The interaction between oxygen atom and C36 (D6h)
Keywords: نظریه کاربردی تراکم (DFT); C36O; Potential energy surface (PES); Density functional theory (DFT); Representative patch;
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Theoretical investigation of interactions between glycine cation based ionic liquids and water molecules
Keywords: نظریه کاربردی تراکم (DFT); Interaction energy; Density Functional Theory (DFT); Glycine; Hydrogen bond; Ionic liquid (IL);
Comparative study on interaction between copper (II) and chitin/chitosan by density functional calculation
Keywords: نظریه کاربردی تراکم (DFT); Chitin; Chitosan; Cu2+; Interaction; Density functional theory (DFT);
Theoretical study on the structures and stabilities of the isomers of N6H6
Keywords: نظریه کاربردی تراکم (DFT); Hydronitrogen compounds; Density functional theory (DFT); Heat of formation;
A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(0 0 1)
Keywords: نظریه کاربردی تراکم (DFT); Iron oxide; Magnetite; Fe3O4 (001); Low index single crystal surfaces; Surface reconstruction and relaxation; Magnetic surfaces; Density functional theory (DFT); Low energy electron diffraction (LEED);
The alkyl peroxyl radicals and their anions: Structures and electron affinities
Keywords: نظریه کاربردی تراکم (DFT); Alkyl peroxyl radicals; Density functional theory (DFT); Geometries; Electron affinities;
The alkoxy radicals and their anions: Structures and electron affinities
Keywords: نظریه کاربردی تراکم (DFT); Alkoxy radicals; Density functional theory (DFT); Geometries; Electron affinities;
Molecular potential energies in dodecahedron cell of methane hydrate and dispersion correction for DFT
Keywords: نظریه کاربردی تراکم (DFT); Methane hydrate; Dodecahedron cell; Potential energy; Density functional theory (DFT); Dispersion; BSSE
First-principles calculation of electronic structures and optical properties of wurtzite InxAl1âxN alloys
Keywords: نظریه کاربردی تراکم (DFT); 71.20.Nr; 71.15.Mb; 78.20.Bh; Density functional theory (DFT); Electronic structures; Optical property; Wurtzite; InxAl1âxN alloy;
DFT study of carboxylic acids modes of adsorption on rutile TiO2(0Â 1Â 1) surfaces
Keywords: نظریه کاربردی تراکم (DFT); TiO2(0Â 1Â 1) surface; Formic acid; Acetic acid; Density functional theory (DFT); Adsorption energy; Bidentate; Density of state (DOS); Löwdin population analysis;
Theoretical studies on the imine germylenoid HNGeNaF and its insertion reaction with R-H (RÂ =Â F, OH, NH2, CH3)
Keywords: نظریه کاربردی تراکم (DFT); Imine germylenoid (HNGeNaF); Insertion reaction; Density functional theory (DFT);
Solvent dependent excited state spectral properties of 4-hydroxyacridine: Evidence for only water mediated excited state proton transfer process
Keywords: نظریه کاربردی تراکم (DFT); 4-Hydroxyacridine; Intermolecular proton transfer; Absorption; Fluorescence; Density Functional Theory (DFT)
First-principles density functional theory study of phase transformations in NbCr2 and TaCr2
Keywords: نظریه کاربردی تراکم (DFT); Intermetallic Laves phases; Interfaces (twin boundaries, stacking faults); Mechanical properties (slip, synchroshear); Phase transformations; Density functional theory (DFT)
Structure and stacking faults in layered Mg–Zn–Y alloys: A first-principles study
Keywords: نظریه کاربردی تراکم (DFT); Magnesium alloys; Density functional theory (DFT); Crystal structure; Faults; Slip
Prediction of supercooled liquid vapor pressures and n-octanol/air partition coefficients for polybrominated diphenyl ethers by means of molecular descriptors from DFT method
Keywords: نظریه کاربردی تراکم (DFT); Polybrominated diphenyl ethers (PBDEs); Density functional theory (DFT); Supercooled liquid vapor pressure (PL); Octanol/air partition coefficients (KOA)
Structure and electronic properties of “DNA–gold–nanotube” systems: A quantum chemical analysis
Keywords: نظریه کاربردی تراکم (DFT); DNA sensor; Density functional theory (DFT); Single-walled carbon nanotube (SWCNT); Gold atom; Adenine:thymine base pair (A:T)
Textural characterization of native and n-alky-bonded silica monoliths by mercury intrusion/extrusion, inverse size exclusion chromatography and nitrogen adsorption
Keywords: نظریه کاربردی تراکم (DFT); Monolithic columns; Mercury porosimetry; Hysteresis; Entrapment; Adsorption; Density functional theory (DFT); Inverse size exclusion chromatography (ISEC)
Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); CoMoS; NiMoS; Hydrodesulfurization; Morphology; Mixed sites; Segregation effects; Le Chatelier's principle
Vibrational Stark tuning rates from periodic DFT calculations: CO/Pt(1 1 1)
Keywords: نظریه کاربردی تراکم (DFT); Stark effect; Carbon monoxide; Pt(1 1 1); Density functional theory (DFT); Periodic calculations
Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study
Keywords: نظریه کاربردی تراکم (DFT); Hydrotreatment; CoMoS; XPS; Density functional theory (DFT); Core level shift; Active sites; Volcano curve
Toward an expanded oxygen atom transfer reactivity scale: Computational investigation of the energetics of oxo transfer reaction couples
Keywords: نظریه کاربردی تراکم (DFT); Oxygen atom transfer reactions; Density functional theory (DFT); Thermochemistry
Evidence of coupled photoinduced proton transfer and intramolecular charge transfer reaction in para-N,N-dimethylamino orthohydroxy benzaldehyde: Spectroscopic and theoretical studies
Keywords: نظریه کاربردی تراکم (DFT); Para-N,N-dimethylamino orthohydroxy benzaldehyde (PDOHBA); Proton transfer; Charge transfer; Hartree Fock (HF); Density Functional Theory (DFT);
Determination of the absolute configurations of chiral organometallic complexes via density functional theory calculations of their vibrational circular dichroism spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline
Keywords: نظریه کاربردی تراکم (DFT); Vibrational circular dichroism (VCD); Density functional theory (DFT); Absolute configuration; Chromium complexes;
Transition metal sandwich molecules with large (Cn, n ⩾ 24) zigzag poly aromatic hydrocarbons
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Transition metal; Palladium; Sandwich molecule; Poly aromatic hydrocarbon; Pyrene; Coronene; Ovalene; Circumanthracene; Circumpyrene; Circumcoronene; Pericondensed hydrocarbon;
Geometry, bonding and magnetism in planar triangulene graphene molecules with D3h symmetry: Zigzag Cmââ2+4m+1H3m+3 (m = 2, â¦, 15)
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Triangulenes; Graphene; Polycyclic hydrocarbon; Non-bonding level (NBL); Disjoint radical; Non-Kekulé structure; Organic magnetism;
Mapping the surface (hydr)oxo-groups of titanium oxide and its interface with an aqueous solution: The state of the art and a new approach
Keywords: نظریه کاربردی تراکم (DFT); Titania; Titanium oxide; Preparation of supported catalysts; Surface sites; (Hydr)oxo-groups; Hydroxyls; Density functional theory (DFT); Crystal face; Anatase; Rutile; Outersphere; Complexation; Electrolyte; Adsorption; Deposition; Ion pairs; Double laye
Effects of solvent on initiated reaction of maleic anhydride polymerization
Keywords: نظریه کاربردی تراکم (DFT); Solvent effect; Maleic anhydride; Transition state; Density functional theory (DFT); Calculations;
Molecular nano-arches on silicon
Keywords: نظریه کاربردی تراکم (DFT); Chlorobenzene; Silicon surface; Density functional theory (DFT); Molecular nanostructures;
Predictive approach for the design of improved HDT catalysts: γ-Alumina supported (Ni, Co) promoted Mo1−xWxS2 active phases
Keywords: نظریه کاربردی تراکم (DFT); Transition metal sulfides; CoMoS; NiMoS; Hydrotreatment (HDT); Hydrodesulfurization; Density functional theory (DFT); Solid solutions; Volcano curves
Structures and electron affinities of the halide (Cl, Br) benzene radicals
Keywords: نظریه کاربردی تراکم (DFT); Halide benzene radicals; Density functional theory (DFT); Geometries; Electron affinities;
Experimental (SERS) and theoretical (DFT) studies on the adsorption behaviors of l-cysteine on gold/silver nanoparticles
Keywords: نظریه کاربردی تراکم (DFT); Adsorption behavior; Surface-enhanced Raman scattering (SERS); Density functional theory (DFT);
One color resonant two photon ionization spectroscopy of p-methylstyrene and theoretical calculation
Keywords: نظریه کاربردی تراکم (DFT); p-Methylstyrene; One color resonant two-photon ionization (1C-R2PI); Vibrational spectrum; Ab initio; Density functional theory (DFT)
Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative
Keywords: نظریه کاربردی تراکم (DFT); Cyanuric chloride derivative; Surface-enhanced Raman scattering (SERS); Density functional theory (DFT);
Ab initio study of the change from η5- to η1-coordination in group 12 dimetallocenes MMâ²(C5H5)2 with M, Mâ²Â = Zn, Cd, Hg
Keywords: نظریه کاربردی تراکم (DFT); Dimetallocene; Dizincocene; Zincous; Zn22+; Cadmous; Cd22+; Mercurous; Hg22+; Quantum electronic structure; Density functional theory (DFT); Electronic structure; Electron localization function (ELF); Partial charge density; Kohn-Sham level; Zn2(η1-C5H5)
Density functional computational studies on the intermediate stage of the ribose and glycine Maillard reaction: Formation of deoxyosones in aqueous solution
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Ribose; Glycine; Maillard reaction; Deoxyosones
Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S1 and cationic D0 states
Keywords: نظریه کاربردی تراکم (DFT); Two color resonant two photon ionization (2C-R2PI); Mass analyzed threshold ionization (MATI); Band origin; Ionization energy (IE); Ab initio; Density functional theory (DFT)
FT-IR, FT-Raman spectra and ab initio DFT vibrational analysis of p-bromophenoxyacetic acid
Keywords: نظریه کاربردی تراکم (DFT); FT-IR spectrum; FT-Raman spectrum; Density functional theory (DFT); p-Bromophenoxyacetic acid
Reaction pathways of direct O and S atoms abstraction from oxirane and thiirane by silylidene: A theoretical study
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Ab initio method; Silylidene; Abstraction reactions;
Adsorption of nitrogen-containing aromatic molecules on Si(1 1 1)-7 Ã 7
Keywords: نظریه کاربردی تراکم (DFT); Silicon; Photoelectron spectroscopy; Electron energy loss spectroscopy (EELS); Density functional theory (DFT); Pyrimidine; Triazine;
Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Local density approximations (LDA); Electronic structure; Mechanical properties; Thermal conductivity
Monothiodibenzoylmethane: Structural and vibrational assignments
Keywords: نظریه کاربردی تراکم (DFT); Thioketones; β-Thioxoketones; Infrared spectroscopy; Linear dichroism; Raman spectroscopy; Intramolecular hydrogen bonding; Density functional theory (DFT);
FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine
Keywords: نظریه کاربردی تراکم (DFT); FTIR spectrum; FT-Raman spectrum; Ab initio; Density functional theory (DFT); 2,4-Dinitrophenylhydrazine; Vibrational anaylsis
Theoretical investigation of C-Hâ¯M interactions in organometallic complexes: A natural bond orbital (NBO) study
Keywords: نظریه کاربردی تراکم (DFT); Agostic interaction; Hydrogen bond; Density functional theory (DFT); Natural bond orbital (NBO); Atom in molecule (AIM);
Quantitative structure–property relationships for predicting subcooled liquid vapor pressure (PL) of 209 polychlorinated diphenyl ethers (PCDEs) by DFT and the position of Cl substitution (PCS) methods
Keywords: نظریه کاربردی تراکم (DFT); Polychlorinated diphenyl ethers (PCDEs); Subcooled liquid vapor pressure (PL); Quantitative structure–property relationship (QSPR); Density functional theory (DFT); Position of Cl substitution (PCS) method
Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
Keywords: نظریه کاربردی تراکم (DFT); Density functional theory (DFT); Hydrodesulfurization (HDS); Hydrotreatment (HDT); Transition metal sulfides; MoS2; CoMoS; NiMoS; Supports; γ-Alumina; Anatase-TiO2; Volcano curves
Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases: A DFT study
Keywords: نظریه کاربردی تراکم (DFT); Anatase-TiO2; γ-Alumina (γ-Al2O3); MoS2; CoMoS–NiMoS; Hydrodesulfurization (HDS) catalysts; Density functional theory (DFT); Wetting effects; Surface; Epitaxy
Non-periodic finite-element formulation of orbital-free density functional theory
Keywords: نظریه کاربردی تراکم (DFT); Finite elements; Density functional theory (DFT); Variational calculus; ΓΓ-convergence
Theoretical studies on the geometries of H2GeLiF and its insertion reaction with R-H (R=F, OH, NH2)
Keywords: نظریه کاربردی تراکم (DFT); Germylene (H2GeLiF); Insertion reaction; Density functional theory (DFT);
IR-SERS study and theoretical analogue on the adsorption behavior of pyridine carboxylic acid on silver nanoparticles
Keywords: نظریه کاربردی تراکم (DFT); Surface enhanced Raman scattering (SERS); Pyridine carboxylic acids; Density functional theory (DFT); Calculated Raman frequencies; Adsorption behavior;
An experimental and theoretical study on the interaction of PHBA ions and H2O molecules
Keywords: نظریه کاربردی تراکم (DFT); p-Hydroxybenzoic acid (PHBA); Density functional theory (DFT); Calculated Raman frequencies; Interaction model