Keywords: Single-walled carbon nanotubes; Co-doping; Optical properties; Density functional theory; CASTEP; Material studio;
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Keywords: Single-walled carbon nanotubes; Co-doping; Optical properties; Density functional theory; CASTEP; Simulation studies;
Vibrational spectroscopic and computational studies on diisopropylammonium bromide
Keywords: Raman spectroscopy; IR spectroscopy; Gaussian 09; CASTEP; Organic ferroelectric;
Solid state NMR and XPS of ternary fluorido-zirconates of various coordination modes
Keywords: Ternary fluorides; XPS; Solid state NMR; Structure; CASTEP;
Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
Keywords: Quantum chemical calculations; Periodic calculations; CASTEP; Vibrational assignments; Hydrogen bonding;
In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface
Keywords: Perfluorinated sulfonic acids; Forcite; CASTEP; Adsorption; PFSA; perfluorinated sulfonic acids; PFBS; perfluorobutane sulfonic acid; PFPS; perfluoropentane sulfonic acid; PFHxS; perfluorohexane sulfonic acid; PFHpS; perfluoroheptane sulfonic acid; PFOS;
Electronic band structure and related properties of Rb2ZnCl4 crystals at different hydrostatic pressures
Keywords: Insulators; Ab initio calculations; Band-structure; Elastic properties; Optical properties; CASTEP;
Effect of lithium intercalation on the structural and electronic properties of layered LiFeSO4OH and layered FeSO4OH using first-principle calculations
Keywords: Lithium-ion battery; Cathode material; Density functional theory; CASTEP;
Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production
Keywords: First principle; DFT; CASTEP; Cerium dioxide; Density of states; Photocatalysis
On the structure of meso-substituted F-BODIPYs and their assembly in molecular crystals: An experimental-theoretical approach
Keywords: F-BODIPYs; Sonogashira cross-coupling; X-ray diffraction; NBO; QTAIM; CASTEP
First principles studies on structural, elastic and electronic properties of new TiMoNbZr alloys for biomedical applications
Keywords: First principle; Low Young's modulus Ti-alloys; CASTEP; Implant materials; Biomaterials; Elastic properties;
Experimental and theoretical study on structural and electronic properties of LaPO4:Ln3+ (Ln = Sm, Gd and Tb)
Keywords: Rare-earth phosphates; Doping ions; CASTEP; Band structure;
First principle calculations of hexyl thiolate monolayer on Au(1Â 1Â 1)
Keywords: 63.20.dk; 81.16.Dn; Molecular self-assembly; Hexyl thiolate monolayer; CASTEP; First-principle theory; Au(1Â 1Â 1) surface;
The study of structural, electronic, elastic and optical properties in Be1âxZnxTe alloys
Keywords: DFT; Castep; BeZnTe; Vegards;
Structure of CO2 monolayer on KCl(1Â 0Â 0)
Keywords: 63.20.dk; 81.16.Dn; Molecular self-assembly; CO2 monolayer; First-principle theory; CASTEP; KCl(1Â 0Â 0) surface;
Can the conformation of flexible hydroxyl groups be constrained by simple NMR crystallography approaches? The case of the quercetin solid forms
Keywords: NMR crystallography; Quercetin; Conformational analysis; CASTEP;
Structure of N2O monolayer on Ag surface
Keywords: Molecular self-assembly; N2O monolayer; CASTEP; First-principle theory; Ag surface;
Hydrogen diffusion behavior and its effect on magnetic properties in (Mn, N)-codoped ZnO
Keywords: First-principle; DMS; ZnMnO:N; Ferromagnetism; Transition state; CASTEP;
Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu
Keywords: CASTEP; Eu doped LaPO4; Luminescence; Optical transition
The optical properties of NiAs phase ZnO under pressure calculated by GGA+U method
Keywords: NiAs phase ZnO; First principle; Optical property; GGA+U; Castep; Pressure;
Structure of benzenethiol monolayer on Pt(1Â 0Â 0)
Keywords: 63.20.dk; 81.16.Dn; Molecular self-assembly; Benzenethiol monolayer; First-principle theory; CASTEP; Pt(1Â 0Â 0) surface;
Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds
Keywords: Solid-state NMR; Arsenic; Antimony; High-field NMR spectroscopy; ADF; CASTEP; DFT;
First-principles study of single intrinsic vacancy formation and its effect on the electronic density states and magnetic moment of V-doped ZnO
Keywords: First principles; Castep; V-doped ZnO; Electronic density states; Magnetic moment
Structure of NO dimer monolayer on Rh(1Â 1Â 1)
Keywords: 63.20.dk; 81.16.Dn; NO dimer monolayer; CASTEP; First-principle theory; Molecular self-assembly;
The structure of self-assembled N2O multilayers
Keywords: CASTEP; N2O multilayer; Density functional theory; First-principle theory;
The characteristics of self-assemble N2O monolayer
Keywords: CASTEP; N2O monolayer; Density functional theory; First-principle theory
First-principles study of LiBaF3 crystals containing interstitial fluoride
Keywords: LiBaF3 crystal; Interstitial fluoride; CASTEP; Absorption spectra; Electronic structure
Recent technique developments and applications of solid state NMR in characterising inorganic materials
Keywords: Inorganic materials; Multinuclear; Review; 1D; one dimensional; 2D; two dimensional; CASTEP; Cambridge serial total energy package; CP; cross polarisation; CSA; chemical shift anisotropy; CT; central transition; DEISM; direct enhancement of integer spin m
First-principles study on electronic structures and absorption spectra for BaWO4 crystal containing barium vacancy
Keywords: 71.20.Ps; 78.20.Ci; 61.72.Ji; 61.72.BbBaWO4 crystal; CASTEP; Electronic structures; Absorption spectra; Barium vacancy
First-principles study on electronic structures and color centers in BaWO4 crystal with barium vacancy
Keywords: 71.20.Ps; 78.20.Ci; 61.72.Ji; 61.72.BbBaWO4 crystal; CASTEP; Electronic structures; Color center; Barium vacancy
Syntheses and crystal structures of Y7Co6Sn23 and RE5Co6Sn18 (RE = Sc, Ho)
Keywords: Polar intermetallics; Solid-state reactions; Crystal structure; Stannide; Band structure calculation; CASTEP
Two semi-empirical approaches for the prediction of oxide ionic conductivities in ABO3 perovskites
Keywords: 87.15.ag; 07.05.KfPerovskites; Conductivity; Electronic structure; CASTEP; Support vector regression
First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy
Keywords: 71.20.Ps; 78.20.Ci; 61.72.Ji; 61.72.Bb; 71.15.MbCaWO4 crystal; CASTEP; Electronic structure; Oxygen vacancy; Absorption spectra
Structure and property correlation for Ag deposition on α-Al2O3-a first principle study
Keywords: Structure and property correlation; Ag deposition; First principle study; Alpha-alumina; Ag atomic packing; CASTEP;