نمایش نتایج جستجو برای
کلمات کلیدی: DFT
موارد یافت شده: 331
1 - سنتز، شناسایی، مطالعه نظری و بررسی اثر سمیت سلولی کمپلکس های نیکل II) با لیگاندهای کی لیت شونده ی 3-هیدروکسی‌فلاون، دفریپیرون و مالتول (چکیده)2 - Supramolecular assembly mediated through NH···OX (X = C, N, P) hydrogen bonds and Y···π (Y = Br, π) contacts: Structural/computational studies of the P(O)(NHC(O)C6H4-3-NO2)(NHC6H4-3-Br)2 phosphoric triamide (چکیده)
3 - β-amino alcohols as promising inhibitory candidates against the SARS-CoV-2, A theoretical design based on MD simulation and DFT insights (چکیده)
4 - Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study (چکیده)
5 - Theoretical investigation of cobalt cluster size on adsorption kinetics in Fischer-Tropsch synthesis (چکیده)
6 - Impact of CO hydrogenation diffusion limitation and cluster size on Fischer-Tropsch synthesis mechanism: An integrated experimental and theoretical study (چکیده)
7 - Improvement of Hydrogen Adsorption on the Simultaneously Decorated Graphene Sheet with Titanium and Palladium Atoms (چکیده)
8 - Structure, Tautomeric, and intramolecular hydrogen bond of Difluorobenzoylacetone; IR, UV, NMR, and quantum calculation studies (چکیده)
9 - Theoretical study on the structure, spectroscopic, and current–voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin (چکیده)
10 - Synthesis and structural characterization of nickel(II) coordination complexes with mixed-ligand systems: exploring π−π stacking and hydrogen bonding in supramolecular assemblies (چکیده)
11 - Molecular approach of Au–Stilbene–Au and Au–TCAB–Au molecular optical electronic devices designed for organic light-sensitive circuits (چکیده)
12 - Study of CO and NO Adsorption Energy on Catalytic Converter (چکیده)
13 - Interrelation of crystal morphology and intermolecular contacts in a new thiophosphoramide structure: an energy framework analysis (چکیده)
14 - Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3) (چکیده)
15 - Nonlinear optical properties of 3,3′-biindole 2,2′(1H,1′H)-dione derivatives (چکیده)
16 - Hybrid CFD-ANN approach for evaluation of bio-inspired dolphins dorsal fin turbulators of heat exchanger in turbulent flow (چکیده)
17 - Tautomerism of pyridinylbutane‐1,3‐diones: An NMR and DFT study (چکیده)
18 - Computational studies of chalcogen doped on graphene vs. chalcogen doped on CNT and their role in the catalytic performance of electrochemical CO2 reduction (چکیده)
19 - A combined experimental, Hirshfeld surface analysis, and theoretical study on fac-[tri(azido)(tris(2-pyridyl)amine)iron(III)] (چکیده)
20 - Transition metals doped ZnS nanocluster for carbon monoxide detection: A DFT study (چکیده)
21 - Electronic transport on the two state “ON–OFF” of 1,3,3-trimethylindolino-6′-nitrobenzopyrylospiran as a light-driven molecular optical switch: A first-principle study (چکیده)
22 - New phosphonium bromobismuthate as selective catalytic reagent in the heterocyclization reactions (چکیده)
23 - Easy-axis rotation in ferromagnetic monolayer CrN induced by fluorine and chlorine functionalization (چکیده)
24 - Synthesis, molecular structure, conformational, and intramolecular hydrogen bond strength of ethyl 3-amino-2-butenoate and its N-Me, N-Ph, and N-Bn analogs; An experimental and theoretical study (چکیده)
25 - First-principle study of the current–voltage on the β-diketones with alkyl and methoxy groups at the beta position as molecular switches (چکیده)
26 - Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental (چکیده)
27 - First-principle study on the electronic transport properties of 1,2-bis(2,4-dimethyl-5-phenyl-3-thienyl)perfluorocyclopentene (a diarylethene) as an optical molecular switch (چکیده)
28 - Vibrational spectra, conformation and molecular transport of 5-amino-2,2,6,6-tetramethyl-4-hepten-3-one (چکیده)
29 - Bivalent metal complexes of a novel Schiff base of vitamin B6: green synthesis, characterization, DFT studies, AIM analysis and antibacterial studies (چکیده)
30 - A DFT Study of Hydrogen Adsorption on Metallic Platinum: Associative or Dissociative Adsorption (چکیده)
31 - Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates (چکیده)
32 - Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin (چکیده)
33 - First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives (چکیده)
34 - Biological Activity of Two Anticancer Pt Complexes with a Cyclohexylglycine Ligand against a Colon Cancer Cell Line: Theoretical and Experimental Study (چکیده)
35 - Electrical transport and NDR property on the cis–trans photo-isomerization of (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate as an optical molecular switch; A DFT-NEGF study (چکیده)
36 - Property evaluation of two anticancer candidate platinum complexes with N-Isobutyl glycine ligand against human colon cancer (چکیده)
37 - Characterization of two dimensional ferromagnetic binary and Janus manganese dichalcogenides (چکیده)
38 - The I–V characteristics of methyl 3-oxobutanoate as molecular switch (چکیده)
39 - The effect of electrode materials on I–V characteristics behavior of 2,2,6,6-tetramethyl-3,5-heptanedione (a β-diketone) as molecular switch (چکیده)
40 - Electronic transport behavior of 4,6-bis(4-nitrophenyl)-2-phenyl-3,5-diaza-bicyclo[3.1.0]hex-2-ene (a bicyclic aziridine) as optical molecular switch: a first-principles approach (چکیده)
41 - Metal-ligand bond strength in symmetric of Copper (II) β-diketone complexes by UV and TD-DFT approaches (چکیده)
42 - Validation of potential energy distribution by VEDA in vibrational assignment some of Copper (II) complexes with β-diketone ligands (چکیده)
43 - Computational design of molecularly imprinted polypyrrole biosensor for urea detection: A density functional theory study (چکیده)
44 - NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study (چکیده)
45 - Insight into the computational modeling and reaction mechanism of the catalytic cycle of benzyl-dichalcogenide compounds in capture and release of carbon dioxide (چکیده)
46 - Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations (چکیده)
47 - Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration (چکیده)
48 - First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery (چکیده)
49 - Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach (چکیده)
50 - Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study (چکیده)
51 - Isomerism, molecular structure, and vibrational assignment of tris(triflouroacetylacetonato)iron(III): An experimental and theoretical study (چکیده)
52 - Two-Dimensional Chromium Bismuthate: A Room-Temperature Ising Ferromagnet with Tunable Magneto-Optical Response (چکیده)
53 - Molecular structure, hydrogen bond strength, and infrared Fourier transform vibrational assignment of 2,6-dimethylheptane-3,5-dione (چکیده)
54 - Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach (چکیده)
55 - Synthesis, characterization, third-order non-linear optical properties and DFT studies of novel SUBO bridged ball-type metallophthalocyanines (چکیده)
56 - An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5- bis(2-pyridyl)-1,2,4-triazole): insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies (چکیده)
57 - Isomerism, conformation, and structure of Bis(4,4-dimethyl-1-phenylpentane-1,3-dionato)copper(II); A theoretical and spectroscopy approach (چکیده)
58 - Revisiting the Optical Dispersion of Aluminum‐Doped Zinc Oxide: New Perspectives for Plasmonics and Metamaterials (چکیده)
59 - 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)
60 - Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide (چکیده)
61 - Terpyridine-metal complexes: Effects of different substituents on their physico-chemical properties and DFT studies (چکیده)
62 - Electronic transport properties of 2-nIiitro-4-(6-(4-nitrophenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-en-2-yl)phenol: A light-driven molecular switch (چکیده)
63 - Experimental and simulation study of the effect of surface functional groups decoration on CH4 and H2 storage capacity of microporous carbons (چکیده)
64 - Step Forward to Stronger Neutral Organic Superbases: Fused Troponimines (چکیده)
65 - Two-dimensional chromium pnictides CrX (X=P,As,Sb) : Half-metallic ferromagnets with high Curie temperature (چکیده)
66 - First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer (چکیده)
67 - Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study (چکیده)
68 - Effect of micelles and reverse micelles on nonlinear optical properties of potassium dichromate and Staphylococcus aureus treatment (چکیده)
69 - موتیف های سوپرامولکولی شناخته شده در یک سری از ترکیبهای افزایشی اسید-باز بر پایه پیریدین-N-اکسید-2،5-دیکربوکسیلیک اسید و بازهای آلی: برهمکنش های هیدروژنی درون و بین مولکولی (چکیده)
70 - Crystal and molecular structure of [Ni(2-H2NC(=O)C5H4N)2(H2O)2][Ni(2,6-(O2C)2C5H3N)2]·4.67H2O; DFT studies on hydrogen bonding energies in the crystal (چکیده)
71 - Synthesis, structure, tautomerism, intramolecular hydrogen bond, and vibrational assignment of 3-nitroso-2,4-pentanedione: A theoretical and experimental approach (چکیده)
72 - Conformations, molecular structure, and N–H⋯O hydrogen bond strength in 4-Alkylamino-3-penten-2-ones (چکیده)
73 - Recurrent Supramolecular Motifs in a Series of Acid–Base Adducts Based on Pyridine-2,5-Dicarboxylic Acid N-Oxide and Organic Bases: Inter- and Intramolecular Hydrogen Bonding (چکیده)
74 - Optical Properties of Au-Doped Titanium Nitride Nanostructures: a Connection Between Density Functional Theory and Finite-Difference Time-Domain Method (چکیده)
75 - H5BW12O40-Catalyzed syntheses of 1,4-dihydropyridines and polyhydroquinolines via Hantzsch reaction: Joint experimental and computational studies (چکیده)
76 - مطالعه نظری و تجربی تاتومری مشتقات هالوژنه پارا تری فلوئوروبنزوئیل استون به کمک نظریه تابعی - چگالی و طیف سنجی ارتعاشی (چکیده)
77 - Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II) (چکیده)
78 - Crystal structure, characterization, Hirshfeld surface analysis and DFT studies of two [propane 3-bromo-1-(triphenyl phosphonium)] cations containing bromide (I) and tribromide (II) anions: The anion (II) as a new brominating agent for unsaturated compounds (چکیده)
79 - Theoretical and empirical investigation on Ni-based catalyst structures for olefin polymerization (چکیده)
80 - The theoretical conceptual investigation of intramolecular hydrogen bond strength in the O-H…O=C systems (چکیده)
81 - Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations (چکیده)
82 - An inorganic–organic hybrid supramolecular framework based on the γ-[Mo8O26]4− cluster and cobalt complex of aspartic acid: X-ray structure and DFT study (چکیده)
83 - Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling (چکیده)
84 - Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach (چکیده)
85 - Synergistic effect of a crystal modifier and screw dislocation step defects on the formation mechanism of nickel micro-nanocone (چکیده)
86 - Influence of As-Formed Metal-Oxide in Non-Activated Water-Unstable Organometallic Framework Pores as Hydrolysis Delay Agent: Interplay Between Experiments and DFT Modeling (چکیده)
87 - Spin transport properties of Fe, Co and Ni doped hydrogenated zigzag silicene nanoribbons: Negative di ff erential resistance and spin fi ltering e ff ect (چکیده)
88 - Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates (چکیده)
89 - Fe(III), Cu(II) and U(VI) binuclear complexes with a new isothiosemicarbazone ligand: Syntheses, characterization, crystal structures, thermal behavior and theoretical investigations (چکیده)
90 - A theoretical and experimental study of six novel new complexes of alkyl substituted isothiosemicarbazone (چکیده)
91 - Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations (چکیده)
92 - Electron-hole transfer in the dye-based solar cells: A computational study on indoloquinoxaline and triphenylamine derivatives (چکیده)
93 - DFT studies on the structure and intramolecular hydrogen bond strength in 1, 2-dibenzoylcyclopentadiene (چکیده)
94 - 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)
95 - Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4-: a synthetic, structural and computational investigation (چکیده)
96 - Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent (چکیده)
97 - Electronic and optical properties of boron phosphide/blue phosphorus heterostructures (چکیده)
98 - DFT-NEGF simulation of graphene-graphdiyne-graphene resonant tunneling transistor (چکیده)
99 - Accurate DFT studies on crystalline network formation of a new Co(II) complex bearing 8−aminoquinoline (چکیده)
100 - Mixed ligand complexes of cadmium(II) and copper(II) dithiocarbazate: Synthesis, spectral characterization, X-ray crystal structure (چکیده)
101 - Time-dependent DFT study on the photovoltaic properties of the inorganic perovskite-based solar cells (چکیده)
102 - electronic and phononic modulation of mos2 under biaxial strain (چکیده)
103 - Vibrational spectra, normal coordinate analysis, and hydrogen bond investigation of pyridinium perchlorate (چکیده)
104 - Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study) (چکیده)
105 - Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A 6 Theoretical Study on the [M(DFX)2]3- Nanostructures (چکیده)
106 - تاتومری و قدرت پیوند هیدروژنی درون مولکولی پارا کلر بنزوئیل استون بوسیله محاسبات کوانتومی - و نتایج طیف سنجی (چکیده)
107 - Hybrid Cyclic Nanopeptides as Ion Sensors, Molecular Approach (چکیده)
108 - Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones (چکیده)
109 - Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1- phenyl-1,3-butanedione; Experimental and theoretical studies (چکیده)
110 - Vibrational assignment and the effect of -methyl and ethyl substitutions on the Cu-O strength in bis-(3-alkylpentane-2,4-dionato)copper(II); An experimental and DFT study (چکیده)
111 - A combined experimental and theoretical investigation of the Al-Melamine reactive milling system: A mechanistic study towards AlN-based ceramics (چکیده)
112 - مطالعه نظری قابلیت استفاده از نانولوله گرافدین در باتری های یون لیتیومی (چکیده)
113 - مطالعه نظری اثر آلایش نانولوله های فسفرین آبی با اتم لیتیوم به منظور استفاده در نسل جدید باتری ها (چکیده)
114 - Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study (چکیده)
115 - Intramolecular hydrogen bond strength in three stable conformers of 2-(((1-phenylethyl) imino) methyl)phenol and itshalogen substitutions, as a Schiff base with chiral carbon; A theoretical study (چکیده)
116 - Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study (چکیده)
117 - Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates (چکیده)
118 - Crystal growth and intramolecular hydrogen bond effects on activity of a novel Schiff base ligand: An experimental and theoretical approach (چکیده)
119 - The First C(O) NHP (O)- based Phosphoric Triamide Structure With an N–H ••• π Hydrogen Bonding: A Combination of X-ray Crystallography And Theoretical Study to Evaluate The Strength of Hydrogen Bonds (چکیده)
120 - Synthesis and Application Of Fluorinated a- Diimine Nickel Catalyst For Ethylene Polymerization: Deactivation Mechanism (چکیده)
121 - A novel tubular hydrogen-bond pattern in a new diazaphosphole oxide: a combination of X-ray crystallography and theoretical study of hydrogen bonds (چکیده)
122 - Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate (چکیده)
123 - The roles of H- bonding, π- stacking, and antiparallel CO ⋯ CO interactions in the formation of a new Gd (III) coordination polymer based on pyridine-2,6- dicarboxylic acid (چکیده)
124 - A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑ Amino Acid Anion and N7,N9‑ Dimethyladeninium Cation (چکیده)
125 - Mechanisms for the effects of fluorine and a- diimine backbone structure on the catalyst behavior and catalyst deactivation in ethylene polymerization by Ni catalysts (چکیده)
126 - Structure and geometry of Tetrakis(thiourea) platinum(II) and its guanine substituted complexes, Anticancer compounds (چکیده)
127 - Conformational stability, and intramolecular hydrogen bonding of Ribose; A DFT calculations (چکیده)
128 - The Cu-O strength of Copper (II) X-benzoylacetonate, X=Cland F; by DFT calculations (چکیده)
129 - Conformational Analysis and Intramolecular Hydrogen Bonding in 4-Butylmino-3-Penten-2-One (چکیده)
130 - Structure and hydrogen bond strength of the enol form of Furoylacethylacetone (چکیده)
131 - The effect of different Substitutions on the equilibrium constant of 1-Phenyl-1,3- butanedione (چکیده)
132 - Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study (چکیده)
133 - The supramolecular effect of aromaticity on the crystal packing of furan/thiophene carboxamide compounds (چکیده)
134 - Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study (چکیده)
135 - Synthesis, spectral characterization, DFT calculations, antimicrobial activity and molecular docking of 4-bromo-2-((2-hydroxy-5- methylphenylimino)methyl)phenol and its V(V) complex (چکیده)
136 - Synthesis and Density Functional Theory Study of [1,2,3]Triazolo[4,5-d][1,2,4] Triazolo[4,3-a]Pyrimidine Derivatives: A Novel Heterocyclic System (چکیده)
137 - Synthesis, Characterisation, and in Vitro Antibacterial Evaluation of a New Class of 2-substituted-4-methyl-7,8-dihydro-5H-pyrimido[4,5-d]thiazolo[3,2-a] Pyrimidines (چکیده)
138 - 2-Prenylated m -Dimethoxybenzenes as Potent Inhibitors of 15-Lipoxygenase: Inhibitory Mechanis m and SAR studies (چکیده)
139 - Mechanism of 1,3‑ dipolar cycloaddition reactions of indan‑ 1‑ one enamines with aryl nitrile oxide: a DFT analysis (چکیده)
140 - A theoretical study of intramolecular H‒ bonding and metal‒ ligand interactions in some complexes with bicyclic guanidine ligands (چکیده)
141 - An adaptive recursive discrete fourier transform technique for the reference current generation of single-phase shunt active power filters (چکیده)
142 - Dioxidomolybdenum(VI) complexes of allyl N'-2-hydroxy-3-metho xybenzylidenecarbamohydrazonothioate: synthesis, spectral, and theoretical investigations (چکیده)
143 - Preparation, X-ray structure, spectral analysis, DFT calculation and thermal study on palladium(II) coordination compound with Schiff base derived from S-allyldithiocarbazate (چکیده)
144 - Size Dependence Adsorption of Hydrogen on Cobalt Clusters: A DFT Study (چکیده)
145 - Crystal Structure (X-ray) and Solid State Computational (DFT/Hirshfeld Surface) Study for Probing the New Efficient and Recyclable Oxidant of 1,2-Ethandiylbis(triphenylphosphonium) Peroxodisulfate Dihydrate (چکیده)
146 - Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: ADFT approach (چکیده)
147 - Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate (چکیده)
148 - A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase (چکیده)
149 - Synthesis, characterization, crystal structure determination and computational study of a new Cu(II) complex of bis [2-{(E)-[2- chloroethyl)imino]methyl}phenolato)] copper(II) Schiff base complex (چکیده)
150 - 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)
151 - PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES (چکیده)
152 - Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations (چکیده)
153 - Theoretical investigation of 1,3-Di(n-pyridyl)-1,3-propanediones (چکیده)
154 - Tautomeric stability, molecular structure, NBO, electronic and NMR analyses of salicylideneimino-ethylimino-pentan-2-one (چکیده)
155 - Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations (چکیده)
156 - Homosynthon Robustness in the Stabilization of New 1D Polymeric Mercury(II) Complex With Anthranilic Acid Ligand and Generation of 3D Supramolecular Network: Experimental and DFT Studies (چکیده)
157 - Electrical Investigation of Armchair Graphene-Graphdiyne-Graphene Nanoribbons Heterojunctions (چکیده)
158 - INTRAMOLECULAR-PROTON TRANSFER, EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3,3-DIHYDROXY-4,4-[4,4-DIPHENYLMETHANEBIS (NITRILOMETHYLIDYNE)]-BIS-PHENOL (چکیده)
159 - Theoretical study of the adsorption of carbon dioxide on nanostructured nickel catalysts (چکیده)
160 - Theoritical study of the adsorption of carbon dioxide on nanostructured nickel catalysts (چکیده)
161 - Effect of Particle Size on the Adsorption of carbon monoxide on Cobalt: A Density-Functional Theory Study (چکیده)
162 - Carbon monoxide adsorption on cubic cobalt surface:A DFT study (چکیده)
163 - Synthesis and Characterization of a Cobalt (II) Complex with N, N/, N// -Tris ( 2-pyrimidinyl) Dimethylentriamine (چکیده)
164 - Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salt: Solid state and DFT insights (چکیده)
165 - Tautomerization in the some of α-bromo-β-Diketones (چکیده)
166 - بررسی خواص ترابردی نانوریبون های دسته صندلی گرافدین (چکیده)
167 - Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism (چکیده)
168 - A quantum chemistry study on the performance of porphyrin-based solar cell sensitisers; Zinc and anchor group position effects (چکیده)
169 - Mechanism and regioselectivity of 1,3-dipolar cycloaddition reactions of bicyclic monoterpenes with aryl and heteroaryl nitrile oxides: a DFT study (چکیده)
170 - Configurational study of amino-functionalized silica surfaces: A Density Functional Theory modeling (چکیده)
171 - The effect of bromination and media on the hydrogen bond strength of pyridinium perchlorate (چکیده)
172 - Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy (چکیده)
173 - Theoretical and spectroscopic study on intramolecular hydrogen bonding of 4- amino-3-penten-2-one derivatives (چکیده)
174 - Synthesis, spectroscopic investigations and computational study of monomeric and dimeric structures of 2-methyl-4-quinolinol (چکیده)
175 - (2-Aminopyrimidine- κ N 1 )aqua(pyridine-2,6-dicarboxylato- κ 3 O 2 , N,O 6 )copper(II): X-ray and DFT calculated structure (چکیده)
176 - On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15-Lipoxygenase Inhibitors Based on Eugenol Derivatives (چکیده)
177 - Configurational study of amino-functionalized silica surfaces: A density functional theory modeling (چکیده)
178 - Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study (چکیده)
179 - A new copper(II) Schiff base complex containing asymmetrical tetradentate N2O2 Schiff base ligand: Synthesis, characterization, crystal structure and DFT study (چکیده)
180 - Effect of Particle Size on the Adsorption of hydrogen atoms on Cobalt: A Density-Functional Theory Study (چکیده)
181 - Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2- hydroxybenzylideneamino)phenyl)ethanone (چکیده)
182 - بررسی برخی از روشهای دستیابی به توزیع اندازه حفرات جامدات متخلخل وتعیین روش مناسب برای چهار جاذب پرکاربرد صنعتی (چکیده)
183 - Spin-dependent transport properties of an armchair boron-phosphide nanoribbon embedded between two graphene nanoribbon electrodes (چکیده)
184 - Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes (چکیده)
185 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
186 - Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study (چکیده)
187 - A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline (چکیده)
188 - Adsorption of CCl4 on Armchair Single-Walled Carbon Nanotubes and Graphene Sheet (چکیده)
189 - Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II) (چکیده)
190 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
191 - Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase (چکیده)
192 - N-bromosuccinimide (NBS)-promoted, threecomponent synthesis of a,b-unsaturated isoxazol-5(4H)- ones, and spectroscopic investigation and computational study of 3-methyl-4-(thiophen-2-ylmethylene)isoxazol- 5(4H)-one (چکیده)
193 - A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid (چکیده)
194 - A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol (چکیده)
195 - Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation (چکیده)
196 - Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization (چکیده)
197 - A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin (چکیده)
198 - Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of p–p interactions and hexameric water clusters (چکیده)
199 - Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models (چکیده)
200 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
201 - Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study (چکیده)
202 - 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)
203 - A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation on the reaction mechanism (چکیده)
204 - Vibrational assignment of calcium acetylacetonate (چکیده)
205 - Square planar nickel(II) complexes derived from 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone: Preparation, characterization and structural studies (چکیده)
206 - Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network (چکیده)
207 - Very strong intramolecular hydrogen bonding of 1,2-dithenoylcyclopentadiene; DFT and spectroscopic studies (چکیده)
208 - A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO2(110) surface nano-cluster (چکیده)
209 - بررسی اثر جذب هیدروژن بر خواص ساختاری، ترمودینامیکی و مغناطیسی ترکیب 2ZrFe (چکیده)
210 - Synthesis, characterization, crystal structure determination, computational study, and thermal decomposition into NiO nano-particles of a new NiIIL2 Schiff base complex (L = 2-{(E)-[2-chloroethyl)imino]methylphenolate) (چکیده)
211 - An integrated experimental and theoretical investigation of the structural and spectroscopic properties of two nickel(II) isothiosemicarbazone complexes (چکیده)
212 - New Oxo Centered Basic p-Chlorobenzoate Bridging Heterotrinuclear Complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray Crystal Structure, and Theoretical DFT Study (چکیده)
213 - Synthesis, characterization and intramolecular proton transfer of 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol (چکیده)
214 - A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations (چکیده)
215 - Structural, potential surface and vibrational spectroscopy studies of hypophosphorous acid in the gas and liquid phases. A theoretical study (چکیده)
216 - The effect of phenyl groups on the electronic properties and stability of tetracene molecule (چکیده)
217 - Experimental and theoretical characterization of N,N′-bis(2,4- dihydroxybenzylidene)-1,2-diaminobenzene schiff base and its Cu(II) complex (چکیده)
218 - Synthesis, Structural Characterization and Theoretical studies of a Mixed Ligand Copper Coordination Compound Incorporating Dipicolinate (چکیده)
219 - DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand (چکیده)
220 - Structure of bis(3-amino-1-phenyl-2-buten-1-onato) copper(II) and prediction of its formation constant (چکیده)
221 - 3,3′dihydroxy-4,4′-[1,2-cyclohexanediyl-bis(nitrilomethylidyne)]-bis-phenol schiff-base and its Mn(II) complex: Synthesis, experimental, and theoretical characterization (چکیده)
222 - The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study. (چکیده)
223 - Conformational analysis and intramolecular hydrogen bond strength of methyl 3-aminocrotonate (چکیده)
224 - Effect of t-butyl substitutions in β position on the enol-keto equilibrium and intramolecular hydrogen bond strength of β-dicarbonyl: A vibrational spectroscopy and DFT study (چکیده)
225 - The structure study of 1,3-diaryl-3H-benzo[f]chromenes (چکیده)
226 - Structure And Vibrational Analysis Of Ethyl 3-Amino-2-Butenoate (چکیده)
227 - Metal-Ligand Bond Vibrations In Alkaline Earth Metal Acetylacetonates (چکیده)
228 - Structure and vibrational assignment of bis(benzoylacetone)copper(II) (چکیده)
229 - Structure of 2,4,5-triphenyl-1H-Imidazole and the substitution effect of F, Cl, and OH groups in para position of 2-Ph ring; A DFT study (چکیده)
230 - Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism (چکیده)
231 - Syntheses, structures, properties and DFT study of hybrid inorganic – organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates (چکیده)
232 - A facile one-pot synthesis of functionalized fused benzochromene derivatives via intramolecular Wittig reactions (چکیده)
233 - N-Phenyl-1-methyl-6-methylenecyclohexa-2,4- dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study (چکیده)
234 - Structure and vibrational assignment of bis(benzoylacetonato)copper(II) (چکیده)
235 - Structure and isomeric studies of 1,3-diaryl-H-benzo[f]chromene, catalyst effect or thermodynamic stability? An ab initio study (چکیده)
236 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
237 - Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid (چکیده)
238 - Theoretical Study on the Structure of theIonic Liquid[MA]+[Gly] (چکیده)
239 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
240 - Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study (چکیده)
241 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
242 - Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach (چکیده)
243 - Aniline Adsorption on the End-capped(6,6) single wallCarbon Nanotube; A Theoretical Study (چکیده)
244 - New 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its mixed-ligand Cu(II) complex with imidazole: synthesis, characterization and DFT calculation (چکیده)
245 - Ab initio study of ion replacement in Spinach plastocyanin protein (چکیده)
246 - Theoretical Study on the Microsolvation of Alanin at the X3LYP Level (چکیده)
247 - 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)
248 - X-ray structure and theoretical studies on a palladium(II) Schiff base complex (چکیده)
249 - Synthesis, spectral, DFT and X-ray study of a cis-MoO2 complex with a new isothiosemicarbazone ligand (چکیده)
250 - Ring to open-chain transformation induced by selective metal coordination in a new dithiocarbazate ligand (چکیده)
251 - اثر جانشینی Cu بر ساختار بلوری و الکترونی آلیاژهیدریدی LaNi5 (چکیده)
252 - N,N′-dipyridoxyl(ethylenediamine) schiff-base ligand and its square-pyramidal copper(II) complex: Synthesis, experimental and theoretical characterization (چکیده)
253 - Synthesis, spectroscopy, DFT and crystal structure investigations of 3-methoxy-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its Ni(II) and Mo(VI) complexes (چکیده)
254 - First example of a 1:1 vanadium(IV)-citrate complex featuring the 2,2\\\'-bipyridine co-ligand: Synthesis, X-ray crystal structure and DFT calculations (چکیده)
255 - The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation (چکیده)
256 - Structure and vibrational analysis of methyl 3-amino-2-butenoate (چکیده)
257 - Synthesis, experimental and theoretical investigations of Zn1xCuxO nanopowders (چکیده)
258 - Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies (چکیده)
259 - 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)
260 - Spin Transport in Au/n-acene/Au Junction (چکیده)
261 - Synthesis, spectroscopy, X-ray crystal structure, and DFT studies on a platinum(II) Schiff-base complex (چکیده)
262 - Comprehensive studies of non-covalent interactions within four new Cu(II) supramolecules (چکیده)
263 - Computational study of the intramolecular proton transfer reactions of dipicolinic acid (pyridine-2,6-dicarboxylic acid) and its dimers (چکیده)
264 - Density functional theory study of dipicolinic acid intramolecular hydrogen bonding (چکیده)
265 - Trimerization of sulfur trioxide: a density functional theory study (چکیده)
266 - Dimerization of dipicolinic acid in the gas phase: A DFT study (چکیده)
267 - Neutral vs. zwitterionic form of dipicolinic acid: A DFT study (چکیده)
268 - Hydrogen bonding investigation in 1-ethyl-3-methylimidazolium based ionic liquids from density functional theory and atoms-in-molecules methods (چکیده)
269 - Elucidation of chemo- and regioselectivity in the alkylation of 6-methyl uracil using GIAO/ 13C NMR (چکیده)
270 - Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline (چکیده)
271 - AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method (چکیده)
272 - Quantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides (چکیده)
273 - Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II) (چکیده)
274 - Activation of Ziegler-Natta catalyst by organohalide promoters: A combined experimental and density functional theory study (چکیده)
275 - Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters (چکیده)
276 - N,N'-dipyridoxyl Schiff bases: Synthesis, experimental and theoretical characterization (چکیده)
277 - Conformational analysis, structure and vibrational assignment of hexafluoroacetone. A density functional theory study (چکیده)
278 - Conformation analysis, tautomerism, and vibrational assignment of 1- amino-2-keto-6-cyclohexene (چکیده)
279 - Structure and vibrational assignment of cobalt(III) formylacetylacetonate (چکیده)
280 - Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study (چکیده)
281 - DFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II) (چکیده)
282 - Structure and conformation of lidocaine and Prilocaine. A DFT study (چکیده)
283 - Theoretical Molecular Structures and Vibrational Analysis of Monohalogenated Thiophenols (چکیده)
284 - Fourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study (چکیده)
285 - Supramolecular Structure of Calcium(II) Based on Chelidamic Acid An Agreement Between Theoretical and Experimental Studies: (چکیده)
286 - Syntheses, crystal, molecular structures, and solution studiesof Cu(II), Co(II), and Zn(II) coordination compounds containing pyridine-2,6-dicarboxylic acid and 1,4-pyrazine-2,3-dicarboxylic acid: comparative computational studies of Cu(II) and Zn(II) complexes (چکیده)
287 - A theoretical study of RNA base pairs: Conformational and kinetic study of Uracil (چکیده)
288 - Influence of Hydrophobic amino acid side groups on the acidity of aromatic imidazole ring of Histidine: A theoretical study (چکیده)
289 - A Brief Review on Structural Concepts of Novel Supramolecular Proton Transfer Compounds and Their Metal Complexes Part(II) (چکیده)
290 - The effect of magnetic impurity on the electronical and optical properties of corundum (چکیده)
291 - 15th Iranian Chemistry Congress (چکیده)
292 - Moving up and down the Titanium Oxidation State in Ziegler−Natta Catalysis (چکیده)
293 - Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic–inorganic hybrid material (چکیده)
294 - S-allyl-3-(2-pyridyl-methylene)dithiocarbazate ligand and its manganese(II), cobalt(III) and nickel(II) complexes (چکیده)
295 - Hydrothermal synthesis, experimental and theoretical characterization of a novelcocrystal compound in the 2:1 stoichiometric ratio containing 6-methyluraciland dipicolinic acid (چکیده)
296 - Synthesis, experimental and theoretical characterization of N,N′-dipyridoxyl (1,4-butanediamine) Schiff-base ligand and its Cu(II) complex (چکیده)
297 - A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine (چکیده)
298 - Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase (چکیده)
299 - A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase (چکیده)
300 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
301 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
302 - Reactivity and mechanism of bromide oxidation by vanadium bromoperoxidase functional model complexes: A DFT study (چکیده)
303 - DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase (چکیده)
304 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
305 - 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)
306 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
307 - A new supramolecular compound of chrome(III): Synthesis, spectroscopic characterization, X-ray crystal structure, DFT, and solution studies (چکیده)
308 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
309 - Optical absorption and electron energy loss spectra of single-walled carbon nanotubes (چکیده)
310 - Ab initio calculations of opticaspectra of a chiral (4,1) carbon nanotubel (چکیده)
311 - Synthesis, X-Ray characterization and molecular structure of a novel supramolecular compound of antimony(III); Theoretical investigation on molecular and electronic properties based on the ab initio HF and various DFT methods (چکیده)
312 - Optical properties of spinel MgAl2O4 oxide (چکیده)
313 - Green Synthesis of a Novel Functionalized Tetrahydro-1,4-thiazepine and Computational Studies of Its Tautomeric Structures (چکیده)
314 - Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study (چکیده)
315 - Ab initio study of intramolecular hetero-Diels-Alder reaction of ABT-773 (چکیده)
316 - بررسی اثر فشار بر روی خصوصیات اپتیکی فاز Post-Perovskite و Perovskite بلور3 MgSiO (چکیده)
317 - محاسبه ساختار الکترونی و تابع دی الکتریک نانولوله کربنی دسته صندلی 8 و 8 (چکیده)
318 - Ab-initio study of optical absorbtion and electronic energy loss spectra of SWCNTs (چکیده)
319 - DFT investigation of bromide oxidation mechanism by [V(5+)O(O2)Hheida]. Determination of reactive, transition state and product compounds (چکیده)
320 - H-Transfer steps of the Wacker process: A DFT study (چکیده)
321 - Structural, electronic and optical properties of lead zirconate (چکیده)
322 - Structure and vibrational assignment of beryllium acetylacetonate (چکیده)
323 - Synthesis, experimental and theoretical characterization of tetra dentate N,N -dipyridoxyl (1,3-propylenediamine) salen ligand and its Co(III) complex (چکیده)
324 - Clinical and Ultrasonographic Findings of Collagenase induced tendinitis in the horse (چکیده)
325 - Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex (چکیده)
326 - Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III),[Al-III(OH)(6)Mo6O18](3-) (چکیده)
327 - Theoretical studies on the geometry, vibrational frequencies and electronic properties of [X(OH)(6)Mo6O18](4-/3-) (X = Fe-II/Co-III) Anderson-type anions (چکیده)
328 - Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic (چکیده)
329 - Fourier Transform Infrared and Raman Spectra, Vibrational Assignment and Density Functional Theory Calculations of Naphthazarin (چکیده)
330 - vibrational assignment of aluminum(III) tris - acetylacetone (چکیده)
331 - vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one (چکیده)
