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# Type Title Author Publisher Pub. Year Subjects Call Number
1 مقاله Structure and conformation of α-, β- and γ-cyclodextrin in solution: theoretical approaches and experimental validation Tafazzoli, M. 2009 13C NMR chemical shift surface.
Cyclodextrin.
Anomeric carbon.
GIAO.
Glycosidic bond.
ONIOM methods.
Chemical shift.
Fourier series.
Nuclear magnetic resonance.
Nuclear magnetic resonance spectroscopy.
Polysaccharides.
Conformations.
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2 مقاله Conformational study of anomeric center in some carbohydrate derivatives Tafazzoli, M. 2007 Karplus equation.
DFT.
Anomeric center.
Glucose.
Galactose.
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3 مقاله New Karplus equations for 2JHH, 3JHH, 2JCH, 3JCH, 3JCOCH, 3JCSCH, and 3JCCCH in some aldohexopyranoside derivatives as determined using NMR spectroscopy and density functional theory calculations Tafazzoli, M. 2007 Galactose.
Hydroxymethyl group.
J-HMBC.
Karplus.
Density functional theory.
Derivatives.
Nuclear magnetic resonance spectroscopy.
Potential energy surfaces.
Rate constants.
Reaction kinetics.
Carbohydrates.
Aldohexopyranoside derivative.
Aminosugar.
Glucose.
Glycoside.
Glycosyl halide.
Halide.
Pyranoside.
Thioglycoside.
Unclassified drug.
Aqueous solution.
Chemical structure.
Energy transfer.
Karplus equation.
Mathematical analysis.
Molecular dynamics.
Priority journal.
Proton nuclear magnetic resonance.
Quantum mechanics.
Regression analysis.
Carbohydrate Conformation.
Glycosides.
Magnetic Resonance Spectroscopy.
Models, Molecular.
Models, Theoretical.
Solutions.
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4 مقاله The prediction of amino proton chemical shifts using optimally selected wave function Shaghaghi, H. 2011 Amine.
DFT.
Factorial design.
Gas-phase 1HNMR chemical shift.
GIAO.
MP2.
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5 مقاله Dynamic stereochemistry of erigeroside by measurement of 1H-1H and 13C-1H coupling constants Tafazzoli, M. 2008 Density functional theory.
Functional groups.
Molecular structure.
Problem solving.
Stereochemistry.
Coupling constants.
Erigeroside.
Hydroxymethyl group.
Solvent effects.
Coupling agents.
erigeroside.
Pyrone derivative.
Chemistry.
Conformation.
Nuclear magnetic resonance.
Stereoisomerism.
Molecular Conformation.
Nuclear Magnetic Resonance, Biomolecular.
Pyrones.
Stereoisomerism.
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6 مقاله Dynamic stereochemistry of rutin (vitamin P) in solution: Theoretical approaches and experimental validation Ghiasi, M. 2010 Coupling constants.
1H-1H COSY.
Coupling constants.
HMBC.
HMQC.
Karplus equation.
Continuum mechanics.
Methanol.
Nuclear magnetic resonance spectroscopy.
Torsional stress.
Density functional theory.
Rutoside.
Carbon nuclear magnetic resonance.
Density functional theory.
Drug conformation.
Drug isolation.
drug structure.
Priority journal.
Proton nuclear magnetic resonance.
Stereochemistry.
Computer Simulation.
Magnetic Resonance Spectroscopy.
Models, Molecular.
Molecular Conformation.
Plant Extracts.
Reference Standards.
Reproducibility of Results.
Rutin.
Salvia.
Solutions.
Stereoisomerism.
Macrosiphum.
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7 مقاله Chrysin/β-cyclodextrin supramolecular system: a quantum mechanical investigation Ghiasi, M. 2018 Binding energy.
Chrysin.
Cyclodextrin.
Inclusion complex.
QM calculation.
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8 مقاله Aluminum solvate complexes forming in acidic methanol-acetone mixtures studied by 27Al NMR spectroscopy Samadi Maybodi, A. 2009 27Al NMR.
Acidic methanolic.
Aluminum(III) complexes.
Methanol-acetone solutions.
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9 مقاله Conformational study of a strained tolanophane by dynamic 1H NMR spectroscopy and computational methods Darabi, H. R. 2008 Tolanophane.
Strain.
Dynamic 1H NMR.
Ab initio calculations.
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10 مقاله A survey of wave function effects on theoretical calculation of gas phase 19F NMR chemical shifts using factorial design Shaghaghi, H. 2010 DFT.
Factorial design.
Gas phase 19F chemical shift.
GIAO.
MP2.
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11 مقاله Gauge invariant atomic orbital-density functional theory prediction of accurate gas phase 1H and 13C NMR chemical shifts Ebrahimi, H. P. 2011 13C chemical shift.
1H chemical shift.
Empirical models.
Factorial design.
Gas phase NMR.
Standard basis sets.
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12 مقاله Calculations of gas phase1H NMR chemical shifts of alcohols: An approach to optimize basis functions using factorial design Tafazzoli, M. 2008 Alcohols.
Gas-phase 1H NMR chemical shift.
GIAO.
ONIOM.
Factorial design.
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13 مقاله Prediction of gas-phase 13C nuclear magnetic shielding constants using ONIOM and optimally selected basis functions Tafazzoli, M. 2008 gas-phase 13C nuclear magnetic shielding constants.
GIAO.
factorial design.
CSGT.
CSG.
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14 مقاله Thermodynamic and kinetic stabilities of G-quadruplexes in apolar solvents Fadaei, E. American Chemical Society, 2017
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15 مقاله Dynamic NMR studies of N-benzoyl pyrrolidine and N-benzoyl piperidine derivatives Tafazzoli, M. 2008 Dynamic NMR.
Pyrrolidine.
Variable temperature (VT)
Nuclear magnetic resonance.
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16 مقاله A metabonomics investigation of multiple sclerosis by nuclear magnetic resonance Mehrpour, M. 2013 1H nuclear magnetic resonance.
Random forest.
Blood.
Blood analysis.
Human.
Metabolomics.
Multiple sclerosis.
Nuclear magnetic resonance spectroscopy.
Adult.
Blood Chemical Analysis.
Female.
Humans.
Magnetic Resonance Spectroscopy.
Male.
Metabolomics.
Multiple Sclerosis.
Selenium.
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17 مقاله Quantitative prediction of 13C NMR chemical shifts in solvent using PCM-ONIOM method and optimally selected wave function Shaghaghi, H. 2013 13C chemical shifts.
Factorial design.
GIAO.
ONIOM.
PCM.
Solvent effect.
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18 مقاله Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory Safdari, F. Elsevier B.V, 2018 Adsorption.
Carbon nitride.
Charge transfer.
Ligands.
Nitrides.
Pollution.
Positive ions.
Solutions.
Structural optimization.
Adsorption energies.
Adsorption site.
Formation energies.
Graphitic carbon nitrides.
Ligand-to-metal charge transfers.
Metal to ligand charge transfers.
Time-dependent density functional calculations.
Vertical excitation.
Density functional theory.
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19 مقاله Relationship between serum level of selenium and metabolites using 1hnmr-based metabonomics in parkinson's disease Fathi, F. 2013 Classification models.
Correlation value.
Diagnostic methods.
Metabolic profiling.
Nuclear magnetic resonance data.
Parkinson's disease.
Prediction capability.
Proton nuclear magnetic resonance spectroscopy.
Atomic absorption spectrometry.
Biomolecules.
Body fluids.
Decision trees.
Metabolites.
Neurodegenerative diseases.
Nuclear magnetic resonance spectroscopy.
Regression analysis.
Selenium.
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20 مقاله Theoretical investigation of the enhanced solubility of perfluorobenzene in the supercritical carbon dioxide as a function of temperature and density by Monte Carlo simulation Tafazzoli, M. 2007 Benzene.
Carbon dioxide.
Computer simulation.
Fluorine.
Free energy.
Molecular interactions.
Monte Carlo methods.
Phase diagrams.
Solubility.
Solvation.
Perfluorobenzene.
Solvation shell.
Supercritical fluids.
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Total 21512 records