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نویسنده: Mohammad Izadyar


موارد یافت شده: 214

1 - A molecular approach on the ability of functionalized gold nanoparticles for selective sensing of Hg2+ (چکیده)
2 - Hydrogen Adsorption by G-C3N4 and Graphene Oxide Nanosheets (چکیده)
3 - RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach (چکیده)
4 - Theoretical design and experimental study of new aptamers with the improved target-affinity: New insights into the Pb2+-specific aptamers as a case study (چکیده)
5 - Theoretical study on alkaloid encapsulating via monohydroxy-cucurbit[n]uril (n = 8,10)/graphene oxide composite (چکیده)
6 - Theoretical study on ionic liquids based on DBUH + : Molecular engineering and hydrogen bond evaluation (چکیده)
7 - A Simple Paper-based Aptasensor for Ultrasensitive Detection of Lead -II- Ion (چکیده)
8 - MD/QM modeling of the modified gold nanoparticles and investigation of their sensing ability for selective detection of melamine (چکیده)
9 - A new electrochemical aptasensor based on MWCNT-SiO2@Au core-shell nanocomposite for ultrasensitive detection of bisphenol A (چکیده)
10 - Solvent Effects on Intra/Intermolecular Charge Transfer in Indoloquinoxaline-Based Dyes (چکیده)
11 - A combined MD/QM study on the sensing mechanism of Pb 2+ by glutathione functionalized gold nanoparticles (چکیده)
12 - Photovoltaic behavior of isorhamnetin pigment in dye-sensitized solar cell: A theoretical study (چکیده)
13 - Charge transfer processes in dye-sensitized solar cells based on flavonoid derivatives: A computational study (چکیده)
14 - DFT Study on CO2 Absorption by a New Generation of Ionic Liquids (چکیده)
15 - Theoretical Design of Aptasensor Based on the Gold nanoparticles (چکیده)
16 - The Investigation of the T30695 Aptamer Selectivity toward Pb2+ Ion: A Molecular Dynamic Simulation Study (چکیده)
17 - Understanding the role of noncovalent interactions on the rate of some Diels-Alder reactions in different solvents (چکیده)
18 - Modeling of the Functionalized Gold Nanoparticle Aggregation in the Presence of Dopamine: A Joint MD/QM Study (چکیده)
19 - Threonine stabilizer controlled well dispersed small palladium nanoparticles onto the modified magnetic nanocatalyst for Heck cross-coupling process in water (چکیده)
20 - Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA (چکیده)
21 - A Joint MD/QM Study on the Possibility of Alkaloids Detection by Cucurbiturils and Graphene oxide-cucurbituril Composites (چکیده)
22 - اثر امواج فراصدا بر پایداری شیمیایی و گرمایی پروتئین آلفا-لاکتالبومین (چکیده)
23 - Anchoring Group and π-Spacer Effects on the Dynamics and Kinetics of the Photovoltaic Processes in the Quinoxaline-Based Organic Dye-Sensitized Solar Cells (چکیده)
24 - Aptasensors as the Future of Antibiotics Test Kits-A Case Study of the Aptamer Application in the Chloramphenicol Detection (چکیده)
25 - Drug-DNA interaction, A joint DFT-D3/MD study on the Safranal as an anticancer and DNA nanostructure model (چکیده)
26 - Highly dispersed Palladium nanoparticle-loaded magnetic catalyst for Suzuki reaction in water (چکیده)
27 - Theoretical prediction of nonmetal-doping effects on the photocatalytic performance of graphite-like carbon nitrides (چکیده)
28 - Carrier lifetime improvement in D-π-A systems; Molecular engineering of the dye-sensitized solar cell (چکیده)
29 - Ground to excited state transition electric dipole moments in the MAPbCl3/MAPbBr3 perovskites and efficiency of the PSCs (چکیده)
30 - A bacteriochlorin-based structure with a good planarity in charge transfer in DSSCs (چکیده)
31 - Time-dependent properties and major electronic transitions in diphenylbacteriochlorin as a dye in DSSC: A quantum chemistry study (چکیده)
32 - Spectroscopic properties of a metal-free indoloquinoxaline-based dye (چکیده)
33 - Electron-hole transfer in the dye-based solar cells: A computational study on indoloquinoxaline and triphenylamine derivatives (چکیده)
34 - Theoretical evaluation of symmetrical α,α′,δ,δ′-tetramethyl cucurbit[6]uril for haloalkane 1-(3-chlorophenyl)- 4-(3-chloropropyl)-piperazinium and chloroform encapsulation (چکیده)
35 - Evaluation of N—H···S and N—H···π interactions in O,Oʹ-diethyl N-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies (چکیده)
36 - Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance (چکیده)
37 - Carbon Dioxide Absorption by the Imidazolium−Amino Acid Ionic 2 Liquids, Kinetics, and Mechanism Approach (چکیده)
38 - Computational modeling of the photovoltaic activities in EABX⁠3 (EA=ethylammonium, B=Pb, Sn, Ge, X=Cl, Br, I) perovskite solar cells (چکیده)
39 - Antioxidant Activity of Selenenamide-Based Mimic as a Function of the Aromatic Thiols Nucleophilicity, a DFT-SAPE Model (چکیده)
40 - Deep eutectic solvent as an efficient molecular liquid for lignin solubilization and wood delignification (چکیده)
41 - The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies (چکیده)
42 - A joint QM/MD study on α-, β- and γ-cyclodextrins in selective complexation with cathinone (چکیده)
43 - شبیه سازی اثر موج ضربه بر ساختار ترنسفرین (چکیده)
44 - Proton sponge as a new efficient catalyst for carbon dioxide transformation to methanol: theoretical approach (چکیده)
45 - Molecular engineering of the organometallic perovskites/HTMs in the PSCs; Photovoltaic behavior and energy conversion (چکیده)
46 - A short review on modified carbon materials: promising materials for hydrogen storage (چکیده)
47 - DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases (چکیده)
48 - Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation (چکیده)
49 - Evaluation of the DNA-targeted anti-cancer interaction by md simulation (چکیده)
50 - Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity (چکیده)
51 - Time-dependent DFT study on the photovoltaic properties of the inorganic perovskite-based solar cells (چکیده)
52 - DFT Study on the Selective Complexation of B12N12 Nanocage with Alkali Metal Ions (چکیده)
53 - Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A 6 Theoretical Study on the [M(DFX)2]3- Nanostructures (چکیده)
54 - Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis (چکیده)
55 - Hybrid Cyclic Nanopeptides as Ion Sensors, Molecular Approach (چکیده)
56 - A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes (چکیده)
57 - Direct C2-arylation of Quinoline N-Oxides by Boronic Esters; A Molecular Approach on the Efficient Metal-free Method in C-C Cross-coupling Reactions (چکیده)
58 - Phosphorus Ylides as a New Class of Compounds in CO2 Activation: Thermodynamic and Kinetic Studies (چکیده)
59 - QM/MM studies on the Zn(II)-DPA-protein as the biosensor of P-Tyr onion (چکیده)
60 - Theoretical Evaluation Of The Novel Frustrated Lewis Pairs Efficiency In Cis-Hydrogenation Reaction Of Dimethyl Acetylene (چکیده)
61 - 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)
62 - Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate (چکیده)
63 - A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑ Amino Acid Anion and N7,N9‑ Dimethyladeninium Cation (چکیده)
64 - The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach (چکیده)
65 - DFT investigation of the kinetics and mechanism of the thermal decomposition of oxalic acid (چکیده)
66 - Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anticancer and DNA nanostructure model (چکیده)
67 - Highly Dispersed Palladium Nanoparticle-Loaded Magnetic Catalyst (FeS@EP–AG–Pd) for Suzuki Reaction in Water (چکیده)
68 - Surface decomposition of dimethyl methylphosphonate on SnO2 nanoparticles: role of nanoparticle size (چکیده)
69 - Theoretical evaluation of N-Alkylcarbazoles potential in hydrogen release (چکیده)
70 - حسگرشیمیایی رنگ سنجی بسیار گزینش پذیر برای آنیون فلوئورید از طریق برهمکنش پیوند هیدروژنی: مطالعه تجربی و نظری (چکیده)
71 - Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study (چکیده)
72 - The role of solvent and structure in the kinetics of the excitons in Porphyrin-based hybrid solar cells (چکیده)
73 - The molecular adsorption of carbon monoxide on cobalt surfaces: a DFT study (چکیده)
74 - اثر حلال بر دینامیک انتقال بار در سلولهای خورشیدی بر پایه رنگهای پورفیرین: مطالعه شیمی کوانتومی (چکیده)
75 - Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study (چکیده)
76 - A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+) (چکیده)
77 - بررسی نظری اثر حلال بر دینامیک انتقال بار در سلول خورشیدی بر پایه رنگ پورفیرینی از طریق توصیفگرهای شیمی کوانتومی (چکیده)
78 - Understanding the mechanism, thermodynamic and kinetic features of Kukhtin-Ramirez reaction in carbamate synthesis from carbon dioxide (چکیده)
79 - Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study (چکیده)
80 - Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic (چکیده)
81 - Glucose Derivatives Substitution and Cyclic peptide Diameter Effects on the Stability of the Self-Assembled Cyclic Peptide Nanotubes; a Joint QM/MD Study (چکیده)
82 - THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE (چکیده)
83 - SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES (چکیده)
84 - MOLECULAR DYNAMIC SIMULATION STUDY ON THE SELECTIVE COMPLEXATION OF PORPHYRIN TRIMER WITH FULLERENES (چکیده)
85 - THEORETICAL STUDY ON THE ABILITY OF THE (GLY)4 CYCLIC NANOPEPTIDE AS A SENSOR FOR ALKALINE EARTH METAL IONS (چکیده)
86 - HYDROGEN ADSORPTION ON THE NANOSTRUCTURES DOPED WITH NITROGEN, BORON AND ALUMINIUM, DENSITY FUNCTIONAL THEORY APPROACH (چکیده)
87 - A THEORETICAL OVERVIEW ON THE RATE OF DIMERIZATION OF CYCLOPENTADIENE (چکیده)
88 - Theoretical investigation of the thermal decomposition of imidazolium ionic liquids with different halides ions (چکیده)
89 - PHOSPHORYLATED PEPTIDE AND ZINC(II)-DIPICOLYLAMINE COMPLEX AS A BIOSENSOR FOR IDENTIFICATION OF THE CHLORIDE ANION (چکیده)
90 - PHOSPHATE ANION DETECTION BY PHOSPHORYLATED PEPTIDE AND Zn-DPA COMPLEX AS A BIOSENSOR (چکیده)
91 - THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES (چکیده)
92 - COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF (چکیده)
93 - Computational Kinetic Modeling of the Selenol Catalytic Activity as the Glutathione Peroxidase (چکیده)
94 - QTAIM Investigation of the Adsorption of Carbon Dioxide on the Imidazolium Based Ionic liquid with Amino Acidic Anion (چکیده)
95 - A Theoretical Study on the Adsorption of Carbon Dioxide on the [Emi][Lys] Ionic liquid (چکیده)
96 - DFT Study on the CO2 Capture by the New Generation of the Ionic Liquids (چکیده)
97 - NBO Analysis on the Phosphorylated Peptide and Zn-DPA Complex as a Biosensor (چکیده)
98 - DFT investigation on the selective complexation of the ionic liquids based on α- amino acid anion and N7,N9- dimethyladeninium cation with CO2 (چکیده)
99 - 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)
100 - The role of the electronic structure and solvent in the dye sensitized solar cells based on Zn-porphyrins; Theoretical study (چکیده)
101 - Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study (چکیده)
102 - Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism (چکیده)
103 - QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β- 6 Cyclodextrin as Oxidase Nanomimic (چکیده)
104 - A theoretical study on the electronic structures and equilibrium constants evaluation of Deferasirox iron complexes (چکیده)
105 - A DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate (چکیده)
106 - NCI concept as a powerful tool to investigate the origin of Diels–Alder reaction accelerating inside the self-assembled softball nanoreactor (چکیده)
107 - Borohydride salts as high efficiency reducing reagents for carbon dioxide transformation to methanol: Theoretical approach (چکیده)
108 - The effect of glycosylation on the transferrin structure: A molecular dynamic simulation analysis (چکیده)
109 - Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing (چکیده)
110 - Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate (چکیده)
111 - A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase (چکیده)
112 - 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)
113 - Theoretical Design of a New Generation of the Cyclic Lipopeptide Nanotubes (چکیده)
114 - Carboxyl group position effect on the dye-sensitized solar cell performance and the investigation of the quantum chemistry reactivity indices (چکیده)
115 - A Theoretical Study on the Structure–Radical Scavenging Activity of Some Hydroxyphenols (چکیده)
116 - Evaluation of DNA- targeted Anticancer Interaction by Molecular Dynamic Simulation; Ethyl Butyryl Triphenyl Phosphonium Chloride (چکیده)
117 - Stereoelectronic effects: a powerful concept in explaning kinetic and thermodynamic aspects of retro cheletropic reactions (چکیده)
118 - Theoretical Design of the Cyclic Lipopeptide Nanotube as a Molecular Channel in the Lipid Bilayer, Molecular Dynamics and Quantum Mechanics Approach (چکیده)
119 - DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions (چکیده)
120 - A quantum chemistry study on the performance of porphyrin-based solar cell sensitisers; Zinc and anchor group position effects (چکیده)
121 - Thermal Decomposition Mechanisms of the Ionic Liquids Based on a-Amino Acid Anion and N7,N9- Dimethyladeninium Cation; Quantum Chemistry Approach (چکیده)
122 - N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach (چکیده)
123 - Implicit and explicit solvent effects on the selectivity of cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study (چکیده)
124 - The origin of regio- and stereoselectivity in 1,3-dipolar cycloaddition of nitrile oxides with C1-substituted 7- oxabenzonorbornadienes, A DFT study (چکیده)
125 - Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study (چکیده)
126 - Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study (چکیده)
127 - Hydrogen Storage by N-ethylcarbazol as a New Liquid Organic Hydrogen Carrier: A DFT Study on the Mechanism (چکیده)
128 - Quantum Chemistry Study on the Mechanism of Oxidation of Cysteine to Cystine Using Hydrogen Peroxide (چکیده)
129 - 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)
130 - Particle size effects in Fischer–Tropsch synthesis by cobalt catalyst supported on carbon nanotubes (چکیده)
131 - N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier (چکیده)
132 - Is Heterocyclic Peptide Nanotube of 1,4-Disubstituted-1,2,3-Triazole Amino Acid Suitable for ION and Drug Delivery? (چکیده)
133 - A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/ dissociation on a tungsten oxide surface (چکیده)
134 - 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)
135 - A QM/MM study of NO oxidation on the nanocrystalline surface of tungsten oxide (چکیده)
136 - Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; a Theoretical Study (چکیده)
137 - 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)
138 - Cyclic Nanostructures of Tungsten Oxide (WO3)n (n=2-6) As NOx Gas Sensor; A Theoretical Study (چکیده)
139 - Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase (چکیده)
140 - Ionic liquids based on α-amino acids; a structural insights into [dMA] 2 [AA] and computational evaluation of the hydrogen bonds (چکیده)
141 - Quantum Chemistry Description of Some Ionic Liquids: Theoretical Approach (چکیده)
142 - A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid (چکیده)
143 - A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol (چکیده)
144 - NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers (چکیده)
145 - Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation (چکیده)
146 - Alkyl Chain Length Dependence of Hydrogen Storage of N-Ethylcarbazole: A Theoretical Study (چکیده)
147 - Theoretical Study on the Sulfur Dioxide Adsorption on the Single-Walled Carbon Nanotube (چکیده)
148 - Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube (چکیده)
149 - Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization (چکیده)
150 - A DFT Study on the Kinetics of the Thermal Decomposition of Formaldehyde Diperoxide (چکیده)
151 - NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory (چکیده)
152 - A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin (چکیده)
153 - 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)
154 - Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents (چکیده)
155 - A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation on the reaction mechanism (چکیده)
156 - QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate (چکیده)
157 - Size-controlled synthesis of SnO2 nanoparticles using reverse microemulsion method (چکیده)
158 - 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)
159 - Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism (چکیده)
160 - N-Phenyl-1-methyl-6-methylenecyclohexa-2,4- dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study (چکیده)
161 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
162 - Tungsten Oxide Nanocrystals and NOx Sensing Properties (چکیده)
163 - Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid (چکیده)
164 - Theoretical Study on the Structure of theIonic Liquid[MA]+[Gly] (چکیده)
165 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
166 - Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study (چکیده)
167 - Mechanistic double ASF product distribution study of Fischer-Tropsch Synthesis on precipitated iron catalyst (چکیده)
168 - Detailed kinetics of Fischer-Tropsch Synthesis on a precipitated iron catalyst (چکیده)
169 - Density of States and Natural Bond Orbital Analysis on the NO Degradationon the Tungsten OxideSurface (چکیده)
170 - Theoretical Study of NO Oxidation on the Nanocrystalline Surface of the Cubic Tungsten Oxide (چکیده)
171 - Aniline Adsorption on the End-capped(6,6) single wallCarbon Nanotube; A Theoretical Study (چکیده)
172 - A theoretical study of the mechanism and kinetics of the thermal decomposition of carbamoyl azide (چکیده)
173 - Computational study on the mechanism of N-phenylimine derivatives’ pyrolysis reaction in the gas phase (چکیده)
174 - Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers (چکیده)
175 - Theoretical Study on the Microsolvation of Alanin at the X3LYP Level (چکیده)
176 - 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)
177 - Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction (چکیده)
178 - 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)
179 - The Second Structure of the Protein Effects on the Histidine Acidity in Glycine Polypeptide Chain, A Quantum Chemistry Study (چکیده)
180 - Gas phase pyrolysis reaction of 1-Pyrazoline: a theoretical kinetic study (چکیده)
181 - DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters (چکیده)
182 - HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines (چکیده)
183 - Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline (چکیده)
184 - AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method (چکیده)
185 - A Theoretical Study on the Solvent Effects in pericyclic Reactions Part I: 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide (چکیده)
186 - NBO Analysis of Fe (III)-salen and Fe (III)-salen-like complexes as potent anticancer agents (چکیده)
187 - Quantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides (چکیده)
188 - A Comprehensive Study on the Mechanism of Diallyl Disulfide (All2S2) Thermal Decomposition in the Gas Phase (چکیده)
189 - Effects of Static Magnetic Field on Activity of Immobilized α- amylase on Silica Gel (چکیده)
190 - PKa Calculation of the Positively Charged Amino acids in a Protein Chain, an Assessment of Theoretical Procedure (چکیده)
191 - First-principles calculations on the kinetics and mechanism of the retro-ene reaction of diallyl amine in the gas phase (چکیده)
192 - Kinetics and Mechanism of 4-Methyl-1- Pyrazoline Pyrolysis in the Gas Phase, A Computational Study (چکیده)
193 - Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters (چکیده)
194 - The Influence of Hydrophobic Amino Acid Side Groups on the Acidity of the Aromatic Imidazole Ring of Histidine: A Theoretical Study (چکیده)
195 - 15th Iranian Chemistry Congress (چکیده)
196 - Reaction Path for C3H5SCH2F Pyrolysis, A Theoretical Study (چکیده)
197 - Experimental Kinetics of 2-Pyridylacetic acid Pyrolysis (چکیده)
198 - A computational study of the kinetics and mechanism of the gas phase pyrolysis of allyl methyl amine (چکیده)
199 - Chemical Wave Studies in the Bromate–Pyrocatechol Beads System (چکیده)
200 - لزوم فناوری نانو و دستاوردهای آن (چکیده)
201 - Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase (چکیده)
202 - A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase (چکیده)
203 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
204 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
205 - Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase (چکیده)
206 - A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase (چکیده)
207 - DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase (چکیده)
208 - Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study (چکیده)
209 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
210 - 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)
211 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
212 - Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study (چکیده)
213 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
214 - Gas phase kinects and mechanism of diallyl sulfide thermal decomposition (چکیده)