Keywords: نظریه عملکرد تابع; Broadband dielectric spectroscopy; Protic ionic liquids; Amorphous materials; Active pharmaceutical ingredients; Density function theory; Glass transition; Thermodynamic parameters;
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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; UVâVis;
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;