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نویسنده: محمد ایزدیار

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موارد یافت شده: 284

1 - بررسی اثرات ضدتکثیری و القاء آپوپتوز کمپلکس‌های نیکل با لیگاندهای مالتول، دیفریپرون و ۳-هیدروکسی فلاون بر روی چند رده‌‌ی سلول سرطانی (چکیده)
2 - Mechanistic Insights into Enhanced CO2 Conversion to Fuels and Chemicals with O‐Doped g‐C3N4 (چکیده)
3 - Photoswitching Mechanism of Cyanine-based Dyes; Computational Study on Photostability (چکیده)
4 - Conformational Folding Activates Photoinduced Electron Transfer (چکیده)
5 - Li‐decorated black phosphorene: A promising platform for gas molecule adsorption (چکیده)
6 - Theoretical insights into the electronic and optical properties of lithium-based perovskite for solar cell applications (چکیده)
7 - Recent progress toward high-performance dye-sensitized solar cells: a review (چکیده)
8 - Computational design of high affinity MIP-based biosensors for selective recognition of renal failure biomarkers: a DFT study and topological analysis (چکیده)
9 - Molecular engineering of inorganic halide perovskites and HTMs for photovoltaic applications (چکیده)
10 - Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers (چکیده)
11 - Theoretical design of Au–DPPh–Au molecular junction for use in organic field-effect transistors (چکیده)
12 - Understanding the effects of building block rings of π electron-rich organic photocatalysts in CO2 transformation to amino acids (چکیده)
13 - Theoretical design of a new hydrogen storage based on the decorated phosphorene nanosheet by alkali metals (چکیده)
14 - New phosphonium bromobismuthate as selective catalytic reagent in the heterocyclization reactions (چکیده)
15 - Theoretical evaluation of charge transport properties and mobility of tetraphenyldipyranylidene derivatives in organic field-effect transistors (چکیده)
16 - Quantum chemistry study on the anthropomorphic molecules: characterization, photovoltaic properties, and application (چکیده)
17 - Solvent effect on the efficiency of triphenylamine-based dye-sensitized solar cells, molecular approach (چکیده)
18 - Quantum chemistry calculations of S, P, and O-doping effect on the photocatalytic molecular descriptors of g-C3N4 quantum dots (چکیده)
19 - Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents (چکیده)
20 - Thermal decomposition of amino acid ionic liquids: Mechanism insight (چکیده)
21 - Computational design of molecularly imprinted polypyrrole biosensor for urea detection: A density functional theory study (چکیده)
22 - ZIF-8 metal-organic framework conjugated to pristine and doped B12N12 nanoclusters as a new hybrid nanomaterial for detection of amphetamine (چکیده)
23 - A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+ (چکیده)
24 - Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study (چکیده)
25 - First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery (چکیده)
26 - A molecular dynamic study on the ability of phosphorene for designing new sensor for SARS-CoV-2 detection (چکیده)
27 - Theoretical prediction of voltage-current behavior and other photovoltaic properties of natural flavonoid-based solar cells (چکیده)
28 - Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory (چکیده)
29 - QM/MD study on the ability of phosphorene for selective detection of amino acids (چکیده)
30 - Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field‐effect transistors (چکیده)
31 - The effect of the central metal ion on photovoltaic properties of bacteriochlorin derivatives (چکیده)
32 - Molecular engineering of triphenylamine-based metal-free organic dyes for dye-sensitized solar cells (چکیده)
33 - Recent advances in computational methods for biosensor design (چکیده)
34 - Effect of electron donor and acceptor on the photovoltaic properties of organic dyes for efficient dye-sensitized solar cells (چکیده)
35 - The effects of amino acid sequence and solvent polarity on the self-assembling of cyclic peptide nanotubes and molecular channel formation inside the lipid bilayer (چکیده)
36 - Theoretical Design of Functionalized Gold Nanoparticles as Antiviral Agents against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) (چکیده)
37 - Two polyoxometalate-based hybrids constructed from trinuclear lanthanoid clusters with single‐molecule magnet behavior (چکیده)
38 - Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration (چکیده)
39 - Complexation of Modified Deferasirox with Iron Cation in Three-multiplicities: A Theoretical Study on the [SPION-APTMS-DFX-Fe] Nanostructure (چکیده)
40 - Photovoltaic and spectroscopic properties of bacteriochlorin-based photosensitizer: molecular approach (چکیده)
41 - Fischer–Tropsch synthesis over a novel cobalt catalyst supported on UiO-66 (چکیده)
42 - Optoelectronic properties of metal free triphenyamine-based dyes (چکیده)
43 - The kinetics of charge transfer in triphenyamine-based Photosensitizers (چکیده)
44 - Insight into incident photon to current conversion efficiency in chlorophylls (چکیده)
45 - Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and CO2 reduction (چکیده)
46 - Theoretical study on the absorption of carbon dioxide by DBU-based ionic liquids (چکیده)
47 - P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study (چکیده)
48 - A combined molecular dynamics and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease (چکیده)
49 - The effects of amino acid sequence and solvent polarity on the self-assembling of cyclic peptide nanotubes and molecular channel formation inside the lipid bilayer (چکیده)
50 - Fischer–Tropsch synthesis using zeolitic imidazolate framework (ZIF‐7 and ZIF‐8)‐supported cobalt catalysts (چکیده)
51 - The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C60: a computational insight (چکیده)
52 - A DFT study on the metal ion selectivity of deferiprone complexes (چکیده)
53 - Temperature and molecular crowding effects on the sensitivity of T30695 aptamer toward Pb2+ion: a joint molecular dynamics simulation and experimental study (چکیده)
54 - Computational modeling of the kinetics and mechanism of the new generation of glutathione peroxidase nanomimic: selenosubtilisin and tellurosubtilisin (چکیده)
55 - Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic (چکیده)
56 - Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells (چکیده)
57 - Thermal decomposition mechanisms of some amino acid ionic liquids: Molecular approach (چکیده)
58 - Theoretical study on alkaloid encapsulating via cyclopentano‐cucurbit[n]uril (n = 8, 10)/graphene oxide heterojunction (چکیده)
59 - Binay, Mathilde (چکیده)
60 - Evaluation and understanding the performances of various derivatives of carbonyl-stabilized phosphonium ylides in CO2 transformation to cyclic carbonates (چکیده)
61 - The first coordination polymers with an [O]2[N]P(S)-Hg segment: a combined experimental, theoretical and database study (چکیده)
62 - Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability (چکیده)
63 - Structural modification as the pioneer strategy in competition of the porphyrin dye and perovskite solar cells: From dynamics to kinetics of the photovoltaic processes (چکیده)
64 - Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study (چکیده)
65 - The investigation of the G-quadruplex aptamer selectivity to Pb2+ion: a joint molecular dynamics simulation and density functional theory study (چکیده)
66 - Theoretical design and experimental study on the gold nanoparticles based colorimetric aptasensors for detection of neomycin B (چکیده)
67 - Computational Modeling of Glutathione Peroxidase Mimic in Hydrogen Peroxide Reduction at Various Temperatures (چکیده)
68 - Solvent Effects on the Reduction of Hydrogen Peroxide in the presence of Glutathione Peroxidase Mimic, Molecular Approach (چکیده)
69 - A molecular approach on the ability of functionalized gold nanoparticles for selective sensing of Hg2+ (چکیده)
70 - Hydrogen Adsorption by G-C3N4 and Graphene Oxide Nanosheets (چکیده)
71 - RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach (چکیده)
72 - 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)
73 - Theoretical study on alkaloid encapsulating via monohydroxy-cucurbit[n]uril (n = 8,10)/graphene oxide composite (چکیده)
74 - Theoretical study on ionic liquids based on DBUH+: Molecular engineering and hydrogen bond evaluation (چکیده)
75 - A simple paper-based aptasensor for ultrasensitive detection of lead (II) ion (چکیده)
76 - MD/QM modeling of the modified gold nanoparticles and investigation of their sensing ability for selective detection of melamine (چکیده)
77 - A new electrochemical aptasensor based on MWCNT-SiO2@Au core-shell nanocomposite for ultrasensitive detection of bisphenol A (چکیده)
78 - Solvent Effects on Intra/Intermolecular Charge Transfer in Indoloquinoxaline-Based Dyes (چکیده)
79 - A combined MD/QM study on the sensing mechanism of Pb 2+ by glutathione functionalized gold nanoparticles (چکیده)
80 - Photovoltaic behavior of isorhamnetin pigment in dye-sensitized solar cell: A theoretical study (چکیده)
81 - Charge transfer processes in dye-sensitized solar cells based on flavonoid derivatives: A computational study (چکیده)
82 - DFT Study on CO2 Absorption by a New Generation of Ionic Liquids (چکیده)
83 - Theoretical Design of Aptasensor Based on the Gold nanoparticles (چکیده)
84 - The Investigation of the T30695 Aptamer Selectivity toward Pb2+ Ion: A Molecular Dynamic Simulation Study (چکیده)
85 - Understanding the role of noncovalent interactions on the rate of some Diels-Alder reactions in different solvents (چکیده)
86 - Modeling of the Functionalized Gold Nanoparticle Aggregation in the Presence of Dopamine: A Joint MD/QM Study (چکیده)
87 - Threonine stabilizer controlled well dispersed small palladium nanoparticles onto the modified magnetic nanocatalyst for Heck cross-coupling process in water (چکیده)
88 - Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA (چکیده)
89 - A joint MD/QM study on the possibility of alkaloids detection by cucurbiturils and graphene oxide-cucurbituril composites (چکیده)
90 - اثر امواج فراصدا بر پایداری شیمیایی و گرمایی پروتئین آلفا-لاکتالبومین (چکیده)
91 - 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)
92 - Aptasensors as the future of antibiotics test kits-a case study of the aptamer application in the chloramphenicol detection (چکیده)
93 - Drug-DNA interaction, A joint DFT-D3/MD study on the Safranal as an anticancer and DNA nanostructure model (چکیده)
94 - Highly dispersed Palladium nanoparticle-loaded magnetic catalyst for Suzuki reaction in water (چکیده)
95 - Theoretical prediction of nonmetal-doping effects on the photocatalytic performance of graphite-like carbon nitrides (چکیده)
96 - Carrier lifetime improvement in D-π-A systems; Molecular engineering of the dye-sensitized solar cell (چکیده)
97 - Ground to excited state transition electric dipole moments in the MAPbCl3/MAPbBr3 perovskites and efficiency of the PSCs (چکیده)
98 - A bacteriochlorin-based structure with a good planarity in charge transfer in DSSCs (چکیده)
99 - Time-dependent properties and major electronic transitions in diphenylbacteriochlorin as a dye in DSSC: A quantum chemistry study (چکیده)
100 - Spectroscopic properties of a metal-free indoloquinoxaline-based dye (چکیده)
101 - Electron-hole transfer in the dye-based solar cells: A computational study on indoloquinoxaline and triphenylamine derivatives (چکیده)
102 - 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)
103 - 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)
104 - 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)
105 - Carbon Dioxide Absorption by the Imidazolium−Amino Acid Ionic 2 Liquids, Kinetics, and Mechanism Approach (چکیده)
106 - Computational modeling of the photovoltaic activities in EABX⁠3 (EA=ethylammonium, B=Pb, Sn, Ge, X=Cl, Br, I) perovskite solar cells (چکیده)
107 - بررسی ساختار و پایداری کمپلکس‌های کتکول با یون‌های نیترات و هیدروژن سولفات از طریق مطالعه نظری پیوند هیدروژنی (چکیده)
108 - Antioxidant activity of selenenamide-based mimic as a function of the aromatic thiols nucleophilicity, a DFT-SAPE model (چکیده)
109 - Deep eutectic solvent as an efficient molecular liquid for lignin solubilization and wood delignification (چکیده)
110 - The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies (چکیده)
111 - A joint QM/MD study on α-, β- and γ-cyclodextrins in selective complexation with cathinone (چکیده)
112 - شبیه سازی اثر موج ضربه بر ساختار ترنسفرین (چکیده)
113 - Proton sponge as a new efficient catalyst for carbon dioxide transformation to methanol: Theoretical approach (چکیده)
114 - Molecular engineering of the organometallic perovskites/HTMs in the PSCs; Photovoltaic behavior and energy conversion (چکیده)
115 - A short review on modified carbon materials: promising materials for hydrogen storage (چکیده)
116 - DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases (چکیده)
117 - Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation (چکیده)
118 - Evaluation of the DNA-targeted anti-cancer interaction by md simulation (چکیده)
119 - Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity (چکیده)
120 - Time-dependent DFT study on the photovoltaic properties of the inorganic perovskite-based solar cells (چکیده)
121 - DFT Study on the Selective Complexation of B12N12 Nanocage with Alkali Metal Ions (چکیده)
122 - Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A 6 Theoretical Study on the [M(DFX)2]3- Nanostructures (چکیده)
123 - Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis (چکیده)
124 - Hybrid Cyclic Nanopeptides as Ion Sensors, Molecular Approach (چکیده)
125 - A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes (چکیده)
126 - 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)
127 - Phosphorus Ylides as a New Class of Compounds in CO2 Activation: Thermodynamic and Kinetic Studies (چکیده)
128 - QM/MM studies on the Zn(II)-DPA-protein as the biosensor of P-Tyr onion (چکیده)
129 - Theoretical Evaluation Of The Novel Frustrated Lewis Pairs Efficiency In Cis-Hydrogenation Reaction Of Dimethyl Acetylene (چکیده)
130 - 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)
131 - Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate (چکیده)
132 - A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑ Amino Acid Anion and N7,N9‑ Dimethyladeninium Cation (چکیده)
133 - The investigation of the central metal effects on the porphyrin-based DSSCs performance; molecular approach (چکیده)
134 - DFT Investigation of the Kinetics and Mechanism of the Thermal Decomposition of Oxalic Acid (چکیده)
135 - Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anticancer and DNA nanostructure model (چکیده)
136 - Highly Dispersed Palladium Nanoparticle-Loaded Magnetic Catalyst (FeS@EP–AG–Pd) for Suzuki Reaction in Water (چکیده)
137 - Surface decomposition of dimethyl methylphosphonate on SnO2 nanoparticles: role of nanoparticle size (چکیده)
138 - Theoretical evaluation of N-alkylcarbazoles potential in hydrogen release (چکیده)
139 - حسگرشیمیایی رنگ سنجی بسیار گزینش پذیر برای آنیون فلوئورید از طریق برهمکنش پیوند هیدروژنی: مطالعه تجربی و نظری (چکیده)
140 - Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study (چکیده)
141 - The role of solvent and structure in the kinetics of the excitons in porphyrin-based hybrid solar cells (چکیده)
142 - The Molecular Adsorption of Carbon Monoxide on Cobalt Surfaces: A Dft Study (چکیده)
143 - اثر حلال بر دینامیک انتقال بار در سلولهای خورشیدی بر پایه رنگهای پورفیرین: مطالعه شیمی کوانتومی (چکیده)
144 - Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study (چکیده)
145 - A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+) (چکیده)
146 - بررسی نظری اثر حلال بر دینامیک انتقال بار در سلول خورشیدی بر پایه رنگ پورفیرینی از طریق توصیفگرهای شیمی کوانتومی (چکیده)
147 - Understanding the mechanism, thermodynamic and kinetic features of Kukhtin-Ramirez reaction in carbamate synthesis from carbon dioxide (چکیده)
148 - Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study (چکیده)
149 - Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic (چکیده)
150 - Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study (چکیده)
151 - THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE (چکیده)
152 - SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES (چکیده)
153 - MOLECULAR DYNAMIC SIMULATION STUDY ON THE SELECTIVE COMPLEXATION OF PORPHYRIN TRIMER WITH FULLERENES (چکیده)
154 - THEORETICAL STUDY ON THE ABILITY OF THE (GLY)4 CYCLIC NANOPEPTIDE AS A SENSOR FOR ALKALINE EARTH METAL IONS (چکیده)
155 - HYDROGEN ADSORPTION ON THE NANOSTRUCTURES DOPED WITH NITROGEN, BORON AND ALUMINIUM, DENSITY FUNCTIONAL THEORY APPROACH (چکیده)
156 - A THEORETICAL OVERVIEW ON THE RATE OF DIMERIZATION OF CYCLOPENTADIENE (چکیده)
157 - Theoretical investigation of the thermal decomposition of imidazolium ionic liquids with different halides ions (چکیده)
158 - PHOSPHORYLATED PEPTIDE AND ZINC(II)-DIPICOLYLAMINE COMPLEX AS A BIOSENSOR FOR IDENTIFICATION OF THE CHLORIDE ANION (چکیده)
159 - PHOSPHATE ANION DETECTION BY PHOSPHORYLATED PEPTIDE AND Zn-DPA COMPLEX AS A BIOSENSOR (چکیده)
160 - THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES (چکیده)
161 - COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF (چکیده)
162 - Computational Kinetic Modeling of the Selenol Catalytic Activity as the Glutathione Peroxidase (چکیده)
163 - QTAIM Investigation of the Adsorption of Carbon Dioxide on the Imidazolium Based Ionic liquid with Amino Acidic Anion (چکیده)
164 - A Theoretical Study on the Adsorption of Carbon Dioxide on the [Emi][Lys] Ionic liquid (چکیده)
165 - DFT Study on the CO2 Capture by the New Generation of the Ionic Liquids (چکیده)
166 - NBO Analysis on the Phosphorylated Peptide and Zn-DPA Complex as a Biosensor (چکیده)
167 - DFT investigation on the selective complexation of the ionic liquids based on α- amino acid anion and N7,N9- dimethyladeninium cation with CO2 (چکیده)
168 - 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)
169 - The role of the electronic structure and solvent in the dye sensitized solar cells based on Zn-porphyrins; Theoretical study (چکیده)
170 - Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study (چکیده)
171 - Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism (چکیده)
172 - QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β- 6 Cyclodextrin as Oxidase Nanomimic (چکیده)
173 - A theoretical study on the electronic structures and equilibrium constants evaluation of Deferasirox iron complexes (چکیده)
174 - A DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate (چکیده)
175 - NCI concept as a powerful tool to investigate the origin of Diels–Alder reaction accelerating inside the self-assembled softball nanoreactor (چکیده)
176 - Borohydride salts as high efficiency reducing reagents for carbon dioxide transformation to methanol: Theoretical approach (چکیده)
177 - The effect of glycosylation on the transferrin structure: A molecular dynamic simulation analysis (چکیده)
178 - Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing (چکیده)
179 - Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate (چکیده)
180 - A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase (چکیده)
181 - 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)
182 - Theoretical Design of a New Generation of the Cyclic Lipopeptide Nanotubes (چکیده)
183 - Carboxyl group position effect on the dye-sensitized solar cell performance and the investigation of the quantum chemistry reactivity indices (چکیده)
184 - A Theoretical Study on the Structure–Radical Scavenging Activity of Some Hydroxyphenols (چکیده)
185 - Evaluation of DNA- targeted Anticancer Interaction by Molecular Dynamic Simulation; Ethyl Butyryl Triphenyl Phosphonium Chloride (چکیده)
186 - Stereoelectronic effects: a powerful concept in explaning kinetic and thermodynamic aspects of retro cheletropic reactions (چکیده)
187 - Theoretical design of the cyclic lipopeptide nanotube as a molecular channel in the lipid bilayer, molecular dynamics and quantum mechanics approach (چکیده)
188 - DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions (چکیده)
189 - A quantum chemistry study on the performance of porphyrin-based solar cell sensitisers; Zinc and anchor group position effects (چکیده)
190 - Thermal Decomposition Mechanisms of the Ionic Liquids Based on a-Amino Acid Anion and N7,N9- Dimethyladeninium Cation; Quantum Chemistry Approach (چکیده)
191 - N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach (چکیده)
192 - Implicit and explicit solvent effects on the selectivity of cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study (چکیده)
193 - The origin of regio- and stereoselectivity in 1,3-dipolar cycloaddition of nitrile oxides with C1-substituted 7- oxabenzonorbornadienes, A DFT study (چکیده)
194 - Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study (چکیده)
195 - Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study (چکیده)
196 - Hydrogen storage by N-ethylcarbazol as a new liquid organic hydrogen carrier: A DFT study on the mechanism (چکیده)
197 - Quantum chemistry study on the mechanism of oxidation of cysteine to cystine using hydrogen peroxide (چکیده)
198 - 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)
199 - Particle size effects in Fischer–Tropsch synthesis by cobalt catalyst supported on carbon nanotubes (چکیده)
200 - N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier (چکیده)
201 - Is Heterocyclic Peptide Nanotube of 1,4-Disubstituted-1,2,3-Triazole Amino Acid Suitable for ION and Drug Delivery? (چکیده)
202 - A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/ dissociation on a tungsten oxide surface (چکیده)
203 - 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)
204 - A Qm/Mm Study of No Oxidation on the Nanocrystalline Surface of Tungsten Oxide (چکیده)
205 - Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study (چکیده)
206 - 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)
207 - Cyclic Nanostructures of Tungsten Oxide (WO3)n (n=2-6) As NOx Gas Sensor; A Theoretical Study (چکیده)
208 - Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase (چکیده)
209 - Ionic liquids based on α-amino acids; a structural insights into [dMA] 2 [AA] and computational evaluation of the hydrogen bonds (چکیده)
210 - Quantum Chemistry Description of Some Ionic Liquids: Theoretical Approach (چکیده)
211 - A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid (چکیده)
212 - A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol (چکیده)
213 - NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers (چکیده)
214 - Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation (چکیده)
215 - Alkyl Chain Length Dependence of Hydrogen Storage of N-Ethylcarbazole: A Theoretical Study (چکیده)
216 - Theoretical Study on the Sulfur Dioxide Adsorption on the Single-Walled Carbon Nanotube (چکیده)
217 - Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube (چکیده)
218 - Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization (چکیده)
219 - A DFT Study on the Kinetics of the Thermal Decomposition of Formaldehyde Diperoxide (چکیده)
220 - NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory (چکیده)
221 - A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin (چکیده)
222 - 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)
223 - Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents (چکیده)
224 - A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation on the reaction mechanism (چکیده)
225 - QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate (چکیده)
226 - Size-controlled synthesis of SnO2 nanoparticles using reverse microemulsion method (چکیده)
227 - 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)
228 - Complexation of Cd2+, Ni2+, and Ag+ Metal Ions with 4,13Didecyll,7,10,16tetraoxa4,13diazacyclooctadecane in Acetonitrile–Ethylacetate Binary Mixtures1 (چکیده)
229 - Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism (چکیده)
230 - N-Phenyl-1-methyl-6-methylenecyclohexa-2,4- dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study (چکیده)
231 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
232 - Tungsten Oxide Nanocrystals and NOx Sensing Properties (چکیده)
233 - Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid (چکیده)
234 - Theoretical Study on the Structure of theIonic Liquid[MA]+[Gly] (چکیده)
235 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
236 - Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study (چکیده)
237 - Mechanistic double ASF product distribution study of Fischer-Tropsch Synthesis on precipitated iron catalyst (چکیده)
238 - Detailed kinetics of Fischer–Tropsch synthesis on a precipitated iron catalyst (چکیده)
239 - Density of States and Natural Bond Orbital Analysis on the NO Degradationon the Tungsten OxideSurface (چکیده)
240 - Theoretical Study of NO Oxidation on the Nanocrystalline Surface of the Cubic Tungsten Oxide (چکیده)
241 - Aniline Adsorption on the End-capped(6,6) single wallCarbon Nanotube; A Theoretical Study (چکیده)
242 - A theoretical study of the mechanism and kinetics of the thermal decomposition of carbamoyl azide (چکیده)
243 - Computational study on the mechanism of N-phenylimine derivatives’ pyrolysis reaction in the gas phase (چکیده)
244 - Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers (چکیده)
245 - Theoretical Study on the Microsolvation of Alanin at the X3LYP Level (چکیده)
246 - 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)
247 - Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction (چکیده)
248 - 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)
249 - The Second Structure of the Protein Effects on the Histidine Acidity in Glycine Polypeptide Chain, A Quantum Chemistry Study (چکیده)
250 - Gas Phase Pyrolysis Reaction of 1-pyrazoline: A Theoretical Kinetic Study (چکیده)
251 - DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters (چکیده)
252 - HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines (چکیده)
253 - Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline (چکیده)
254 - AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method (چکیده)
255 - A Theoretical Study on the Solvent Effects in pericyclic Reactions Part I: 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide (چکیده)
256 - NBO Analysis of Fe (III)-salen and Fe (III)-salen-like complexes as potent anticancer agents (چکیده)
257 - Quantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides (چکیده)
258 - A Comprehensive Study on the Mechanism of Diallyl Disulfide (All2S2) Thermal Decomposition in the Gas Phase (چکیده)
259 - Effects of Static Magnetic Field on Activity of Immobilized α- amylase on Silica Gel (چکیده)
260 - PKa Calculation of the Positively Charged Amino acids in a Protein Chain, an Assessment of Theoretical Procedure (چکیده)
261 - First-Principles Calculations on the Kinetics and Mechanism of the Retro-Ene Reaction of Diallyl Amine in the Gas Phase (چکیده)
262 - Kinetics and Mechanism of 4-Methyl-1- Pyrazoline Pyrolysis in the Gas Phase, A Computational Study (چکیده)
263 - Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters (چکیده)
264 - The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study (چکیده)
265 - 15th Iranian Chemistry Congress (چکیده)
266 - Reaction Path for C3H5SCH2F Pyrolysis, A Theoretical Study (چکیده)
267 - Experimental Kinetics of 2-Pyridylacetic acid Pyrolysis (چکیده)
268 - A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine (چکیده)
269 - Chemical Wave Studies in the Bromate–Pyrocatechol Beads System (چکیده)
270 - لزوم فناوری نانو و دستاوردهای آن (چکیده)
271 - Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase (چکیده)
272 - A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase (چکیده)
273 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
274 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
275 - Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase (چکیده)
276 - A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase (چکیده)
277 - DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase (چکیده)
278 - Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study (چکیده)
279 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
280 - 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)
281 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
282 - Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study (چکیده)
283 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
284 - Gas phase kinects and mechanism of diallyl sulfide thermal decomposition (چکیده)