Keywords: نظریه عملکرد تابع; Broadband dielectric spectroscopy; Protic ionic liquids; Amorphous materials; Active pharmaceutical ingredients; Density function theory; Glass transition; Thermodynamic parameters;
مقالات ISI نظریه عملکرد تابع (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: نظریه عملکرد تابع; NH4F; Ammonium fluoride; AOP; Advanced oxidation process; AO; Ammonium oxalate; [Hmim]I; 1-hexyl-3-methylimidazolium iodide; (AEP); 2-aminoethylphosphonic acid; (MBT); 2-mercapto benzothiazole; AFM; Atomic force microscopy; BQ; Benzoquinone; BPA; bispheno
Keywords: نظریه عملکرد تابع; Phenylethylamine; Amphetamine; Metamphetamine; Density function theory; Cation;
Keywords: نظریه عملکرد تابع; Graphene; Energy storage systems; Molecular level functionalization; Density function theory;
Keywords: نظریه عملکرد تابع; Coumarin; Aggregation induced emission; Push-pull chromophores; Solvatochromism; TICT; Density function theory;
Keywords: نظریه عملکرد تابع; Doped graphene; Guanine; Nucleic acid; Density function theory; Nanostructure adsorbent
Keywords: نظریه عملکرد تابع; Fluorenone; Two-photon absorption; Density Function Theory;
Keywords: نظریه عملکرد تابع; Indole; Electron donor; Density function theory; Dye-sensitized solar cells
Keywords: نظریه عملکرد تابع; Quantum chemical molecular dynamics (QCMD) calculation; Reverse Transcriptase; Enzyme; Density function theory; Nevirapine
Keywords: نظریه عملکرد تابع; Potassium pentaborate; Solution structure; X-ray scattering; Density function theory;
Keywords: نظریه عملکرد تابع; Density function theory; Fourier transform ion cyclotron resonance mass spectrometry; Halouracils; Infrared multiple photon dissociation; Sodium cation
Keywords: نظریه عملکرد تابع; Natural gas sweetening; Alkanolamines; Absorption; Acid gases; Simulation techniques; VLE; vapor-liquid equilibrium; FEED; front-end-engineering design; CO2; carbon dioxide; H2S; hydrogen sulphide; NH3; ammonia; MEA; monoethanolamine; DEA; diethanolamin
Doping of alkali metals in carbon frameworks for enhancing CO2 capture: A theoretical study
Keywords: نظریه عملکرد تابع; Porous carbon materials; CO2 capture; Alkali metal-doped; Grand canonical Monte Carlo simulations; Density function theory;
A DFT investigation exploring the influence of lone electron pair on hyperfine structures of N-centered radicals
Keywords: نظریه عملکرد تابع; Electron spin density; Density function theory; Hyperfine coupling constants; Lone electron pairs; Radical science;
A review of the current progress of CO2 injection EOR and carbon storage in shale oil reservoirs
Keywords: نظریه عملکرد تابع; Shale oil; Gas injection; Fracture; Numerical modeling; PVT; Shale petrophysics; AD-GPRS; automated differentiation based general purpose research simulator; CCS; carbon capture and storage; CT; computed tomography; DFIT; diagnostic fracture injection tes
The first-principles calculations of Mg2-xTi1+xO4's novel optical properties
Keywords: نظریه عملکرد تابع; Density function theory; Mg2-xTi1+xO4; Optical properties;
Comprehensive spectroscopic studies of cis and trans isomers of red-phosphorescent heteroleptic iridium(III) complexes
Keywords: نظریه عملکرد تابع; Stereoisomer; Heteroleptic iridium complex; Time-resolved transient absorption spectroscopy; Metal-to-ligand charge transfer; Red-phosphorescent emission; Density function theory;
A DFT study of structural, electronic and optical properties of heteroatom doped monolayer graphene
Keywords: نظریه عملکرد تابع; Density function theory; Monolayer graphene; Partial density of states; Heteroatom; Partial charge distribution;
Thermal scattering law of C2H4n : Integrating experimental data with DFT calculations
Keywords: نظریه عملکرد تابع; Phonon spectrum; ENDF; Neutron scattering; Double differential scattering cross section; GDOS; Polyethylene; Criticality safety; Density function theory;
Complexation of thorium with pyridine monocarboxylate-N-oxides: Thermodynamic and computational studies
Keywords: نظریه عملکرد تابع; Thorium; Pyridine monocarboxylate N-oxides; Calorimetry; Density function theory; Complexation;
Density functional theory study of {101¯n} twin boundaries of Zn under high pressure
Keywords: نظریه عملکرد تابع; Zinc; Pressure; Twin boundary; Density function theory;
Highly fluorescent blue-green emitting phenanthroimidazole derivatives: Detail experimental and DFT study of structural and donating group effects on fluorescence properties
Keywords: نظریه عملکرد تابع; Phenanthrene imidazole; Solvatochromism; Multi-linear regression analysis; Density function theory;
The evolution of chemical groups and isotopic fractionation at different maturation stages during lignite pyrolysis
Keywords: نظریه عملکرد تابع; Isotopic fractionation kinetics; Thermodynamic equilibrium; Density function theory; FTIR detection; Gold-tube pyrolysis;
Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor
Keywords: نظریه عملکرد تابع; GdNbO4; Phosphor; Solid-state reaction; Luminescence; Density function theory;
Density functional theory investigation of gasification mechanism of a lignin dimer with β-5 linkage
Keywords: نظریه عملکرد تابع; Lignin dimer; Density function theory; Gasification; Thermodynamic; Dynamic;
(Fe3+)-UVC-(aliphatic/phenolic carboxyl acids) systems for diethyl phthalate ester degradation: A density functional theory (DFT) and experimental study
Keywords: نظریه عملکرد تابع; Diethyl phthalate ester; Low molecular weight organic acid; Density function theory; Multilinear regression; Photo-catalysis;
Crystallography, vibrational, electronic and optical analysis of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol
Keywords: نظریه عملکرد تابع; Density function theory; Single-crystal X-ray; NMR; Thermodynamic properties; UV-Vis;
Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug
Keywords: نظریه عملکرد تابع; Density function theory; Vibrational assignments; Molecular dynamics; Charge transfer excitation; Molecular docking;
Electronic structures and stabilities of the defective nanotube-like fullerenes C58+10n and their derivatives C58+10nCl8
Keywords: نظریه عملکرد تابع; Density function theory; Nanotube-like fullerenes C58+10n; Exohedral derivatives C58+10nCl8; Stability; Aromaticity;
Comparative theoretical study of three C56 fullerenes, their chlorinated derivatives, and chlorofullerene oxides
Keywords: نظریه عملکرد تابع; Density function theory; C56 fullerene; Chlorinated derivatives; Chlorofullerene oxides; Stability;
Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment
Keywords: نظریه عملکرد تابع; Carbon dioxide radical anion; Hydroxide radical; CO2 capture; Biochar; Antanthrene; Electron transfer; Radical addition; Density function theory;
Solvent effects on the absorption and emission spectra of novel (E)-4-((4-(heptyloxy)phenyl)diazenyl)benzyl (((9H-fluoren-9-yl)methoxy)carbonyl)-d-alaninate (Fmoc-al-az): Determination of dipole moment by experimental and theoretical study
Keywords: نظریه عملکرد تابع; Azobenzene dye; Dipole moment; Solvatochromic shift; Steady-state spectroscopy; Density function theory;
A theoretical investigation of decomposition and reactivity of the atmospheric C3F7OCH2O radical
Keywords: نظریه عملکرد تابع; Decomposition; HFE-7000; IRC; Canonical transition state theory; Density function theory; Reaction mechanism;
Kinetics and thermodynamics of H2O dissociation and CO oxidation on the Pt/WC (0001) surface: A density functional theory study
Keywords: نظریه عملکرد تابع; Density function theory; Pt/WC (0001) surface; Adsorption; Carbon monoxide poisoning;
Synergic effects of VLi and Ti doping on hydrogen desorption on LiBH4 (010) surface: A first-principles investigation
Keywords: نظریه عملکرد تابع; Density function theory; Lithium borohydride; Kinetic barrier; Composite defect; Hydrogen desorption;
Electronic structure and chemical hydrogen storage of a porous sp3 tetragonal BC2N compound
Keywords: نظریه عملکرد تابع; Tetragonal BC2N; Mediated bandgap; Chemical hydrogen storage; Density function theory;
Cancer chemopreventive activity of compounds isolated from Waltheria indica
Keywords: نظریه عملکرد تابع; CE; Cotton effect; CD; concentration doubling QR activity; DFT; density function theory; DMEM; Dulbecco's modified eagle medium; DMSO; dimethylsulfoxide; ECD; electronic circular dichroism; ESI; electrospray ionization; FBS; fetal bovine serum; HMBC; hete
DFT electron transport study of quantum dot sensitized solar cells linkers
Keywords: نظریه عملکرد تابع; Density function theory; Linker; Quantum dot; Solar cell;
Novel pyrazino-phenanthroline based rigid donor-Ï-acceptor compounds: A detail study of optical properties, acidochromism, solvatochromism and structure-property relationship
Keywords: نظریه عملکرد تابع; Fused ring pyrazine; Acidochromism; Solvatochromism; Structure-property relationship; Multi-linear regression analysis; Density function theory;
Synthesis, electrochemical and quantum chemical studies of some prepared surfactants based on azodye and Schiff base as corrosion inhibitors for steel in acid medium
Keywords: نظریه عملکرد تابع; Polarization; Electrochemical impedance spectroscopy; Density function theory; Molecular dynamics;
Experimental investigation and theoretical exploration of single-atom electrocatalysis in hybrid photovoltaics: The powerful role of Pt atoms in triiodide reduction
Keywords: نظریه عملکرد تابع; Single-atom electrocatalysis; Photovoltaics; Counter electrodes; Density function theory;
DFT study reveals geometric and electronic synergisms of palladium-mercury alloy catalyst used for hydrogen peroxide formation
Keywords: نظریه عملکرد تابع; Density function theory; Palladium; Mercury; Catalyst; Hydrogen peroxide direct synthesis;
Redox and Photophysical Behaviour of Complexes of NpO2+ Ions with Carbomyl methyl phosphine oxide in 1-Hexyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide Ionic Liquid
Keywords: نظریه عملکرد تابع; RTIL; Neptunium; Photoluminescence; Density function theory; Kinetics;
O2 adsorption and dissociation on the Pd13-nNin@Pt42 (n = 0, 1, 12, and 13) tri-metallic nanoparticles: A DFT study
Keywords: نظریه عملکرد تابع; Pd13-nNin@Pt42 tri-metallic nanoparticles; O2 adsorption; O2 dissociation; Density function theory;
Structural defects in metal-organic frameworks (MOFs): Formation, detection and control towards practices of interests
Keywords: نظریه عملکرد تابع; MOFs; metal-organic frameworks; UiO; Universitetet i Oslo; HKUST; Hong Kong University of Science and Technology; MIL; Matérial Institut Lavoisier; DMF; dimethylformamide; FA; formic acid; LEDs; light-emitting diodes; TML; truncated mixed linker; CNCs;
Methoxy supported, deep red emitting mono, bis and tris triphenylamine-isophorone based styryl colorants: Synthesis, photophysical properties, ICT, TICT emission and viscosity sensitivity
Keywords: نظریه عملکرد تابع; Triphenylamine; Push-pull chromophores; Solvatochromism; ICT; TICT; Viscosity sensitivity; Multi-linear regression analysis; Density function theory;
STM probing the supramolecular coordination chemistry on solid surface: Structure, dynamic, and reactivity
Keywords: نظریه عملکرد تابع; 1D; one-dimensional; 2D; two-dimensional; 3D; three-dimensional; BDBA; 4,4â²-di-(1,4-buta-1,3-diynyl)benzoic acid; BP; 4,4â²-bipyridine; t-Bu2Ph; 3,5-di-tert-butylphenyl; cis-BTP-TPE; cis-bis-terpyridine tetraphenyl ethylene; (C12OPc)2Er; bis[octakis(do
Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study
Keywords: نظریه عملکرد تابع; Ni-decorated graphene; Adenine; Nucleic acid; Density function theory; Nanostructure adsorbent;
Synthesis, structure, and chromogenic properties of polymethylene-vaulted trans-bis(salicylaldiminato)palladium(II) complexes
Keywords: نظریه عملکرد تابع; Photophysics; Palladium(II); Schiff bases; X-ray diffraction; Density function theory
DFT study on deprotonation and protonation of porphyrins: How many protons can the porphyrin core take up?
Keywords: نظریه عملکرد تابع; Deprotonation; Protonation; Density function theory; Triacid; Tetraacid;