Keywords: Halide salts; Secondary amine; Hydrogen bonding; Analytical characterisations; DFT-D3;
مقالات ISI (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: CCSD(T)/CBS; Potential energy surface; DFT-D3; Naphthalene dimer; Azulene dimer;
Keywords: Noncovalent interactions; Dispersion correction; Nonlocal correction; DFT-D3; DFT-NL;
Keywords: Graphene; Adsorption; Diatomic molecules; DFT-D3; DOS;
Keywords: Shale gas; Kerogen; DFT-D3; Adsorption; Methane;
Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: Effects of electrostatic interactions and oxygen functionalities
Keywords: Competitive adsorption; Coalbed methane; GCMC; DFT-D3; ECBM;
Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation
Keywords: Adsorption; DFT-D3; Phenol; Functionalized CNTs; Water treatment;
Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24) on the detection and adsorption of Tabun molecule: DFT and TD-DFT study
Keywords: Tabun; Adsorption; Sensing; Nanocage; DFT-D3; TD-DFT;
DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages
Keywords: Ulfur mustard; Adsorption; Detection; Nanocage; DFT-D3; TD-DFT;
Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach
Keywords: Oâ¯O interactions; CHâ¯O interactions; QTAIM; X-ray diffraction; DFT B3LYP; DFT-D3;
Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study
Keywords: Imidazole; Interaction; Au(111) surface; Adsorbed sites; DFT; DFT-D3; Zeolitic imidazole framework (ZIF);
The effect of density functional dispersion correction (DFT-D3) on lignans
Keywords: Lignan; DFT-D3; Dispersion;
Conformational and vibrational analyses of meta-tyrosine: An experimental and theoretical study
Keywords: Meta-tyrosine; Raman spectrum; SMD solvent model; Amino acid; DFT-D3
Accurate theoretical description of the M-PNR2 bonds in phosphinidene complexes of manganese and rhenium [(CO)5M-PNR2]+ (R = Me, iPr, tBu) and [(PMe3)(CO)4M-PNiPr2]+: A DFT-D3 study
Keywords: DFT; DFT-D3; Phosphinidene; Electrophilic; Manganese; Rhenium;
TDDFT study of UV–vis spectra of permethrin, cypermethrin and their beta-cyclodextrin inclusion complexes: A comparison of dispersion correction DFT (DFT-D3) and DFT
Keywords: Beta-cyclodextrin; Inclusion complex; UV–vis spectrum; DFT-D3
Harmonic and anharmonic analysis of the IR and Raman spectrum of macrocyclic dioxopolyamine
Keywords: Macrocyclic dioxopolyamine; Vibrational spectrum; Harmonic and anharmonic approximations; DFT-D3
Quantum chemical studies on adsorption of CO2 on nitrogen-containing molecular segment models of coal
Keywords: Coal surface model; Carbon dioxide; DFT-D3; Adsorption;
Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)
Keywords: Coal surface; Coronene; Methane; Adsorption; DFT-D3;