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# Type Title Author Publisher Pub. Year Subjects Call Number
1 مقاله Theoretical descriptors response to the calculations of the relative pK a values of some boronic acids in aqueous solution: A DFT study Kheirjou, S. 2012 Acidity.
Boronic acid.
DFT.
Natural Bond Orbital (NBO)
Natural resonance theory (NRT)
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2 مقاله Direct torque control of brushless doubly-fed induction machines using fuzzy logic Fattahi, S. J. 2011 BDFM.
Brushless doubly-fed induction machines.
Direct Torque Control.
DTC.
Dynamic equations.
FLC.
Flux ripple.
Fuzzy logic direct torque controls.
Mode operation.
Rule basis.
Fuzzy logic.
Stators.
Power electronics.
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3 مقاله Direct torque control of brushless doubly fed induction machine Fattahi, S. J. 2010 BDFM.
Brushless doubly-fed induction machines.
Closed loop models.
Direct torque control.
DTC.
Field oriented control.
Machine analysis.
Machine behavior.
Torque controllers.
Voltage source inverter.
VSD.
Computer simulation.
Torque control.
Stators.
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4 مقاله Direct Torque Control of Brushless Doubly Fed Induction Machine Fattahi, S. J. 2010 BDFM.
Brushless doubly-fed induction machines.
Classical fields.
Closed loop models.
Direct Torque Control.
DTC.
Machine analysis.
Machine behavior.
Q-parameter.
Stator flux.
Torque controllers.
Voltage source inverter.
VSD.
Computer simulation.
Power electronics.
Stators.
Torque.
Torque control.
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5 مقاله Novel manufacturing process of nanoparticle/Al composite filler metals of tungsten inert gas welding by accumulative roll bonding Fattahi, M. Elsevier Ltd, 2015 Tungsten inert gas welding.
Ceramic materials.
Fillers.
Gas welding.
Inert gas welding.
Inert gases.
Ionization of gases.
Manufacture.
Mechanical properties.
Metal nanoparticles.
Metals.
Nanoparticles.
Roll bonding.
Thermal expansion.
Tungsten.
Welding.
Welds.
Yield stress.
Accumulative roll bonding.
Aluminum and its alloys.
Ceramic nanoparticles.
Composite fillers.
Manufacturing process.
Strengthening mechanisms.
Tungsten inert gas welding.
Uniform dispersions.
Filler metals.
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6 مقاله Structural behavior of sugar radicals formed by proton transfer reaction of deoxycytidine cation radical: Detailed view from NBO analysis Javan, M. J. 2012 Cation radical.
Deoxycytidine.
Hydrogen atom abstraction.
NBO analysis.
Sugar puckering mode.
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7 مقاله Drastic influence of boron atom on the acidity of alcohol in both gas phase and solution phase, a DFT study Kheirjou, S. 2013 Acidity.
Bron atom.
DFT.
NBO.
PKa.
QTAIM.
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8 مقاله Excellent response of the DFT study to the calculations of accurate relative pKa value of different benzo-substituted quinuclidines Kheirjou, S. 2014 Acidity.
DFT.
Proton affinity.
Quinuclidine.
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9 مقاله What roles do boron substitutions play in structural, tautomeric, base pairing and electronic properties of uracil? NBO & AIM analysis AliakbarTehrani, Z. Wiley, 2012 Base pair.
Density functional theory study.
Hydrogen bonding.
Tautomers.
Acid-base property.
AIM analysis.
Atomic basis set.
Atomic levels.
Atoms in molecules theory.
Base pairs.
Base-pairing.
Bond critical points.
Bond dissociation energies.
Boron atom.
Density functional theory calculations.
Gasphase.
Hyperconjugation.
Natural bond orbital analysis.
Nitrogen atom.
Nonlocal.
Nucleobases.
Quantum Theory of Atoms in Molecules.
Second orders.
Stabilization factors.
Tautomeric forms.
Aromatic compounds.
Atoms.
Boron.
Carrier concentration.
DNA.
Electronic properties.
Factor analysis.
Hydrogen bonds.
Organic acids.
Quantum theory.
RNA.
Stabilization.
Density functional theory.
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10 مقاله Effect of hydrogen bonds on pK a values: Importance of networking Shokri, A. 2012 Acid catalyst.
Acidity constants.
Charge delocalization.
Effect of hydrogen.
Electron-withdrawing substituents.
Enzymatic reaction.
Gas-phase acidities.
Hydroxyl groups.
Solvation shell.
Tert-butyl alcohols.
Tertiary alcohols.
Alcohols.
Stabilization.
Hydrogen bonds.
Acetic acid.
Alcohol.
Dimethyl sulfoxide.
Hydroxyl group.
Polyol.
Chemical structure.
Electron.
Enzyme mechanism.
Hydrogen bond.
PKa.
Acids.
Acylation.
Alkalies.
Dimethyl Sulfoxide.
Hydrogen Bonding.
Hydrogen-Ion Concentration.
Molecular Structure.
Phase Transition.
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11 مقاله Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: A theoretical study Shakourian Fard, M. 2013 Alkyl-trifluoroborate.
Cation-anion interaction.
Ionic liquids.
NBO analysis.
QTAIM analysis.
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12 مقاله Cooperativity effects of intramolecular OH...O interactions on pK a values of polyolalkyl sulfonic acids in the gas phase and solution: A density functional theory study Najdian, A. 2014 Hydrogen bonding.
Continuum mechanics.
Density functional theory.
Quantum theory.
Alkyl sulfonic acid.
Cooperativity.
NBO analysis.
QTAIM analysis.
Hydrogen bonds.
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13 مقاله Influence of the hydrogen bonding on the basicity of selected macrocyclic amines Nasiri, M. 2012 Natural bond orbital (NBO)
Quantum theory of atoms in molecules (QTAIM)
Ab initio.
Closed shells.
Density functional theory calculations.
Donor and acceptor.
Energy calculation.
Gasphase.
Geometry optimization.
Heteroatoms.
Intramolecular hydrogen bond.
Macrocycles.
Macrocyclics.
Minimum-energy geometry.
Natural bond orbital analysis.
Organic reaction.
Proton affinity.
Proton sponge.
Protonated.
Second-order interaction.
Single-point calculations.
Solution phase.
Stable structures.
Amines.
Calculations.
Charge transfer.
Density functional theory.
Dimethyl sulfoxide.
Electrostatics.
Naphthalene.
Optimization.
Protons.
Quantum theory.
Hydrogen bonds.
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14 مقاله Multi sensing grasper for minimally invasive surgery Fattahi, S. J. 2011 MIS.
Anisotropic material.
Cauchy-Green tensors.
Creep coefficient.
Displacement theory.
FBG.
FBG sensor.
Fiber Bragg Grating Sensors.
Finite-element approach.
Highly sensitive.
Human muscles.
Matrix.
Minimally invasive surgery.
Optomechanical.
Piezoelectric sheets.
Prony series.
Reflected spectrum.
Static behaviors.
Strain displacement.
Viscous materials.
Wavelength shift.
ZnO.
Behavioral research.
Electric sensing devices.
Electromechanical coupling.
Fiber Bragg gratings.
Fiber optic sensors.
Muscle.
Piezoelectricity.
Sensors.
Strain rate.
Surgery.
Zinc oxide.
Intelligent mechatronics.
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15 مقاله Thermochemical properties of some vinyl chloride-induced DNA lesions: Detailed view from NBO & AIM analysis Tehrani, Z. A. 2012 Alkyl DNA glycosylase.
Atom in molecule analysis.
Etheno-DNA adducts.
Hydrogen bond.
Tautomerization.
Escherichia coli.
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16 مقاله Vibration monitoring of wind turbine blade using fiber bragg grating Fattahi, S. J. 2010 FBG.
Health Monitoring.
VDM.
Vibration.
Wind turbine blade.
Fiber Bragg gratings.
Fiber optic components.
Fiber optic sensors.
Finite element method.
Health risks.
Laminated composites.
Laminating.
Monitoring.
Structural health monitoring.
Vibration measurement.
Wind power.
Wind turbines.
Turbomachine blades.
Finite element method.
Power generation.
Wind turbine.
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17 مقاله Conformational behavior and potential energy profile of gaseous histidine Aliakbar Tehrani, Z. 2010 Conformer.
DFT.
Histidine.
Potential energy profile.
Ramachandran backbone potential energy surfaces.
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18 مقاله Does gold cluster promote or scavenge radicals? A controversy at DFT Ahmadi, A. John Wiley and Sons Ltd, 2017 DFT.
Gold cluster.
NBO and AIM analyses.
Scavenging radical.
Chemical bonds.
Dissociation.
Enthalpy.
Free radicals.
Gold.
Quantum theory.
AIM analysis.
Bond dissociation enthalpies.
Free radical scavenging properties.
Gold clusters.
Natural bond orbital.
Quantum Theory of Atoms in Molecules.
Scavenging properties.
Stabilizing effects.
Gold compounds.
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19 مقاله Does gold cluster promote or scavenge radicals? A controversy at DFT Ahmadi, A. John Wiley and Sons Ltd, 2018 DFT.
Gold cluster.
NBO and AIM analyses.
Scavenging radical.
Chemical bonds.
Dissociation.
Enthalpy.
Free radicals.
Gold.
Quantum theory.
AIM analysis.
Bond dissociation enthalpies.
Free radical scavenging properties.
Gold clusters.
Natural bond orbital.
Quantum Theory of Atoms in Molecules.
Scavenging properties.
Stabilizing effects.
Gold compounds.
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20 مقاله Theoretical investigation of the effect of hydrogen bonding on the stereoselectivity of the Diels-Alder reaction Taherinia, D. Royal Society of Chemistry, 2021 Activation energy.
Carbonyl compounds.
Dichloromethane.
Gibbs free energy.
Hydrogen.
Phase transitions.
Stereoselectivity.
Unsaturated compounds.
Cyclopentenes.
Diels-Alder reaction.
Dienophiles.
Effect of hydrogen.
Heteroatoms.
Protonated.
Substituted cyclopentadienes.
Theoretical investigations.
Transition state.
Unsaturated carbonyl compounds.
Hydrogen bonds.
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Total 15602 records