Results 201 to 210 of about 297,991 (240)
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A DFT calculation on nonenzymatic degradation of isoaspartic residue
Journal of Molecular Modeling, 2021βAsp is an isomer of Asp that can be formed by either deamidation of Asn or isomerization of Asp and known as biological clock. The presence of βAsp affects the proteolytic stability of the protein. Formation of the isomerized Asp plays a diverse and crucial role in aging, cancer, autoimmune, neurodegenerative, and other diseases.
Wichien Sang-aroon +3 more
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DFT Calculation of the Solid Acidity
2010Density functional theory (DFT) is applied to calculate the ammonia desorption energies on zeolites with various framework types and Y zeolites with various exchange cations. The calculated desorption energy is in good agreement with the ammonia IRMS-TPD measurements. Relationships between the acid strength and geometric parameters are found.
Naonobu Katada, Kazu Okumura, Miki Niwa
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Crystal structure and DFT calculations of andrographiside
Journal of Molecular Structure, 2010Abstract Crystal and molecular structure of a labdane diterpenoid glucoside, andrographiside (1) is determined from 2D-NMR and X-ray diffraction data. The 2D-NMR study indicates that the carbohydrate moiety is in β-linkage and the sugar moiety is linked to C-19 of the aglycon.
Tanusree Kar +2 more
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DFT calculation of hydrothermal mechanism on preparation of MoS2
Journal of Molecular Modeling, 2020Basing on the simplest hydrothermal system containing deionized water, hexa-ammonium molybdate, and thiourea, hydrothermal mechanism on preparation of MoS2 was studied by DFT calculation. Hydrothermal process was divided into four steps which covered ionization equilibrium, the hydrolysis of CS(NH2)2, the formation of intermediates, and the formation ...
Xuefeng Wang +7 more
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DFT Calculation of Glycine with Methanols Clusters
Chinese Journal of Chemical Physics, 2009Density functional theory (DFT) calculations are reported for the structures of neutral and zwitterionic glycine-(CH3OH)n where n = 16. Initial geometries of the clusters of neutral and zwitterionic glycine with 16 methanol molecules are fully optimized at B3LYP/631+G* level of theory.
Yongjun Hu, Da Xing, Hao Zou
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Vibrational spectra and DFT calculations of squalene
Journal of Molecular Structure, 2013Abstract The isoprenoid compound squalene is a building block molecule for the production of essential cellular molecules such as membrane sterols, has several therapeutic activities including anticancer properties, and has commercial applications for a variety of industries including the production of cosmetics.
Jaan Laane +3 more
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Assessing calculated DFT properties
Science, 2014Catalysis Density functional theory (DFT) is now widely used to calculate molecular and material properties. DFT's reliability is usually assessed by comparison with experimental values and higher-level theoretical methods. Medford et al. used the BEEF-vdW, an exchange-correlation density functional tailored for surface chemistry, and looked at ...
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DFT Calculations of a Metal-TCNE Complex
AIP Conference Proceedings, 2007For V[TCNE](x) y(solvent) (TCNE = tetracyanoethylene), the first room-temperature molecular magnet, the mechanism for the strong exchange coupling in the family M[TCNE](x) y(solvent) has remained a ...
Corneliu I. Oprea +2 more
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Effective Core Potentials for DFT Calculations
The Journal of Physical Chemistry, 1995Effective core potentials have been generated for Ti and Ni using atomic density functional theory (DFT) wave functions within the local density approximation. We find that these effective potentials give good agreement between all-electron and valence-electron calculations in TiF{sub 4} and Ni(CO){sub 4} for both the local-density (S-VWN) and the ...
Thomas V. Russo +2 more
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WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION [PDF]
Surface Review and Letters, 2012 The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.
CHUNSHAN HE, ZHIBING LI, WEILIANG WANG
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