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DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dimmer at different levels of theory.
(2013-06-28)
Calculations of the electronic structure of a stacked dimmer sequence from the D-(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum ...
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations
(Springer, 2014-08-01)
This paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. ...
DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
(Amer Chemical Soc, 2012-11-29)
Periodic DFT/B3LYP calculations for TiO2 anatase bulk were carried out including semiempirical dispersive interactions (DFT-D2) to pure Khon-Sham DFT energy. From this standard methodology, van der Waals (vdW) radii were ...
DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
(Amer Chemical Soc, 2012-11-29)
Periodic DFT/B3LYP calculations for TiO2 anatase bulk were carried out including semiempirical dispersive interactions (DFT-D2) to pure Khon-Sham DFT energy. From this standard methodology, van der Waals (vdW) radii were ...
DFT study of NO Reduction to N2O assisted by a neutral silver atom
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais
(Sociedade Brasileira de Química, 2014)
Structural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated using periodic 2D calculations at density functional theory (DFT) level with B3LYP hybrid functional. The ...
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
Estudio teórico del pirimentanil y la permitrina
(2014-11-06)
El trabajo desarrollado está basado en cálculos computacionales de los compuestos denominados
Pirimetanil y Permetrina; cuyas moléculas son de interés ambiental, debido a las propiedades fisicoquímicas
que poseen. Tanto ...
A DFT study of hydration in neutral and zwitterionic norfloxacin
(Elsevier Science, 2006-12)
Hydration of the fluoroquinolone antibiotic norfloxacin has been examined in B3LYP/6-31+G∗ calculations. The neutral and zwitterionic forms and their one- and two-water complexes have been optimized both as isolated molecules ...
Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais
(Sociedade Brasileira de Química, 2015)