Keywords: Graphene self-switching diodes; Edge functionalization; DFTB;
مقالات ISI (ترجمه نشده)
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Keywords: Ionic liquids; Hydrogen bonds; DFTB; Molecular dynamics; Networks;
Keywords: Dipole; DFTB; DFT; Tight-binding;
Proton-conductive metal-organic frameworks: Recent advances and perspectives
Keywords: 1D; one-dimensional; 2D; two-dimensional; 2DIR; two-dimensional infrared; 3D; three-dimensional; AC; alternating current; adp; adipic acid; AGNES; a time-offlight chopper spectrometer; AIMD; ab initio molecular dynamics; alamox; H4-(S,S)-alamox = N,Nâ²
Keywords: Magnetic exchange interaction; Semi-empirical method; Open-shell; DFTB; PM6;
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: 2D; Two-Dimensional; 2DEG; Two-Dimensional Electron Gas; 2DPS; Two-Dimensionally-Periodic Slab; 3D; Three-Dimensional; AES; Auger Electron Spectroscopy; AFM; Atomic Force Microscopy; ARUPS; Angle-Resolved Ultraviolet Photoemission Spectroscopy; B3LYP; Bec
Keywords: Nanodiamonds (NDs); Doxorubicin (Dox); Convection-enhanced delivery (CED); Glioma; NDs; Nanodiamonds; DOX; Doxorubicin; ND-Dox; DOX coupled with NDs; CED; Convection-Enhanced Delivery; BBB; Blood brain barrier; DFTB; Density functional-based tight binding
Keywords: Water clusters; PAH; Molecular dynamics; DFTB; Infrared;
The interaction between HCHO and TiO2 (1â¯0â¯1) surface without and with water and oxygen molecules
Keywords: Anatase TiO2 (1â¯0â¯1) surface; Water and oxygen; DFTB; Formaldehyde adsorption; Interaction;
Study of atomic arrangements and charge distribution on Si(0â¯0â¯1) surfaces with the adsorption of one Ge atom by DFTB calculations
Keywords: Si; Surface; Computer simulations; DFTB; Ge atom; Adsorbate;
Size dependent content of structural vacancies within TiO nanoparticles: Quantum-chemical DFTB study
Keywords: Titanium monoxide; Structural vacancy; DFTB; TiO nanoparticle;
Stability and electronic properties of oxygen-doped ZnS polytypes: DFTB study
Keywords: ZnS polytypism; DFTB; Wurtzite - zinc blende equilibrium; Polytypic equilibrium; Oxygen impurity; Oxygen in zinc sulphide;
Structure, electronic and optical properties of bilayer anatase nanoribbons
Keywords: Nanobelts; Anatase; Catalysts; XRD; DFTB; Photocatalysis;
Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance
Keywords: DSSC; dye-sensitized solar cells; LUMO; lowest unoccupied molecular orbital; HOMO; highest occupied molecular orbital; FF; fill factor; VOC; open circuit voltage; JSC; short-circuit photocurrent density; ÎGinj; free energy change of electron injection; Î
Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
Keywords: Gold; Silver; Clusters; Global optimization; DFTB;
Atomistic simulation of nanoindentation using the DFTB method
Keywords: Nanoindentation; Simulation; DFTB; Load-displacement-curve; Young's modulus;
Influence of porosity and methyl doping inside silica network: An electron diffraction and DFTB analysis
Keywords: Low-k; Electron diffraction; RDF; DFTB
An efficient method for quantum transport simulations in the time domain
Keywords: Time dependent density functional theory; Quantum transport; Molecular electronics; DFTB;
Density functional theory based treatment of amino acids adsorption on single-walled carbon nanotubes
Keywords: Nanotube devices; Adsorption; Ab initio calculations; Amino acids; DFTB; DFTB-MD
Approximate time-dependent density functional theory
Keywords: Time-dependent density functional theory; TDDFT; DFTB; Ehrenfest dynamics; Quantum dots; Retinal;
A case study in performance evaluation of Density Functional Tight Binding method in two-layer ONIOM method
Keywords: ONIOM; DFTB; Dinuclear titanium complexes;