نمایش نتایج جستجو برای
نویسنده: ایزدیار
موارد یافت شده: 158
1 - QM/MM studies on the Zn(II)-DPA-protein as the biosensor of P-Tyr onion (چکیده)2 - Theoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol (چکیده)
3 - Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate (چکیده)
4 - A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑Amino Acid Anion and N7,N9‑Dimethyladeninium Cation (چکیده)
5 - The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach (چکیده)
6 - DFT investigation of the kinetics and mechanism of the thermal decomposition of oxalic acid (چکیده)
7 - Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anticancer and DNA nanostructure model (چکیده)
8 - Highly Dispersed Palladium Nanoparticle-Loaded Magnetic Catalyst (FeS@EP–AG–Pd) for Suzuki Reaction in Water (چکیده)
9 - Surface decomposition of dimethyl methylphosphonate on SnO2 nanoparticles: role of nanoparticle size (چکیده)
10 - Theoretical evaluation of N-Alkylcarbazoles potential in hydrogen release (چکیده)
11 - حسگرشیمیایی رنگ سنجی بسیار گزینش پذیر برای آنیون فلوئورید از طریق برهمکنش پیوند هیدروژنی: مطالعه تجربی و نظری (چکیده)
12 - Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study (چکیده)
13 - The role of solvent and structure in the kinetics of the excitons in Porphyrin-based hybrid solar cells (چکیده)
14 - The molecular adsorption of carbon monoxide on cobalt surfaces: a DFT study (چکیده)
15 - اثر حلال بر دینامیک انتقال بار در سلولهای خورشیدی بر پایه رنگهای پورفیرین: مطالعه شیمی کوانتومی (چکیده)
16 - Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study (چکیده)
17 - A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+) (چکیده)
18 - بررسی نظری اثر حلال بر دینامیک انتقال بار در سلول خورشیدی بر پایه رنگ پورفیرینی از طریق توصیفگرهای شیمی کوانتومی (چکیده)
19 - Understanding the mechanism, thermodynamic and kinetic features of Kukhtin-Ramirez reaction in carbamate synthesis from carbon dioxide (چکیده)
20 - Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study (چکیده)
21 - Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic (چکیده)
22 - Glucose Derivatives Substitution and Cyclic peptide Diameter Effects on the Stability of the Self-Assembled Cyclic Peptide Nanotubes; a Joint QM/MD Study (چکیده)
23 - THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE (چکیده)
24 - SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES (چکیده)
25 - MOLECULAR DYNAMIC SIMULATION STUDY ON THE SELECTIVE COMPLEXATION OF PORPHYRIN TRIMER WITH FULLERENES (چکیده)
26 - THEORETICAL STUDY ON THE ABILITY OF THE (GLY)4 CYCLIC NANOPEPTIDE AS A SENSOR FOR ALKALINE EARTH METAL IONS (چکیده)
27 - HYDROGEN ADSORPTION ON THE NANOSTRUCTURES DOPED WITH NITROGEN, BORON AND ALUMINIUM, DENSITY FUNCTIONAL THEORY APPROACH (چکیده)
28 - A THEORETICAL OVERVIEW ON THE RATE OF DIMERIZATION OF CYCLOPENTADIENE (چکیده)
29 - Theoretical investigation of the thermal decomposition of imidazolium ionic liquids with different halides ions (چکیده)
30 - PHOSPHORYLATED PEPTIDE AND ZINC(II)-DIPICOLYLAMINE COMPLEX AS A BIOSENSOR FOR IDENTIFICATION OF THE CHLORIDE ANION (چکیده)
31 - PHOSPHATE ANION DETECTION BY PHOSPHORYLATED PEPTIDE AND Zn-DPA COMPLEX AS A BIOSENSOR (چکیده)
32 - THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES (چکیده)
33 - COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF (چکیده)
34 - Computational Kinetic Modeling of the Selenol Catalytic Activity as the Glutathione Peroxidase (چکیده)
35 - QTAIM Investigation of the Adsorption of Carbon Dioxide on the Imidazolium Based Ionic liquid with Amino Acidic Anion (چکیده)
36 - A Theoretical Study on the Adsorption of Carbon Dioxide on the [Emi][Lys] Ionic liquid (چکیده)
37 - DFT Study on the CO2 Capture by the New Generation of the Ionic Liquids (چکیده)
38 - NBO Analysis on the Phosphorylated Peptide and Zn-DPA Complex as a Biosensor (چکیده)
39 - DFT investigation on the selective complexation of the ionic liquids based on α-amino acid anion and N7,N9-dimethyladeninium cation with CO2 (چکیده)
40 - A Theoretical Study on the Efficiency and Role of Guanidines-based Organic Superbases on Carbon dioxide Utilization in Quinazoline-2,4(1H, 3H)-diones Synthesis (چکیده)
41 - The role of the electronic structure and solvent in the dye sensitized solar cells based on Zn-porphyrins; Theoretical study (چکیده)
42 - Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study (چکیده)
43 - Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism (چکیده)
44 - QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β- 6 Cyclodextrin as Oxidase Nanomimic (چکیده)
45 - A theoretical study on the electronic structures and equilibrium constants evaluation of Deferasirox iron complexes (چکیده)
46 - A DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate (چکیده)
47 - NCI concept as a powerful tool to investigate the origin of Diels–Alder reaction accelerating inside the self-assembled softball nanoreactor (چکیده)
48 - Borohydride salts as high efficiency reducing reagents for carbon dioxide transformation to methanol: Theoretical approach (چکیده)
49 - The effect of glycosylation on the transferrin structure: A molecular dynamic simulation analysis (چکیده)
50 - Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing (چکیده)
51 - Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate (چکیده)
52 - A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase (چکیده)
53 - Density functional theory study of the regio- and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4- phenyl-1-azetin and some substituted nitrile oxides (چکیده)
54 - Theoretical Design of a New Generation of the Cyclic Lipopeptide Nanotubes (چکیده)
55 - Molecular Dynamics Simulation of Doxorubicin Adsorption on a Bundle of Functionalized CNT (چکیده)
56 - Carboxyl group position effect on the dye-sensitized solar cell performance and the investigation of the quantum chemistry reactivity indices (چکیده)
57 - A Theoretical Study on the Structure–Radical Scavenging Activity of Some Hydroxyphenols (چکیده)
58 - Evaluation of DNA- targeted Anticancer Interaction by Molecular Dynamic Simulation; Ethyl Butyryl Triphenyl Phosphonium Chloride (چکیده)
59 - Stereoelectronic effects: a powerful concept in explaning kinetic and thermodynamic aspects of retro cheletropic reactions (چکیده)
60 - Theoretical Design of the Cyclic Lipopeptide Nanotube as a Molecular Channel in the Lipid Bilayer, Molecular Dynamics and Quantum Mechanics Approach (چکیده)
61 - DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions (چکیده)
62 - A quantum chemistry study on the performance of porphyrin-based solar cell sensitisers; Zinc and anchor group position effects (چکیده)
63 - Thermal Decomposition Mechanisms of the Ionic Liquids Based on a-Amino Acid Anion and N7,N9- Dimethyladeninium Cation; Quantum Chemistry Approach (چکیده)
64 - N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach (چکیده)
65 - Implicit and explicit solvent effects on the selectivity of cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study (چکیده)
66 - The origin of regio- and stereoselectivity in 1,3-dipolar cycloaddition of nitrile oxides with C1-substituted 7- oxabenzonorbornadienes, A DFT study (چکیده)
67 - Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study (چکیده)
68 - Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study (چکیده)
69 - Hydrogen Storage by N-ethylcarbazol as a New Liquid Organic Hydrogen Carrier: A DFT Study on the Mechanism (چکیده)
70 - Quantum Chemistry Study on the Mechanism of Oxidation of Cysteine to Cystine Using Hydrogen Peroxide (چکیده)
71 - A Combined Molecular Dynamic and Quantum Mechanic Study of the Solvent and Guest Molecule Effect on the Stability and Length of Heterocyclic Peptide Nanotube (چکیده)
72 - Particle size effects in Fischer–Tropsch synthesis by cobalt catalyst supported on carbon nanotubes (چکیده)
73 - N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier (چکیده)
74 - Is Heterocyclic Peptide Nanotube of 1,4-Disubstituted-1,2,3-Triazole Amino Acid Suitable for ION and Drug Delivery? (چکیده)
75 - A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/ dissociation on a tungsten oxide surface (چکیده)
76 - Efficient synthesis of novel spiro[indole-3,6'- pyrano[2,3-d][1,3]thiazolo[3,2-a]pyrimidine derivatives through an organobase-catalyzed, three- component reaction (چکیده)
77 - A QM/MM study of NO oxidation on the nanocrystalline surface of tungsten oxide (چکیده)
78 - Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; a Theoretical Study (چکیده)
79 - A Comprehensive Study of the Solvent Effects on the Cycloaddition Reaction of Diethyl Azodicarboxylate and Ethyl Vinyl Ether: Efficient Implementation of QM and TD-DFT Study (چکیده)
80 - Cyclic Nanostructures of Tungsten Oxide (WO3)n (n=2-6) As NOx Gas Sensor; A Theoretical Study (چکیده)
81 - Adsorption of Doxorubicin Anti-Cancer Drug on the Functionalized Carbon Nano Tube A Molecular Dynamics Simulation (چکیده)
82 - Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase (چکیده)
83 - Ionic liquids based on α-amino acids; a structural insights into [dMA] 2 [AA] and computational evaluation of the hydrogen bonds (چکیده)
84 - Quantum Chemistry Description of Some Ionic Liquids: Theoretical Approach (چکیده)
85 - A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid (چکیده)
86 - A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol (چکیده)
87 - NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers (چکیده)
88 - Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation (چکیده)
89 - Alkyl Chain Length Dependence of Hydrogen Storage of N-Ethylcarbazole: A Theoretical Study (چکیده)
90 - Theoretical Study on the Sulfur Dioxide Adsorption on the Single-Walled Carbon Nanotube (چکیده)
91 - Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube (چکیده)
92 - Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization (چکیده)
93 - A DFT Study on the Kinetics of the Thermal Decomposition of Formaldehyde Diperoxide (چکیده)
94 - NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory (چکیده)
95 - A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin (چکیده)
96 - Theoretical investigation of the chemoselectivity and synchronously pyrazole ring formation mechanism from ethoxymethylenemalononitrile and hydrazine hydrate in the gas and solvent phases: DFT, meta-GGA studies and NBO analysis (چکیده)
97 - Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents (چکیده)
98 - A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation on the reaction mechanism (چکیده)
99 - QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate (چکیده)
100 - Size-controlled synthesis of SnO2 nanoparticles using reverse microemulsion method (چکیده)
101 - Quantum Chemistry Aspects of the Solvent Effects on the Ene Reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-Methyl-2-butene (چکیده)
102 - Complexation of Cd2+, Ni2+, and Ag+ Metal Ions with 4,13Didecyll,7,10,16tetraoxa4,13diazacyclooctadecane in Acetonitrile–Ethylacetate Binary Mixtures1 (چکیده)
103 - Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism (چکیده)
104 - N-Phenyl-1-methyl-6-methylenecyclohexa-2,4- dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study (چکیده)
105 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
106 - Tungsten Oxide Nanocrystals and NOx Sensing Properties (چکیده)
107 - Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid (چکیده)
108 - Theoretical Study on the Structure of theIonic Liquid[MA]+[Gly] (چکیده)
109 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
110 - Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study (چکیده)
111 - Mechanistic double ASF product distribution study of Fischer-Tropsch Synthesis on precipitated iron catalyst (چکیده)
112 - Detailed kinetics of Fischer-Tropsch Synthesis on a precipitated iron catalyst (چکیده)
113 - Density of States and Natural Bond Orbital Analysis on the NO Degradationon the Tungsten OxideSurface (چکیده)
114 - Theoretical Study of NO Oxidation on the Nanocrystalline Surface of the Cubic Tungsten Oxide (چکیده)
115 - Aniline Adsorption on the End-capped(6,6) single wallCarbon Nanotube; A Theoretical Study (چکیده)
116 - A theoretical study of the mechanism and kinetics of the thermal decomposition of carbamoyl azide (چکیده)
117 - Computational study on the mechanism of N-phenylimine derivatives’ pyrolysis reaction in the gas phase (چکیده)
118 - Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers (چکیده)
119 - Theoretical Study on the Microsolvation of Alanin at the X3LYP Level (چکیده)
120 - A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate) (چکیده)
121 - Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction (چکیده)
122 - Combination of X-ray crystallography and theoretical study to evaluate the effect of N-H...O=P versus N-H...O=C hydrogen bonds on the N-H stretching frequencies (چکیده)
123 - The Second Structure of the Protein Effects on the Histidine Acidity in Glycine Polypeptide Chain, A Quantum Chemistry Study (چکیده)
124 - Gas phase pyrolysis reaction of 1-Pyrazoline: a theoretical kinetic study (چکیده)
125 - DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters (چکیده)
126 - HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines (چکیده)
127 - Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline (چکیده)
128 - AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method (چکیده)
129 - A Theoretical Study on the Solvent Effects in pericyclic Reactions Part I: 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide (چکیده)
130 - NBO Analysis of Fe (III)-salen and Fe (III)-salen-like complexes as potent anticancer agents (چکیده)
131 - Quantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides (چکیده)
132 - A Comprehensive Study on the Mechanism of Diallyl Disulfide (All2S2) Thermal Decomposition in the Gas Phase (چکیده)
133 - Effects of Static Magnetic Field on Activity of Immobilized α- amylase on Silica Gel (چکیده)
134 - PKa Calculation of the Positively Charged Amino acids in a Protein Chain, an Assessment of Theoretical Procedure (چکیده)
135 - First-principles calculations on the kinetics and mechanism of the retro-ene reaction of diallyl amine in the gas phase (چکیده)
136 - Kinetics and Mechanism of 4-Methyl-1- Pyrazoline Pyrolysis in the Gas Phase, A Computational Study (چکیده)
137 - Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters (چکیده)
138 - The Influence of Hydrophobic Amino Acid Side Groups on the Acidity of the Aromatic Imidazole Ring of Histidine: A Theoretical Study (چکیده)
139 - 15th Iranian Chemistry Congress (چکیده)
140 - Reaction Path for C3H5SCH2F Pyrolysis, A Theoretical Study (چکیده)
141 - Experimental Kinetics of 2-Pyridylacetic acid Pyrolysis (چکیده)
142 - A computational study of the kinetics and mechanism of the gas phase pyrolysis of allyl methyl amine (چکیده)
143 - Chemical Wave Studies in the Bromate–Pyrocatechol Beads System (چکیده)
144 - لزوم فناوری نانو و دستاوردهای آن (چکیده)
145 - Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase (چکیده)
146 - A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase (چکیده)
147 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
148 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
149 - Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase (چکیده)
150 - A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase (چکیده)
151 - DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase (چکیده)
152 - Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study (چکیده)
153 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
154 - Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction (چکیده)
155 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
156 - Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study (چکیده)
157 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
158 - Gas phase kinects and mechanism of diallyl sulfide thermal decomposition (چکیده)