Keywords: تغییرات شیمیایی; Recoupling; Chemical shifts; Broadband; rf-inhomogeneity; Hartmann-Hahn;
مقالات ISI تغییرات شیمیایی (ترجمه نشده)
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Keywords: تغییرات شیمیایی; Volumetric; l-Phenylalanine; 1-Butyl-2,3-dimethylimidazolium bromide; Chemical shifts; Density functional theory;
Keywords: تغییرات شیمیایی; Phosphoramidate; Chemical Shifts; Density functional calculations; Nuclear magnetic resonance;
Keywords: تغییرات شیمیایی; CSs; chemical shifts; AAC; amino acid compositions; ANOVA; analysis of variance; QDA; quadratic discriminant analysis; SVM; support vector machine; PseAAC; pseudoamino acid composition; Chemical shifts; Analysis of variance; Quadratic discriminant analysi
Keywords: تغییرات شیمیایی; NMR spectroscopy; Naryl-substituted anthranilamides; Intramolecular hydrogen bonds; Chemical shifts; Crystal structure;
Keywords: تغییرات شیمیایی; Hard X-ray photoelectron spectroscopy; Nb hydrides; Nb 2p spectra; Valence-band spectra; Chemical shifts;
pH detection in biological samples by 1D and 2D 1H-31P NMR
Keywords: تغییرات شیمیایی; 1H NMR; 31P NMR; Chemical shifts; 2D 1H-31P NMR; Biological sample;
NMR measurements and DFT studies of nuclear magnetic shielding in emodin and chuanxiongzine molecules
Keywords: تغییرات شیمیایی; NMR measurements; DFT calculations; Chemical shifts; Magnetic shielding; Emodin; Chuanxiongzine;
Chemical shift-based methods in NMR structure determination
Keywords: تغییرات شیمیایی; Protein structure; Automated methods; NMR structure determination; Chemical shifts; CS-Rosetta; Hybrid methods;
Interactions of 1-butyl-2,3-dimethylimidazolium bromide ionic liquid with glycine, l-alanine and l-valine: A volumetric and NMR spectroscopic study
Keywords: تغییرات شیمیایی; Density; Amino acids; 1-Butyl-2,3-dimethylimidazolium bromide; Chemical shifts; Molecular interactions;
A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
Keywords: تغییرات شیمیایی; Opiate agonists; DFT; Chemical shifts; M06; B3LYP; MEP;
An extrapolation scheme for solid-state NMR chemical shift calculations
Keywords: تغییرات شیمیایی; Solid-state NMR; Chemical shifts; Extrapolation scheme;
Investigation of antimicrobial activities, DNA interaction, structural and spectroscopic properties of 2-chloro-6-(trifluoromethyl)pyridine
Keywords: تغییرات شیمیایی; FT-IR spectra; Chemical shifts; UV-Vis; DFT; Antimicrobial activity; DNA;
Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV–Vis) investigation on benzil dioxime using quantum computational methods
Keywords: تغییرات شیمیایی; Benzil dioxime; Chemical shifts; NBO; MEP; HOMO-LUMO
Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach
Keywords: تغییرات شیمیایی; Diphenyl carbonate; Vibrational spectra; Chemical shifts; Molecular docking; TG-DTA
Recent advances in application of 27Al NMR spectroscopy to materials science
Keywords: تغییرات شیمیایی; 27Al nucleus; Chemical shifts; Scalar coupling; Quadrupolar relaxation; Solution chemistry;
Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
Keywords: تغییرات شیمیایی; Quantum mechanical calculations; Chemical shifts; Partial charges; NMR; 2-HADNT; C-13
DFT study of molecular structures and 13C NMR parameters of two fluorinated biphenyls and their η6-tricarbonylchromium complexes
Keywords: تغییرات شیمیایی; DFT; 13C NMR; Chemical shifts; 13C–19F coupling constants; (η6-Arene)tricarbonylchromium complexes
Crystal structure and X-ray photoemission spectroscopic study of A2LaMO6 [A=Ba, Ca; M=Nb, Ta]
Keywords: تغییرات شیمیایی; Rietveld refinement; X-ray photoemission spectroscopy; Chemical shifts; Raman spectroscopy;
NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO-LUMO and NBO analysis of cumene by quantum computational methods
Keywords: تغییرات شیمیایی; Cumene; Chemical shifts; Phenol; HOMO-LUMO;
Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 1,1-difluoro-2-vinyl-cyclopropane
Keywords: تغییرات شیمیایی; 1,1-Difluoro-2-vinyl-cyclopropane; GIAO; Chemical shifts; Frontier molecular orbitals and molecular electrostatic potential
Molecular vibrational investigation [FT-IR, FT-Raman, UV–Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations
Keywords: تغییرات شیمیایی; Bis(thiourea) Nickel chloride; BTNC; Optical properties; GIAO; Chemical shifts; FMO
Spectroscopic [FT-IR and FT-Raman] and theoretical [UV–Visible and NMR] analysis on α-Methylstyrene by DFT calculations
Keywords: تغییرات شیمیایی; α-Methylstyrene; Vinyl group; Optical properties; GIAO; Chemical shifts; FMO
HOMO–LUMO, UV, NLO, NMR and vibrational analysis of 3-methyl-1-phenylpyrazole using FT-IR, FT-RAMAN FT-NMR spectra and HF-DFT computational methods
Keywords: تغییرات شیمیایی; 3-Methyl-1-phenylpyrazole; Chemical shifts; NBO; HOMO–LUMO
NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods
Keywords: تغییرات شیمیایی; 1-Phenyl-1-propanol; Chemical shifts; NBO; Hyperpolarizability; HOMO–LUMO; Fukui function
Evaluating the accuracy of density functional theory for calculating 1H and 13C NMR chemical shifts in drug molecules
Keywords: تغییرات شیمیایی; NMR; Shielding constants; Chemical shifts; Density functional theory; Ispinesib; Kinesin spindle protein inhibitors;
Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations
Keywords: تغییرات شیمیایی; 1-Phenyl-2-nitropropene; Chemical shifts; NBO; HOMO-LUMO; Fukui function;
Impact of ionic liquids on the structure of peptides proved by HR-MAS NMR spectroscopy
Keywords: تغییرات شیمیایی; Ionic liquids; Peptide solutes; Solvent effects; HR-MAS NMR spectroscopy; Chemical shifts;
Localization and interaction of hydroxyflavones with lipid bilayer model membranes: A study using DSC and multinuclear NMR
Keywords: تغییرات شیمیایی; Flavones; DPPC; DSC; NMR; Chemical shifts; CSA
Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis
Keywords: تغییرات شیمیایی; (2,4,5-Trichlorophenoxy) Acetic acid; Optical properties; Gauge independent atomic orbital; Chemical shifts; FMO
A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-CC-C fragment
Keywords: تغییرات شیمیایی; Dehydroannulenes; Aromaticity; NICS; Chemical shifts; Benzene;
Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol
Keywords: تغییرات شیمیایی; 2-Amino-4-chlorophenol; GIAO; Chemical shifts; Frontier molecular orbitals; Molecular electrostatic potential
Solid-state NMR analysis of steroidal conformation of 17α- and 17β-estradiol in the absence and presence of lipid environment
Keywords: تغییرات شیمیایی; SSNMR; Estradiol; Steroidal ring conformation; Chemical shifts; Lipid
Conformational analysis of the chemical shifts for molecules containing diastereotopic methylene protons
Keywords: تغییرات شیمیایی; Diastereotopic protons; Chemical shifts; Vibrational correction; Rotational average; Boltzmann average; Conformational analysis;
Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime
Keywords: تغییرات شیمیایی; Cyclohexanone oxime; First order hyperpolarizability; Vibrational sequence pattern; Chemical shifts; Frontier molecular orbital energies
X-ray photoelectron spectroscopic study of catalyst based zinc oxide thin films
Keywords: تغییرات شیمیایی; Catalyst; XPS; Chemical shifts; Bond iconicity; Auger parameter
Conformational analysis of steroid hormone molecules in the lipid environment – A solid-state NMR approach
Keywords: تغییرات شیمیایی; SSNMR; DHEA; Conformation; Chemical shifts; Lipid
Chemical shifts of carbon 1s ionization energies
Keywords: تغییرات شیمیایی; 33.15.Ry; 32.80.Fb; 22.60.+q; 82.80.Pv; ESCA; Photoelectron spectroscopy; Carbon 1s; Chemical shifts;
One-pot synthesis of arylfluoroalkylsulfoxides and study of their anomalous 19F NMR behavior
Keywords: تغییرات شیمیایی; Arylfluoroalkylsulfoxides; Polyfluoroalkylsulfinylation; Chemical shifts; Coupling constants; Diastereotopic
Experimental and theoretical studies of the molecular structure of 1-(2-pyridinylmethyl)-2-methylbenzimidazole
Keywords: تغییرات شیمیایی; 2-Methylbenzimidazole; 2-Picoline; GIAO; DFT; Chemical shifts
Surface alumina species on modified titanium dioxide: A solid-state 27Al MAS and 3QMAS NMR investigation of catalyst supports
Keywords: تغییرات شیمیایی; 27Al MAS NMR: 27Al 3QMAS NMR; Alumina-modified titania; Catalyst supports; Aluminum speciation; Quadrupole coupling constants; Chemical shifts;
A Monte Carlo/simulated annealing algorithm for sequential resonance assignment in solid state NMR of uniformly labeled proteins with magic-angle spinning
Keywords: تغییرات شیمیایی; Automated assignment; Chemical shifts; Amyloid; Prion; HET-s; Stochastic recoupling;
DANGLE: A Bayesian inferential method for predicting protein backbone dihedral angles and secondary structure
Keywords: تغییرات شیمیایی; Bioinformatics; Chemical shifts; Dihedral angle prediction; NMR spectroscopy; Protein structure; Secondary structure prediction;
Solvent-oriented 1H NMR chemical shifts of pyridinium iodide and application of Buckingham equation
Keywords: تغییرات شیمیایی; Solvent polarity parameter; Pyridinium iodide; Chemical shifts; Buckingham equation
DFT studies of the structure and vibrational and NMR spectra of 1-(2-methylpropenyl)-2-methylbenzimidazole
Keywords: تغییرات شیمیایی; 2-Methylbenzimidazole; 2-Methylpropenyl; GIAO; DFT; Chemical shifts
13C nuclear magnetic resonance data of lanosterol derivatives—Profiling the steric topology of the steroid skeleton via substituent effects on its 13C NMR
Keywords: تغییرات شیمیایی; 13C NMR spectra; Chemical shifts; Tetracyclic triterpenoids; Steroid skeleton; B-ring aromaticity; Steric effects; Deuterium labeling
CN bond rotation and E-Z isomerism in some N-benzyl-N-methylcarbamoyl chlorides: A DFT study
Keywords: تغییرات شیمیایی; CN bond rotation; Restricted rotation; Rotamers; Carbamoyl chloride; DFT; Gauche effect; GIAO; NMR; Chemical shifts;
Theoretical DFT, vibrational and structural characterization of 1-propenyl-2-methylbenzimidazole and its isomers
Keywords: تغییرات شیمیایی; 2-Methylbenzimidazole; Propenyl; GIAO; DFT; Chemical shifts
Theoretical DFT, vibrational and NMR studies of benzimidazole and alkyl derivatives
Keywords: تغییرات شیمیایی; Benzimidazole; GIAO NMR; Density Functional Theory; Chemical shifts
Further conventions for NMR shielding and chemical shifts IUPAC recommendations 2008
Keywords: تغییرات شیمیایی; Nuclear magnetic resonance; Recommendations; Chemical shifts; Conventions; IUPAC physical and biophysical chemistry division; Shielding tensors; TMS; tetramethylsilane; DSS; sodium-3-(trimethylsilyl)propanesulfonate-commonly called sodium-2; 2-dimethyl-