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Theoretical and experimental study of a new thiosulfonate derivative: Methyl trifluoromethanethiosulfonate, CF3SO2SCH3. Conformational transferability in CX3SO2S-R compounds
(Elsevier Science Sa, 2017-01)
Methyl trifluoromethanethiosulfonate, CF3SO2SCH3, was synthesized and characterized by 13C NMR, 19F NMR, and vibrational spectroscopy. This structural study was supported by MP2 and DFT (B3LYP and MPW1PW91) calculations, ...
Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2
(Elsevier B.V., 2002-06-10)
The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP ...
Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2
(Elsevier B.V., 2002-06-10)
The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP ...
Electric field gradient study on pure and Cd-doped In(111) surfaces: Correlation between experiments at the atomic scale and first-principles calculations
(American Physical Society, 2019-05-20)
We present a complete all-electron density functional theory/ab initio study of structural and electronic properties at pure In(111) and Cd-doped In(111) surfaces, enabling a deep analysis of the electric field gradient ...
Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study
(TAYLOR & FRANCIS LTD, 2003)
Ab initio SCF and DFT(B3LYP) calculations are performed with 6-311G** basis sets for obtaining insights into molecular internal rotations in HXNX (X=O,S), different vibrational modes in water and double proton transfer ...
Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells†
(Royal Society of Chemistry, 2016)
Solar power is a strong alternative to the currently used fossil fuels in order to satisfy the world's energy needs. Among them, dye-sensitized solar cells (DSSC) represent a low-cost option. Efficient and cheap dyes are ...
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...
Structural properties and FTIR-Raman spectra of the anti-hypertensive clonidine hydrochloride agent and their dimeric species
(Elsevier Science, 2017-04)
The structural and vibrational properties of the α-adrenergic agonist clonidine hydrochloride agent and their anionic and dimeric species were studied combining the experimental FT-IR and Raman spectra in solid phase with ...