Keywords: DFT دوره ای; Adsorption; Clay materials; Periodic DFT; LECA; Pharmaceuticals; Exfoliated vermiculite;
مقالات ISI DFT دوره ای (ترجمه نشده)
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Keywords: DFT دوره ای; Layered double hydroxides; Ostwald ripening; Hydrogeochemical modeling; Periodic DFT
Keywords: DFT دوره ای; Phosphate adsorption; Goethite; Al-goethite; Periodic DFT
Keywords: DFT دوره ای; 1,3-Butadiene; Partial hydrogenation; Pd–Ni surfaces; Periodic DFT
Adsorption of hydrogen and hydrogen-containing gases on Pd- and Ag-single atoms doped on anatase TiO2 (1â¯0â¯1) surfaces and their sensing performance
Keywords: DFT دوره ای; Pd-doped and Ag-doped; Adsorption energy; Anatase TiO2 (1â¯0â¯1); Periodic DFT; Hydrogen-containing gases; Sensing materials;
Distribution of open sites in Sn-Beta zeolite
Keywords: DFT دوره ای; Sn-Beta zeolite; Periodic DFT; Adsorption; NH3; Pyridine; Acetonitrile; BMEAXVUNQIDSEW-MJHFEQIFSA-M; MGLRPZQAPQQVJO-VXEDBKRFSA-M; XWDQWQAJHFNVIZ-VXEDBKRFSA-N; GMNVPHULSHDKPP-SMVIRAOSSA-M; MFJJPPQKKBPERA-VXEDBKRFSA-M; LXWOODABVJZMFM-SMVIRAOSSA-M; PFTKHAVLY
Adsorption of hydrogen molecule on noble metal doped on oxygen-vacancy defect of anatase TiO2(101) surface: Periodic DFT study
Keywords: DFT دوره ای; Binding energy; Adsorption energy; Oxygen vacancy anatase TiO2(101) surface; Noble metal-doped defective TiO2; Periodic DFT;
DFT study of the molecular and crystal structure and vibrational analysis of cisplatin
Keywords: DFT دوره ای; Alpha- and beta cisplatin; Periodic DFT; Modeling; IR and Raman spectra;
Radiation effects on crystalline l-asparagine, revisited: Radical formation by EMR and periodic DFT after X-irradiation at 275 K
Keywords: DFT دوره ای; l-asparagine; Radiation chemistry; EPR spectroscopy; ENDOR; Single crystals; Periodic DFT
Adsorption thermodynamics of C1–C4 alcohols in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22
Keywords: DFT دوره ای; Periodic DFT; Alcohol adsorption; Oxonium ions; Thermodynamics; Zeolites; Shape selectivity; Acid strength; Hydrogen bond; Electrostatic interactions
Location and acidity of Brønsted acid sites in isomorphously substituted LTL zeolite: A periodic density functional study
Keywords: DFT دوره ای; LTL zeolite; Isomorphous substitution; Periodic DFT; Brønsted acid; Acid strength
First-principles investigation of adsorption of N2O on the anatase TiO2 (1 0 1) and the CO pre-adsorbed TiO2 surfaces
Keywords: DFT دوره ای; N2O adsorption; CO adsorption; Oxygen vacancy; Anatase TiO2 (1 0 1); Mars–van Krevelen mechanism; Periodic DFT
Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?
Keywords: DFT دوره ای; Chromium; Zeolite; Periodic DFT; FT-IR; DR UV–vis
DFT investigation of CO oxidation over Mg exchanged periodic zeolite models
Keywords: DFT دوره ای; Oxidation; Carbon monoxide; Alkaline earth cation; Zeolite; MOR; Periodic DFT;
D-Ï-A organic dyes with carbazole as donor for dye-sensitized solar cells
Keywords: DFT دوره ای; Carbazole; Donor-pi-acceptor dyes; DSSC; Charge transfer; TD-DFT; Periodic DFT;
Novel 1,3,4-oxadiazole derivatives as efficient sensitizers for dye-sensitized solar cells: A combined experimental and computational study
Keywords: DFT دوره ای; DSSC; Donor–π–acceptor dyes; Oxadiazole; Charge transfer; TD-DFT; Periodic DFT
Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER
Keywords: DFT دوره ای; CO adsorption; Dual cation sites; Na-FER; Periodic DFT; Variable-temperature FTIR; Zeolites
Vibrational dynamics in short, strong symmetric hydrogen bonds: General considerations and two examples
Keywords: DFT دوره ای; 63.20.Ry; 63.20.Dj; 63.20.−e; 61.12.Ex; 31.15.Ew; 82.30.RsInelastic neutron scattering; Periodic DFT; Hydrogen bonds
Distribution of Brønsted acid sites on beta zeolite H-BEA: A periodic density functional theory calculation
Keywords: DFT دوره ای; H-BEA; Periodic DFT; Brønsted acid site; Hydrogen bond; Acid site distribution
Vibrational spectroscopy using inelastic neutron scattering: Overview and outlook
Keywords: DFT دوره ای; Neutron scattering; INS; Periodic DFT; Hydrogen bonds