Adsorption properties of NO and NH3 over MnOx based catalyst supported on γ-Al2O3
Keywords: نظریه کاربردی تراکم (DFT); MnOx; SCR; Adsorption; Density functional theory (DFT)
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Magnetism in zigzag and armchair CuO nanotubes: Ab-initio study
Keywords: نظریه کاربردی تراکم (DFT); Density Functional Theory (DFT); Binding energy; Magnetic moment; Spin polarization; CuO; Nanotube
Structure and stability of metal doped tubular gold cages – comparison between potential model and density functional studies
Keywords: نظریه کاربردی تراکم (DFT); Doped Gold Clusters; Gupta Potential (GP); Density Functional Theory (DFT)
Sc3N and Sc2C2 encapsulated B40: Smarter than its carbon analogue
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Endohedral Metallofullerenes; Borospherene; Atomic Clusters; NICS
First-principles study of B, C, N and F doped graphene-like MgO monolayer
Keywords: نظریه کاربردی تراکم (DFT); Doping of 2p elements; Graphene-like MgO monolayer; Density functional theory (DFT); Two-dimensional diluted magnetic semiconductors (2D DMSs)
Spin friction between Co monolayer and Mn/W(110) surface: Ab Initio investigations
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Spin friction; Magnetic materials;
Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4′-(COOEt)2-2,2′-bpy)(CO)3py]PF6
Keywords: نظریه کاربردی تراکم (DFT); Rhenium tricarbonyl complex; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Transition energy
Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations
Keywords: نظریه کاربردی تراکم (DFT); 5-Nitrosalicylaldehyde (5NSA); Intramolecular hydrogen bonding (IHB); Vibrational spectroscopy; Density functional theory (DFT); Natural bond orbital (NBO); Atoms-in molecules (AIM)
Theoretical study of the reactions of transition-metal monoxides (Sc-V) with monochloromethane: Structures, energies and reaction mechanisms
Keywords: نظریه کاربردی تراکم (DFT); Transition-metal monoxides; Monochloromethane (CH3Cl); Density functional theory (DFT); Reaction mechanism;
Crystallographic, spectroscopic (FT-IR/FT-Raman) and computational (DFT/B3LYP) studies on 4,4′-diethyl-2,2′-[methylazanediylbis(methylene)]diphenol
Keywords: نظریه کاربردی تراکم (DFT); Benzoxazine dimer; Vibrational spectra; Intramolecular hydrogen bond; Intermolecular hydrogen bond; Density functional theory (DFT)
Surface enhanced Raman scattering of melamine on silver substrate: An experimental and DFT study
Keywords: نظریه کاربردی تراکم (DFT); Melamine; Surface enhanced Raman scattering (SERS); Density functional theory (DFT); HOMO; LUMO; Silver nanoparticles
DFT study of conjugational electronic structures of aminoalkyl end-capped oligothiophenes up to octamers
Keywords: نظریه کاربردی تراکم (DFT); Bis(aminoalkyl) end-capped oligothiophenes (BRnTs); Density functional theory (DFT); Conjugational properties; Conducting polymers;
Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study
Keywords: نظریه کاربردی تراکم (DFT); Mg nanoclusters; Molecular hydrogen adsorption; Density functional theory (DFT); Energy decomposition analysis (EDA); Molecular dynamics;
Probing the adsorption and orientation of 2,3-dichloro-5,8-dimethoxy-1,4-naphthoquinone on gold nano-rods: A SERS and XPS study
Keywords: نظریه کاربردی تراکم (DFT); Surface-enhanced Raman (SERS); Density functional theory (DFT); Adsorbate orientation
Synthesis, characterization and catecholase-like activity of new Schiff base metal complexes derived from visnagin: Theoretical and experimental study
Keywords: نظریه کاربردی تراکم (DFT); Visnagin; Schiff base; Metal complexes; Catecholase-like activity; Michaelis Menten kinetics; Density functional theory (DFT)
Investigations on the thermal decomposition of JP-10/iso-octane binary mixtures
Keywords: نظریه کاربردی تراکم (DFT); Thermal decomposition; Binary mixture; JP-10; iso-Octane; Density functional theory (DFT)
Theoretic studies on decomposition mechanism of o-methoxy phenethyl phenyl ether: Primary and secondary reactions
Keywords: نظریه کاربردی تراکم (DFT); o-Methoxy phenethyl phenyl ether; Lignin model compound; Secondary reactions; Density functional theory (DFT)
Microstructure and mechanical properties of the novel Hf25Sc25Ti25Zr25 equiatomic alloy with hexagonal solid solutions
Keywords: نظریه کاربردی تراکم (DFT); Equiatomic alloys; Transmission electron microscopy (TEM); Hexagonal solid solution; High entropy alloys; Density functional theory (DFT);
Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe-Mn-Al-C low density steel
Keywords: نظریه کاربردی تراکم (DFT); Austenitic low density steel; Coherent precipitates; Off-stoichiometry; Atom probe tomography (APT); Density functional theory (DFT);
Mechanism studies concerning carbon deposition effect of CO methanation on Ni-based catalyst through DFT and TPSR methods
Keywords: نظریه کاربردی تراکم (DFT); CO methanation; Ni(111) surface; Carbon deposition; Density functional theory (DFT); Temperature programmed surface reaction-Mass spectrometer (TPSR-MS);
Thermal degradation reaction mechanism of xylose: A DFT study
Keywords: نظریه کاربردی تراکم (DFT); Hemicellulose; Xylose; Thermal degradation; Reaction mechanism; Density functional theory (DFT);
Aggregation induced emissive carbazole-based push pull NLOphores: Synthesis, photophysical properties and DFT studies
Keywords: نظریه کاربردی تراکم (DFT); Aggregation induced emission; Photophysical properties; Twisted intramolecular charge transfer (TICT); Solvatochromism; Polarizability; Density functional theory (DFT);
Tautomeric conversion, vibrational spectra, and density functional studies on peripheral sulfur derivatives of benzothiazole and benzothiazoline isomers
Keywords: نظریه کاربردی تراکم (DFT); Benzothiazole; Benzothiazoline; Infrared; Raman; Density functional theory (DFT); Normal mode
Synthesis and study of ionic interactions by volumetric, transport, FT-IR and computational methods of alkyl imidazolium acetate ionic liquid with molecular solvents (DMSO, DMF & EG) at TÂ =Â (293.15-363.15) K
Keywords: نظریه کاربردی تراکم (DFT); Apparent molar expansibility; Redlich-Mayer equation; Jones-Dole equation; Density functional theory (DFT); FT-IR study;
The role of metastable LPSO building block clusters in phase transformations of an Mg-Y-Zn alloy
Keywords: نظریه کاربردی تراکم (DFT); Magnesium alloy; Long period stacking ordered structure; Phase transformation; Transmission electron microscopy (TEM); Density functional theory (DFT);
Benzimidazole-thiazole based NLOphoric styryl dyes with solid state emission – Synthesis, photophysical, hyperpolarizability and TD-DFT studies
Keywords: نظریه کاربردی تراکم (DFT); Styryl dyes; Twisted intramolecular charge transfer (TICT); Solid-state fluorescence; Solvatochromism; Density functional theory (DFT); Non-linear optics (NLO)
Atomistic study on the interaction of nitrogen and Mg lattice and the nitride formation in nanocrystalline Mg alloys synthesized using cryomilling process
Keywords: نظریه کاربردی تراکم (DFT); Magnesium alloys; Nanocrystalline alloys; Powder processing; Density functional theory (DFT); Transmission electron microscopy (TEM); Electron energy-loss spectroscopy (EELS);
Second-order nonlinear optics in coordination chemistry: An open door towards multi-functional materials and molecular switches
Keywords: نظریه کاربردی تراکم (DFT); Nonlinear optics; ZINDO; Schiff-bases; Density functional theory (DFT); Second-harmonic generation (SHG)
Computational and 31P NMR studies of moisture-metastable cyclic diaminophosphine oxide preligands
Keywords: نظریه کاربردی تراکم (DFT); Cyclic HASPO; Phosphine ligand; Hydrolysis; 31P NMR; Density functional theory (DFT)
Isoxazole derivatives of alpha-pinene isomers: Synthesis, crystal structure, spectroscopic characterization (FT-IR/NMR/GC–MS) and DFT studies
Keywords: نظریه کاربردی تراکم (DFT); 1,3-Dipolar cycloaddition reaction; (+ or −)Alpha-pinene; Isoxazole derivatives; X-ray analysis; Density Functional Theory (DFT)
Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole
Keywords: نظریه کاربردی تراکم (DFT); Isoxazole; X-ray analysis; Density Functional Theory (DFT); Quantum chemical calculations; Antioxidant-antimicrobial activities
Adsorption mechanism of elemental mercury (Hg0) on the surface of MnCl2 (1Â 1Â 0) studied by Density Functional Theory
Keywords: نظریه کاربردی تراکم (DFT); Adsorption; Mercury; MnCl2; Density Functional Theory (DFT); Adsorption energy;
Adsorption of N2, O2, CO, and CO2 on open ends and surface of single wall carbon nano-tubes: A computational nuclear magnetic resonance and nuclear quadrupole resonance study
Keywords: نظریه کاربردی تراکم (DFT); Adsorption; Single-walled carbon nanotubes (SWCNTs); Density functional theory (DFT); Nuclear magnetic resonance (NMR); Nuclear quadrupole resonance (NQR);
Density functional theory investigation of surface defects in Sn-doped ZnO
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Surface defects; Sn-doped ZnO slab; ZnO polar surface; ZnO non-polar surface; Energy gap;
Possible reasons that catalytic reactivity towards low-temperature CO oxidation has not been found in Au3â cluster
Keywords: نظریه کاربردی تراکم (DFT); CO oxidation; Gold clusters; Ab initio; Density Functional Theory (DFT); Reaction pathway analysis;
Theoretical investigations towards the [4+2] cycloaddition of ketenes with 1-azadienes catalyzed by N-heterocyclic carbenes: mechanism and stereoselectivity
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); N-Heterocyclic carbene (NHC); Reaction mechanism; Stereoselectivity; [4+2] Cycloaddition;
Thermal behavior, spectroscopic study and evolved gas analysis (EGA) during pyrolysis of picolinic acid, sodium picolinate and its light trivalent lanthanide complexes in solid state
Keywords: نظریه کاربردی تراکم (DFT); Light trivalent lanthanides; Picolinate; Pyrolysis; Density functional theory (DFT); Evolved gases analysis (EGA);
A theoretical study on pyridine gold (III) complexes AuCl3 (Hpm) and AuCl2 (pm) targeting purine bases and cysteine
Keywords: نظریه کاربردی تراکم (DFT); Gold (III) based complexes; Density functional theory (DFT); DNA purine base; Amino acid residue; Hydrogen bond;
Gamma and ion-beam irradiation of DNA: Free radical mechanisms, electron effects, and radiation chemical track structure
Keywords: نظریه کاربردی تراکم (DFT); γ-Radiation; Ion-beam radiation; Electron spin resonance (ESR); Density functional theory (DFT); Low energy electrons (LEE); DNA-radicals;
Theoretical study on electronic structure, and electrical conductance at room temperature of Cu2O-GS nanosensors and detection of H2S gas
Keywords: نظریه کاربردی تراکم (DFT); Graphene; Theoretical study; Hydrogen sulfide; Cu2O; Nanosensor; Density functional theory (DFT);
Adsorption of NO on the SrFeO3 (0 0 1) surface: A DFT study
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); SrFeO3 (0 0 1) surface; Adsorption energy; Electron transfer
Au@Phenyacetylene organogold clusters: Direct spectroscopic evidence of gold-carbon covalent band
Keywords: نظریه کاربردی تراکم (DFT); Surface-enhanced Raman Scattering (SERS); Gold nanoparticles; Density functional theory (DFT); AuC covalent band;
Catalytic activity prediction of different metal surfaces for N2O catalytic decomposition by density functional theory
Keywords: نظریه کاربردی تراکم (DFT); Direct catalytic decomposition; N2O; N-O bond breakage; Catalytic activity; Density functional theory (DFT);
Density functional theories study on the properties of Ga1 â xCrxAs
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Ga1 â xCrxAs; Structural and electronic properties; Magnetic and optical properties;
Synthesis and charge density determination of 4,4-difluoro-3,5-diphenyl-4H-pyrazole and a hydrate derivative
Keywords: نظریه کاربردی تراکم (DFT); Pyrazole; Fluorination; Selectfluor; X-ray cystallography; Density functional theory (DFT);
Adsorption and dissociation of H2O on Al(1Â 1Â 1) surface by density functional theory calculation
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Al(1Â 1Â 1); Adsorption; Dissociation;
TDPAC and first-principles study of electronic and structural properties of a Pd-vacancy complex in undoped germanium
Keywords: نظریه کاربردی تراکم (DFT); Germanium; Metal-induced crystallization (MIC); Transition-metal (TM); Time-differential perturbed angular correlations (TDPAC); Density functional theory (DFT);
Pure and carbon-doped boron phosphide (6,0) zigzag nanotube: AÂ computational NMR study
Keywords: نظریه کاربردی تراکم (DFT); Electronic property; Isotropy; Anisotropy; Boron phosphide nanotube; Carbon doping; Density Functional Theory (DFT);
First principles study of N and H atoms adsorption and NH formation on Pd(111) and Pd3Ag(111) surfaces
Keywords: نظریه کاربردی تراکم (DFT); NH formation; Pd(111) surface; Pd3Ag(111) surface; N and H co-adsorption; Density functional theory (DFT);
Ionic iridium complexes with conjugated phenyl substituent: Synthesis and DFT calculation on the electrochemical and electrochemiluminescent properties
Keywords: نظریه کاربردی تراکم (DFT); Iridium complex; Photoluminescence (PL); Density functional theory (DFT); Electrochemistry; Electrochemiluminescence (ECL); Quantum yield