; Ionization potentials; Bond dissociation enthalpies; Molecular electrostatic potential; Natural bond orbital analysis; Conformational search;
A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Single-walled carbon nanotubes; Natural bond orbital analysis; Electrostatic potential; Atomic charge analysis; Bond order analysis;
Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Vibrational spectral analysis; Ultraviolet–visible spectral analysis; Density functional theory studies; Fukui function; Natural bond orbital analysis; Molecular reactivity analysis
Density functional theory study of the Eu(III) and Am(III) complexes with two 1,10-phenanthroline-type ligands
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Density functional theory study; Second-order Moller–Plesset perturbation theory; Selective extraction; Natural bond orbital analysis; Wiberg Bond Indices
Density functional theory studies of Pb (II) interaction with chitosan and its derivatives
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Density functional theory; Natural bond orbital analysis; Molecular electrostatic potential maps;
Theoretical studies on the dissolution of chitosan in 1-butyl-3-methylimidazolium acetate ionic liquid
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Chitobiose; Acetic-based ionic liquid; Vibration mode analysis; Natural bond orbital analysis; Atom in molecules analysis
FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl} – l-Alanine – Glycine ethyl ester
Keywords: تجزیه و تحلیل اوربیتال طبیعی; FT-Raman; FTIR; Density functional theory; Intramolecular charge transfer; Natural bond orbital analysis; Docking
Conformational preferences of 3,4-dihydroxyphenylacetic acid (DOPAC)
Keywords: تجزیه و تحلیل اوربیتال طبیعی; 3,4-Dihydroxyphenylacetic acid (DOPAC); Matrix-isolation infrared spectroscopy; Quantum chemical calculations; Potential energy surface; Natural Bond Orbital analysis; Energy barrier
Theoretical and experimental study of a novel psolaren derivate: (E)-9-(3,4-dimethylpent-2-enyloxy)-7H-furo[3,2-g]chromen-7-one
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Structural X-ray diffraction; DFT calculations; Natural bond orbital analysis; Infrared and Raman spectroscopy; Psoralen; Furocoumarin
DFT investigations of the reaction mechanism of diethyl carbonate synthesis catalyzed by Cu(I)/β or Pd(II)/β zeolites
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Density functional theory; Oxidative carbonylation; Diethyl carbonate; Ethanol; Mechanism; Natural bond orbital analysis;
Charge delocalization in Z-isomers of (4α â 6â³, 2α â O â 1â³)-phenylflavans with R = H, OH and OCH3. Effects on bond dissociation enthalpies and ionization potentials
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Ionization potentials; Proanthocyanidins; Density functional theory; Atoms in molecules; Natural Bond Orbital analysis; Bond dissociation enthalpies;
Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Ab initio calculations; DFT calculations; Natural bond orbital analysis; Infrared spectroscopy; Raman spectroscopy; Trimethylsilyl trichloroacetate
DFT study of [Fe@B36N36]n+ (n=2, 3) endohedral nanocages: Chemical reactivity, NBO analysis and thermochemistry
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Density functional theory; B36N36; Natural bond orbital analysis; [Fe@B36N36]n+; Chemical reactivity indexes
Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2-fluoro benzamide – A DFT approach
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Vibrational spectra; NMR; DFT; Natural bond orbital analysis; HOMO–LUMO; Orthofluoro benzamide
Molecular structure and vibrational spectral investigation of charge transfer NLO crystal Naphthalene Picrate for THz application
Keywords: تجزیه و تحلیل اوربیتال طبیعی; DFT calculation; Natural Bond Orbital analysis; Hyperpolarizability calculation; Vibrational spectra; Terahertz spectra
Quantum chemical characterization of magnesium carbenoids
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Carbene; Density functional theory calculation; Magnesium carbenoid; Natural bond orbital analysis; Quantum chemical calculation; Substitution reactionDFT, density functional theory; NBO, natural bond orbital; LUMO, lowest unoccupied molecular orbital; HO
Synthesis and vibrational properties of trifluoromethyl trifluoromethanethiosulfonate and comparison with covalent sulfonates
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Quantum chemical calculations; Internal rotational barrier; Fourier-type expansion; Natural bond orbital analysis; Vibrational spectroscopy
Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Quantum chemical calculations; Internal rotational barrier; Fourier-type expansion; Natural bond orbital analysis; Vibrational spectroscopy;
Electronic absorption and vibrational spectra and nonlinear optical properties of l-valinium succinate
Keywords: تجزیه و تحلیل اوربیتال طبیعی; FT-Raman; FTIR; Density functional theory; Potential energy distribution; Intramolecular charge transfer; Natural bond orbital analysis;
Quantum chemical computations including intermolecular interactions, natural bond orbital analysis and scaled quantum mechanical force field calculations on bezafibrate—A cholesterol drug for HIV infected
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Bezafibrate; FT-IR and Raman spectra; Density functional theory; Scaled quantum mechanical calculations; Natural bond orbital analysis; Protein stability
A natural bond orbital analysis of hydrocarbon radicals
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Radicals; Hyperconjugation; Natural bond orbital analysis;
Synthesis, spectroscopic and structural properties of CF3SO2OCCl3
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Ab initio calculations; DFT calculations; Internal rotational barrier; Fourier-type expansion; Natural bond orbital analysis; Vibrational spectroscopy;
Are hydrogen bonds responsible for glycine conformational preferences?
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Conformational analysis; Amino acids; Glycine; Natural bond orbital analysis; Quantum theory of atoms in molecules;
Electronic structure, molecular electrostatic potential and hydrogen bonding in DMSO–X complexes (X = ethanol, methanol and water)
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Molecular electrostatic potential topology; Molecular electron density topology; Natural bond orbital analysis; Frequency shift
Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Density functional theory; Natural bond orbital analysis; Non-linear optical properties; IR and UV–vis spectra; Schiff base
Bonding interactions in EDTA complexes
Keywords: تجزیه و تحلیل اوربیتال طبیعی; EDTA complexes; DFT; Metal-ligand interactions; Energy partitioning analysis; Natural bond orbital analysis;
Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Gas electron diffraction; ab initio calculations; DFT calculations; Internal barrier to rotation; Fourier-type expansion; Natural bond orbital analysis
Structural and vibrational analysis of thymoquinone
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Ab initio calculations; DFT calculations; Internal barrier to rotation; Fourier-type expansion; Natural bond orbital analysis; Infrared spectroscopy; Raman spectroscopy; Thymoquinone
Structures and aromaticities of doped P4Mq (M = S, Se, q = 0; M = Si, Ge, q = 2â) species from theoretical study
Keywords: تجزیه و تحلیل اوربیتال طبیعی; P4S; P4Se; Aromaticity; Nucleus-independent chemical shifts; Natural bond orbital analysis;
Density functional theory study on hydrogen bonding interaction of luteolin-(H2O)n
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Density functional theory; Luteolin; Hydrogen bond; Natural bond orbital analysis; Basis set superposition error;
Metal-ligand interactions in Fe(II)-dioxime complexes
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Transition metal dioxime complexes; Hydrogen bonding; Charge transfer interactions; DFT computations; Natural bond orbital analysis;
Theoretical study for a complex of 1,2,5-thiadiazole with formic acid
Keywords: تجزیه و تحلیل اوربیتال طبیعی; 1,2,5-Thiadiazole; Formic acid; Intermolecular interaction; Binding energy; Natural bond orbital analysis;
DFT study of the interaction between 3-nitro-1,2,4-triazole-5-one and hydrogen fluoride
Keywords: تجزیه و تحلیل اوربیتال طبیعی; 3-Nitro-1,2,4-triazole-5-one (NTO); NTO-HF complex; Intermolecular interaction; Density functional theory; Natural bond orbital analysis; IR spectra; Thermodynamic property;
DFT and NBO theoretical study of protonation of tri-tert-butoxysilanethiol and its anion
Keywords: تجزیه و تحلیل اوربیتال طبیعی; DFT; Natural bond orbital analysis; Protonation; Silicon–sulfur compounds; Silanethiols
Interactions of anticancer drugs with usual and mismatch base pairs - Density functional theory studies
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Base pairs; Hydroxyurea; 5-fluorouracil; Interaction energy; Electron density; Hydrogen bonding; Natural Bond Orbital analysis;
Non-bonded interactions and its contribution to the NLO activity of Glycine Sodium Nitrate – A vibrational approach
Keywords: تجزیه و تحلیل اوربیتال طبیعی; NIR FT-Raman; FT-IR; Ionic hydrogen bonds; Nonlinear optics; SHG; First hyperpolarizability; DFT; Ab initio computations; Twisted Intramolecular Charge Transfer (TICT); Glycine conformers; Natural Bond Orbital analysis
Ab initio and natural bond orbital (NBO) study on the strain energy of chlorocyclotrisilane and chlorocyclopropane
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Natural bond orbital analysis; Rehybridization; Chlorocyclotrisilane; Strain energy;
Conformational preferences of mono-substituted cyclohydronitrogens: A theoretical study
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Conformational stability; Anomeric effect; Natural bond orbital analysis;
Theoretical study of the acidity and basicity of uric acid and its interaction with water
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Uric acid; B3LYP/6-31++G(d,p) calculations; Proton affinity of O atoms; Deprotonation enthalpy of NH bonds; Interaction with water; Natural bond orbital analysis;
Theoretical study of the strong intramolecular hydrogen bond and metal–ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Transition metal complexes; Hydrogen bonding; Charge transfer interactions; DFT computations; Natural bond orbital analysis
Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Cisplatin analogues; Platinum(II) complexes; Raman and infrared spectra; Vibrational assignment; Density functional theory; Natural bond orbital analysis;
Experimental evidence and bond characterization of a cyclopropenylgermylene
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Organogermanium compound; Germylene; Cyclopropene; Density functional theory; Natural bond orbital analysis;
The structure and quantum chemical study of the potassium chloride
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Potassium chloride structure; Natural bond orbital analysis; Periodic boundary conditions;
Theoretical investigation on the conformational space of perfluorohydroxylamine, F2NOF
Keywords: تجزیه و تحلیل اوربیتال طبیعی; Perfluorohydroxylamine; Coupled cluster calculations; Density functional calculations; Natural bond orbital analysis;