Keywords: محاسبه عملکرد تراکم; Schiff base ligands; Lead (II) complexes; Fluorescence; Nitroaromatics; Density functional calculation;
مقالات ISI محاسبه عملکرد تراکم (ترجمه نشده)
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Keywords: محاسبه عملکرد تراکم; Photoresist removal; Mass spectrometric detection; Catalytic decomposition; Atomic hydrogen; Density functional calculation;
Keywords: محاسبه عملکرد تراکم; Metal fluoride; First-principles; Surface property; Density functional calculation;
Keywords: محاسبه عملکرد تراکم; Activated carbon; Quinone; Supercapacitor; Adsorption; Density functional calculation
Keywords: محاسبه عملکرد تراکم; Lithium ion battery; Interfacial stability; Electrolyte; Additive; Sulfone; Density functional calculation;
Keywords: محاسبه عملکرد تراکم; Lithium-ion battery; Battery electrolyte; Electrolyte additive; Binding affinity; Density functional calculation;
Keywords: محاسبه عملکرد تراکم; Hydrogen bonds; Infrared intensity; Atomic polar tensor; Atomic charge; Charge flux; Density functional calculation;
Truxillic and truxinic acid-based, bio-derived diesters as potent internal donor in Ziegler-Natta catalyst for propylene polymerization
Keywords: محاسبه عملکرد تراکم; Bio-derived diester; Internal donor; Ziegler-Natta catalyst; Propylene polymerization; Hydrogen response; Density functional calculation;
Investigation of protonation and decomposition of tyrosine by ion mobility spectrometry and DFT calculations
Keywords: محاسبه عملکرد تراکم; Protonated tyrosine; Decomposition; Corona discharge; Ion mobility spectrometry; Density functional calculation; Topical proton affinities;
Structural, mechanical and electronic properties of (TaNbHfTiZr)C high entropy carbide under pressure: Ab initio investigation
Keywords: محاسبه عملکرد تراکم; High-entropy carbides; Mechanical properties; High pressure; Density functional calculation;
EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications
Keywords: محاسبه عملکرد تراکم; Evolutionary optimization; Projector augmented wave dataset; EPAW dataset; Density functional calculation; Electronic structure calculation;
Theory and experiment studies of the 1,4-bis(4-methoxylstyryl)benzene as a wavelength shifter of liquid scintillator
Keywords: محاسبه عملکرد تراکم; Wavelength shifter; Emission spectra; Light yield; Density functional calculation;
First-principles study of the charge transfer and evolution of Si doping 2N2Ta islands adsorption on TaN (001) surfaces
Keywords: محاسبه عملکرد تراکم; Si-2N2Ta Island; Charge transfer; Adsorption and diffusion; Density functional calculation;
A DFT study of hydrogen electroadsorption on the missing row Pt(1Â 1Â 0)-(1Â ÃÂ 2) surface
Keywords: محاسبه عملکرد تراکم; Hydrogen electroadsorption; Platinum surface; Density functional calculation; Monte-Carlo simulation;
Mechanism of the prolongation of the green afterglow of SrAl2O4:Dy3+ caused by the use of H3BO3 flux
Keywords: محاسبه عملکرد تراکم; Phosphors; Afterglow; Photoluminescence; Density functional calculation; Band structure;
Theoretical studies on the electronic structure and optical absorption property of (Ni, C) co-doped anatase TiO2
Keywords: محاسبه عملکرد تراکم; Anatase titanium dioxide; Doping; Impurity states; Photocatalytic activity; Density functional calculation;
Hydrogen, oxygen and nitrogen adsorption on Rhnâ1X (n = 2-5, X = 3d, 4d atoms) clusters: A DFT study
Keywords: محاسبه عملکرد تراکم; Mixed clusters; Density functional calculation; H, O, N atoms; Adsorption;
Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study
Keywords: محاسبه عملکرد تراکم; Pyrite; Stability diagram; Density functional calculation; Semiconductors; Ordering
An atomic-level strategy for the design of a low overpotential catalyst for LiâO2 batteries
Keywords: محاسبه عملکرد تراکم; Electrocatalyst; Nanoparticle; LiâO2 battery; Sluggish kinetics; Density functional calculation;
Electronic states of SnTe and PbTe (001) monolayers with supports
Keywords: محاسبه عملکرد تراکم; Topological crystalline insulator; Electronic structure; Density functional calculation;
Hyperfine electric parameters calculation in Si samples implanted with Mn57→Fe57
Keywords: محاسبه عملکرد تراکم; Si semiconductor; Hyperfine electric parameters; Density functional calculation; Radiation damage
Strongly reduced band gap in NiMn2O4 due to cation exchange
Keywords: محاسبه عملکرد تراکم; Nickel manganite; Density functional calculation
Investigation of the structure and interaction of cellulose triacetate I crystal using ab initio calculations
Keywords: محاسبه عملکرد تراکم; Cellulose triacetate; CTA I crystal; Dissolution; CH/O interaction; AIM analysis; Density functional calculation
Adsorption and pathways of single atomistic processes on NbN (0Â 0Â 1) and (1Â 1Â 1) surfaces: A first-principle study
Keywords: محاسبه عملکرد تراکم; Niobium nitride; Surface adsorption; Surface diffusion; Density functional calculation;
Theoretical insights into the reaction mechanisms of NO oxidation catalyzed by Cu2O(1Â 1Â 1)
Keywords: محاسبه عملکرد تراکم; Cu2O; Density functional calculation; Metal oxides; NO oxidation; Reaction mechanism;
First-principles thermodynamic description of hydrogen electroadsorption on the Pt(111) surface
Keywords: محاسبه عملکرد تراکم; Hydrogen electroadsorption; Platinum surface; Density functional calculation; Monte-Carlo simulation;
On the structural and electronic properties of hexanuclear vanadium oxide clusters V6Onâ/0 (n = 12-15): Is V6O12 cluster planar or cage-like?
Keywords: محاسبه عملکرد تراکم; Vanadium oxide cluster; Density functional calculation; Electronic structure; Simulated photoelectron spectrum; Molecular orbital;
Investigation on PCET–accompanied Dimerization of 5–hydroxy–1, 4–naphthoquinone in the Process of Electrochemical Reduction by In Situ FT–IR Spectroelectrochemistry and Density Functional Calculation
Keywords: محاسبه عملکرد تراکم; dimerization; proton coupled electron transfers (PCET); 5–hydroxy–1, 4–naphthoquinone; hydrogen–bonding; in situ FT–IR spectroelectrochemistry; density functional calculation
Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO3(001)
Keywords: محاسبه عملکرد تراکم; Supported Pd nanoparticles; Particle-substrate interaction; Density functional calculation; Molecule adsorption on particle; Strontium titanate substrate;
Effect of intense laser irradiation on the lattice stability of Cu and Ag
Keywords: محاسبه عملکرد تراکم; Lattice stability; Laser irradiation; Electronic temperature; Density functional calculation;
Comparison of wurtzite and zinc-blende GaAs surfaces as possible nanowire side walls: DFT stability calculations
Keywords: محاسبه عملکرد تراکم; Surface energy; Density functional calculation; Wurtzite GaAs surface structure; Zinc-blende GaAs surface structure; Nanowire;
Adsorption and pathways of single atomistic processes on TiN (1Â 1Â 1) surfaces: A first principle study
Keywords: محاسبه عملکرد تراکم; Titanium nitride; Surface adsorption; Surface diffusion; Density functional calculation;
A study on the BF3 directed lithiation of 3-chloro- and 3-bromopyridine
Keywords: محاسبه عملکرد تراکم; 3-Chloropyridine; 3-Bromopyridine; Lithiation; Density functional calculation;
The electronic and optical properties of quaternary BxGa1−xAs1−ySby alloys with low boron concentration: A first-principles study
Keywords: محاسبه عملکرد تراکم; BGaAsSb; GaAs; Density functional calculation; Electronic structures; Optical properties
A first-principles investigation of the electronic, elastic, piezoelectric and acoustic properties of K3B6O10Cl
Keywords: محاسبه عملکرد تراکم; Inorganic compounds; Density functional calculation; Elastic properties; Piezoelectric properties; Acoustic properties
Cis configured bis phosphine platinum(II) chalcogenolate complexes: Structures, NMR and computational studies
Keywords: محاسبه عملکرد تراکم; Platinum; Selenolate; Tellurolate; NMR; X-ray; Density functional calculation
Size dependent catalytic effect of TiO2 clusters in water dissociation
Keywords: محاسبه عملکرد تراکم; Titanium oxide cluster; Water molecule; Dissociative adsorption; Reaction energy barrier; Density functional calculation
A joint experimental and theoretical determination of the structures of oxidized and reduced molecules
Keywords: محاسبه عملکرد تراکم; Caprolactam; Density functional calculation; Electrolyte; Reductive decomposition; Voltammetry;
Computational and structural studies on the complexation of cobalt(II) acetate by water and pyridine
Keywords: محاسبه عملکرد تراکم; Cobalt; Coordination; Crystal structure; Density functional calculation
C–H bond activation by nanosized scandium oxide clusters in gas-phase
Keywords: محاسبه عملکرد تراکم; C–H bond activation; Mass spectrometry; Density functional calculation; Oxygen-centred radical; Atomic cluster; Scandium oxide
First-principles study of oxygen adsorption on Fe(1Â 1Â 0) surface
Keywords: محاسبه عملکرد تراکم; Density functional calculation; Oxygen adsorption; Atomic structure; Electronic properties;
A computational study on the competing intramolecular amidation and aziridination reactions catalyzed by dirhodium tetracarboxylate
Keywords: محاسبه عملکرد تراکم; Aziridination; Amidation; Dirhodium tetracarboxylate; Density functional calculation;
A density functional study on the factors governing metal catalysis of the direct aldol reaction
Keywords: محاسبه عملکرد تراکم; Aldol reaction; Catalysis; Metal; Density functional calculation; C–C bond formation
Adsorption of Ag and Au atoms on wurtzite ZnO (0001) surface
Keywords: محاسبه عملکرد تراکم; Density functional calculation; ZnO surface;
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
Keywords: محاسبه عملکرد تراکم; Density functional calculation; Quantum effect; Path-integral; Palladium; Hydrogen;
Computational interpretation of the stereoselectivity for a dirhodium tetracarboxylate-catalyzed amidation reaction
Keywords: محاسبه عملکرد تراکم; C-H bond amidation; Reaction mechanism; Product selectivity; Density functional calculation;
Electronic structure calculation study of metal complexes with a phytosiderophore mugineic acid
Keywords: محاسبه عملکرد تراکم; Phytosiderophore; Mugineic acid; Density functional calculation; Iron acquisition; Transition metal; Complex formation
First-principles study of atomic hydrogen adsorption on Fe3O4(100)
Keywords: محاسبه عملکرد تراکم; Surface states; Half metallic surface; Density functional calculation;
Movement of a tungsten adatom on the W(112) surface
Keywords: محاسبه عملکرد تراکم; Density functional calculation; Surface diffusion; Tungsten;
Theoretical mechanisms of the superoxide radical anion catalyzed by the nickel superoxide dismutase
Keywords: محاسبه عملکرد تراکم; NiSOD; Density functional calculation; Catalysis mechanism; Hydrogen bond; Electron transfer;