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New fluorescent bis-dithienylethene (DTE)-based bipyridines as reverse interrupters: Single vs. double photochromism
(Royal Society of Chemistry, 2014)
The synthesis and characterization of a series of fluorescent bis-dithienylethene (DTE)-based bipyridines, where the donor (D) and acceptor (A) groups are located on the same thiophene ring of the DTE unit, and their ...
Ground state properties of alkali and alkaline-earth hydrides
(1987)
The ground state potential energy curves of alkali (LiH to CsH) and alkaline-earth monohydrides (BeH to BaH) have been calculated. A pseudopotential formalism including a core-polarization potential has been used. For the ...
Higher-order derivatives in density-functional theory, especially the hardness derivative ∂η/∂N
(1991)
Several third derivatives of the ground-state electronic energy E with respect to the electron number N and/or the external potential υ, as defined in density-functional theory, are studied. These include the first derivatives ...
Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells
(Royal Society of Chemistry, 2016)
© 2016 the Owner Societies. 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. ...
Glassy state on the undergraduate course in chemistry (physical chemistry).
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Totally Organic Redox-Active pH-Sensitive Nanoparticles Stabilized by Amphiphilic Aromatic Polyketones
(American Chemical Society, 2018)
© 2018 American Chemical Society. Amphiphilic aromatic polymers have been synthesized by grafting aliphatic polyketones with 4-(aminomethyl)benzoic acid at different molar ratios via the Paal-Knorr reaction. The resulting ...
Spectral and Kinetic Study of 3-Styrylquinoxalin-2(1 H)-ones Photoreduced by N-Phenylglycine and Amines
(American Chemical Society, 2019)
The photoreduction by amines and N-phenylglycine, NPG, of six styrylquinoxalin-2(1H)-ones derivatives substituted in the styryl moiety, R-SQ, was studied by using flash photolysis. The photoreaction is initiated via a ...
Effect of Ni and Pd on the geometry, electronic properties, and active sites of copper clusters
(American Chemical Society, 2006)
The geometry, electronic properties, and active sites of copper clusters doped with Ni or Pd atoms, Cun-1M (n = 2-6; M = Ni, Pd) have been investigated using first-principles methods. Planar structures are energetically ...
How Meaningful Is the Halogen Bonding in 1-Ethyl-3-methyl Imidazolium-Based Ionic Liquids for CO2 Capture?
(American Chemical Society, 2018)
© 2018 American Chemical Society. We report on several parameters that can be used to describe the 1-ethyl-3-methyl-4,5-(X2)imidazolium cations (where X = H, Br, and I) within the Canongia-Lopez and Padua Force Field (CL&P) ...
Computational studies of the metal-binding site of the wild-type and the H46R mutant of the copper, zinc superoxide dismutase
(2012)
Impairment of the Zn(II)-binding site of the copper, zinc superoxide dismutase (CuZnSOD) protein is involved in a number of hypotheses and explanations for the still unknown toxic gain of function mutant varieties of CuZnSOD ...