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In the search for a pharmacological answer to treat Chagas disease, eight metal complexes with two bioactive bisphosphonates, alendronate (Ale) and pamidronate (Pam), were described. Complexes of the formula [M(2)(II)(Ale)(4)(H(2)O)(2)]·2H(2)O, with M = Cu, Co, Mn, Ni, and ([CuPam]·H(2)O)(n) as well as [M(II)(Pam)(2)(H(2)O)(2)]·3H(2)O, with M = Co, Mn and(More)
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons in the presence of stress by applying density functional theory within the GGA-PBE (generalized gradient approximation-Perdew-Burke-Ernzerhof) approximation. The uniaxial stress is applied along the periodic direction, allowing a unitary deformation in(More)
The title compound, [Cu(2)(C(15)H(13)O(3))(4)(C(3)H(7)NO)(2)], is formed by the chelate coordination of four racemic fenoprofenate (fenoprofenate is 2,3-phenoxyphenyl propionate) anions and two dimethyl-formamide mol-ecules to two copper(II) ions, building a paddle-wheel dinuclear mol-ecule. The distorted square-pyramidal coordination of each Cu(II) atom is(More)
Here, we intend to review those patents related with the technology of dye sensitized solar cells. In particular we discuss patents and papers that enable metal oxide layer to be more controllable and feasible for applications, and new and innovative dyes, sensitizers and electrolytes with promising features. Finally various methods were reviewed for(More)
Herein, we investigate the chemisorption of hydrogen on double wall carbon nanotubes (DWCNT) employing density functional theory and periodic boundary conditions. In agreement with recent investigations based on Lennard-Jones potentials, we found that the (n,m)@(n+9,m) combination is favored for tubes with small diameters. The C-H binding energies(More)
Ab initio calculations using density functional theory (DFT) have been performed in order to study defects in graphene. The structural distortions that can be observed when multi-atom vacancies are created in graphene and the net magnetic moment that can eventually appear are characterized for a variety of vacancy sizes and shapes. We conclude that the(More)
(Acetonitrile-1κN)[μ-1H-benzimidazole-2(3H)-thione-1:2κ(2)S:S][1H-benzimidazole-2(3H)-thione-2κS]bis(μ-1,1-dioxo-1λ(6),2-benzothiazole-3-thiolato)-1:2κ(2)S(3):N;1:2κ(2)S(3):S(3)-dicopper(I)(Cu-Cu), [Cu(2)(C(7)H(4)NO(2)S(2))(2)(C(7)H(6)N(2)S)(2)(CH(3)CN)] or [Cu(2)(tsac)(2)(Sbim)(2)(CH(3)CN)] [tsac is thiosaccharinate and Sbim is(More)
Four novel Re(II) complexes of formula NBu4[Re(NO)Br4(L)] [NBu4(+) = tetra-n-butylammonium cation and L = pyridine (1), pyrazine (2), pyrimidine (3), pyridazine (4)] have been prepared by a substitution reaction involving NBu4[Re(NO)Br4(EtOH)] and L. Their crystal structures have been determined by single crystal X-ray diffraction. They are all mononuclear(More)
Herein, we investigate sulfur substitutional defects in single-walled carbon nanotubes (SWCNTs) and graphene by using first-principles calculations. The estimated formation energies for the (3,3), (5,5), and (10,0) SWCNTs and graphene lie between 0.9 and 3.8 eV, at sulfur concentrations of 1.7-4 atom %. Thus, from a thermodynamic standpoint, sulfur doping(More)
We present simulation results for the one-dimensional random deposition of two annihilating species A and B, falling with probabilities p and q (p+q=1), which then react to produce an inert product, i.e., A+B-->0. Two different annihilation rules are defined: top annihilation and nearest-neighbor annihilation (NNA), leading to distinct scaling behaviors. In(More)