Keywords: واکنش شیمیایی; Ezetimibe; DFT study; Hydrogen bonding; Vibrational analysis; Chemical reactivity;
مقالات ISI واکنش شیمیایی (ترجمه نشده)
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Keywords: واکنش شیمیایی; Kerogen; Molecular model; Dynamics simulation; Chemical reactivity;
Keywords: واکنش شیمیایی; α-unsaturated enones; Chemical reactivity; Kinetics; Thermodynamics; Mass spectrometry; Quantum chemistry;
Keywords: واکنش شیمیایی; Lithium garnet; Li7La3Zr2O12 (LLZO); Chemical stability; Interfacial resistance; Li cycling; Chemical reactivity;
Keywords: واکنش شیمیایی; FLPs; Chemical reactivity; Conceptual DFT; Reactivity descriptors;
Keywords: واکنش شیمیایی; Acidity; Proton affinities; Chemical reactivity; 5-Nitrofurans; Chagas disease; Trypanosoma cruzi;
Keywords: واکنش شیمیایی; Raw phosphate; Thermal treatment; Calcinations; Chemical reactivity; Fertilizers;
Keywords: واکنش شیمیایی; volcanic ash; ash surface; chemical reactivity; eruption plume;
Keywords: واکنش شیمیایی; 4-Amino-1,2,4-triazole; Chemical reactivity; Hemiaminals; Schiff bases; X-ray structures; DFT;
Keywords: واکنش شیمیایی; Phenothiazines; Chemical reactivity; Protein binding; Biological activities;
Keywords: واکنش شیمیایی; Anti-inflammatory peptides; Asparagine amino acid; Chemical reactivity; Conformational stability; M06-2X study;
Keywords: واکنش شیمیایی; VOCs; Chemical reactivity; Ozone formation; Emission inventory;
Keywords: واکنش شیمیایی; Volatile organic compounds (VOCs); Source profiles; BTEX ratios; Chemical reactivity;
Keywords: واکنش شیمیایی; Bacterial cellulose; Wound treatment; Functionalization; Chemical reactivity; Biocompatibility; Antimicrobial activity; Water holding capacity;
Keywords: واکنش شیمیایی; Copper complexes; Absorption wavelength; Anchoring groups; Dye-sensitized solar cells; Chemical reactivity
Keywords: واکنش شیمیایی; Pyrrole precursor; Spectral analysis; Structural elucidation; Chemical reactivity; Hydrogen bonding; Quantum chemical calculation
Keywords: واکنش شیمیایی; Bottom-up nanofabrication; Molecular programming; Chemical reactivity; Photodeposition; Photocatalysis; Surface functionalization; Quantum dot valence
Keywords: واکنش شیمیایی; Lithium sulfur batteries; Electrolyte; Carbonate; Polysulfide; Chemical reactivity;
Keywords: واکنش شیمیایی; Lewis acid-base adducts; Fukui function; Chemical reactivity; Imaginary harmonic frequencies;
Keywords: واکنش شیمیایی; Temozolomide isomers; Reaction energy; Thermodynamic properties; Rate constants; Proton affinity; Chemical reactivity
Structural reactivity analyses of a neoflavonoid 4-methoxydalbergione using vibrational spectroscopy and quantum chemical calculations
Keywords: واکنش شیمیایی; 4-Methoxydalbergione; FT-IR; FT-Raman; Natural bond orbital; Chemical reactivity; Molecular docking;
Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods
Keywords: واکنش شیمیایی; CycloParaPhenylenes; SWCNT; Chemical reactivity; Thermochemical kinetics; Density functionals;
Investigation of chemical reactivity of 2-alkoxy-1,4-naphthoquinones and their anticancer activity
Keywords: واکنش شیمیایی; 2-Alkoxy-5-hydroxy-1,4-naphthoquinone; Anticancer activity; Chemical reactivity;
The binding of calcium ion with different groups of superplasticizers studied by three DFT methods, B3LYP, M06-2X and M06
Keywords: واکنش شیمیایی; DFT; Calcium ion; Binding energy; Chemical reactivity; Electrophilic attack;
Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach
Keywords: واکنش شیمیایی; 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one; UV-Visible absorption spectra; IR and Raman spectra; Density functional theory; Chemical reactivity; Nonlinear optical properties;
Structural, electronic, vibrational, optical and thermodynamic properties of 3-Oxo-3-p-tolylpropylphosphonic acid and 4-Oxo-4-p-tolyl-butyric acid: Density functional theory study
Keywords: واکنش شیمیایی; Phosphonic acid; Carboxylic acid; DFT; HOMO-LUMO gap; Chemical reactivity; Thermodynamic properties;
Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin
Keywords: واکنش شیمیایی; Melanoidins; Blue-M1; Conceptual DFT; Chemical reactivity; Dual descriptor; Parr function; Maximum absorption wavelength;
Spectroscopic and molecular structure (monomeric and dimeric model) investigation of Febuxostat: A combined experimental and theoretical study
Keywords: واکنش شیمیایی; Febuxostat; Polymorphism; FT-IR; FT-Raman; DFT; Chemical reactivity; Molecular docking;
Low temperature matrix synthesis by activated nitridation of a TiSi2 powder
Keywords: واکنش شیمیایی; Nitridation; Chemical reactivity; Ceramic matrix composites (CMC); Matrix;
Reaction mechanism in solid BaCe0.9Y0.1O3 - liquid BaWO4 system
Keywords: واکنش شیمیایی; Chemical reactivity; Diffusion; Ceramic protonic conductor; Barium tungstate; Barium cerate;
Study of molecular structure, chemical reactivity and first hyperpolarizability of a newly synthesized N-(4-oxo-2-phenylquinazolin-3(4H)-yl)-1H-indole-2-carboxamide using spectral analysis
Keywords: واکنش شیمیایی; Quinazolinone; MESP; NLO analysis; Chemical reactivity; First hyperpolarizability;
Effect of kaolin chemical reactivity on the formation of ZSM-5 and its physicochemical properties
Keywords: واکنش شیمیایی; Kaolin; ZSM-5; Chemical reactivity; Synthesis; Crystallisation kinetics;
Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach
Keywords: واکنش شیمیایی; Ampicillin; DFT methods; NBO analysis; Hydrogen bonding; Chemical reactivity; Spectral analysis;
Bi atoms mobility-driven circular domains at the Bi/InAs(111) interface
Keywords: واکنش شیمیایی; Indium arsenide; Bismuth; Chemical reactivity; Circular pattern morphology; PEEM; ARPES;
Multinuclear NMR analysis of the antitubercular drug ethionamide
Keywords: واکنش شیمیایی; Chemical reactivity; Ethionamide; 15N NMR; 33S NMR; Thioamide; Tuberculosis;
Pressure relief sizing of reactive system using DIERS simplified methods and dynamic simulation method
Keywords: واکنش شیمیایی; Pressure relief system design; Reactive vent sizing; Chemical reactivity; Adiabatic calorimetry; Safe process design; Dicumyl peroxide;
Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers
Keywords: واکنش شیمیایی; Azo-Schiff base; Structure; Computational study; M062X method; Solvent effect; Chemical reactivity
Study of the molecular structure and chemical reactivity of pinocembrin by DFT calculations
Keywords: واکنش شیمیایی; Pinocembrin; DFT methods; Molecular structure; Chemical reactivity;
Chemical reactivity of hot-pressed Si3N4-ZrB2 ceramics at 1500-1700 °C
Keywords: واکنش شیمیایی; Si3N4-ZrB2 ceramics; Hot pressing; Chemical reactivity; Thermodynamic analysis; Microstructure;
A quantum chemical study of the reactivity of acetaminophen (paracetamol) toxic metabolite N-acetyl-p-benzoquinone imine with deoxyguanosine and glutathione
Keywords: واکنش شیمیایی; Acetaminophen; Quinone imine metabolite; Glutathione; Genotoxicity; Quantum chemistry; Chemical reactivity
“Turn on/off” proton transfer based fluorescent sensor for selective detection of environmentally hazardous metal ions (Zn2+, Pb2+) in aqueous media
Keywords: واکنش شیمیایی; Chemosensor; Fluorescence; Chemical reactivity; Zn2+ ion; ESPT;
Vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study
Keywords: واکنش شیمیایی; Amylamine; Isomers; Vibrational analysis; Chemical reactivity; DFT;
Chemical reactivity between Ce0.7RE0.2Mo0.1O2 (REÂ =Â Y, Sm) and 8YSZ, and conductivity studies of their solid solutions
Keywords: واکنش شیمیایی; Mixed conductors; Ce0.7RE0.2Mo0.1O2 (REÂ =Â Y, Sm); Chemical reactivity; SOFC anodes; Electronic conductivity;
Reactivity at the Ln2NiO4+δ/electrolyte interface (Ln = La, Nd) studied by Electrochemical Impedance Spectroscopy and Transmission Electron Microscopy
Keywords: واکنش شیمیایی; Ln2NiO4+δ; Electrochemical Impedance Spectroscopy; Transmission Electron Microscopy-Focused Ion Beam; Chemical reactivity; Interface; Intermediate temperature-solid oxide fuel cell
Biomass burning contribution to ambient volatile organic compounds (VOCs) in the Chengdu-Chongqing Region (CCR), China
Keywords: واکنش شیمیایی; VOCs; Biomass burning; Enhancement ratio; Chemical reactivity;
Polyoxylglycerides and glycerides: Effects of manufacturing parameters on API stability, excipient functionality and processing
Keywords: واکنش شیمیایی; Lipid-based excipient; Polyethylene glycol ester; Critical quality attribute; Drug stability; Oxidation; Chemical reactivity;
Synthesis and chemical reactivity of an Fe(III) metallacrown-6 towards N-donor Lewis bases
Keywords: واکنش شیمیایی; Fe(III) metallacrown-6; N-acetylsalicylhydrazide; Chemical reactivity; X-ray crystallography
Some new reaction pathways for the formation of cytosine in interstellar space – A quantum chemical study
Keywords: واکنش شیمیایی; Cytosine; Interstellar space; Reaction mechanism; Density functional theory; Chemical reactivity; QTAIM
Experimental and computational studies on the average molecular structure of Chinese Huadian oil shale kerogen
Keywords: واکنش شیمیایی; Shale kerogen; Thermal cracking; Average molecular structure; Computer simulation; Chemical reactivity
Investigations of the crystallization mechanism of CrSb and CrSb2 multilayered films using in-situ X-ray diffraction and in-situ X-ray reflectometry
Keywords: واکنش شیمیایی; Thin films; In-situ X-ray diffraction; In-situ X-ray reflectometry; Chemical reactivity; Crystallization and growth; Chromium antimonides;