Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

Made available in DSpace on 2018-12-11T16:41:31Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-02-01Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Structural, elastic and thermodynamic properties of the orthorhombic CaSnO3 perovskite are theoretically investigated at the ab initio level as a function of temperature and pressure. Harmonic and quasi-harmonic lattice dynamical calculations are performed with the Crystal program, by explicitly accounting for thermal expansion effects and by exploring the effect of several DFT functionals. The anisotropic, directional elastic response of the system is characterized up to 20 GPa of pressure. The thermal lattice expansion and elastic bulk modulus are described at simultaneous temperatures up to 2000 K and pressures up to 20 GPa. The Gibbs free energy of formation of CaSnO3 from CaO and SnO2 as a function of temperature is also addressed by means of fully converged phonon dispersion calculations on the three systems.Laboratório de Combustíveis e Materiais INCTMN-UFPB Universidade Federal da ParaíbaGrupo de Modelagem e Simulação Molecular INCTMN-UNESP São Paulo State UniversityDipartimento di Chimica Università di Torino and NIS Nanostructured Interfaces and Surfaces Centre of Excellence, Via Giuria 5Grupo de Modelagem e Simulação Molecular INCTMN-UNESP São Paulo State UniversityFAPESP: 2013/07296-2FAPESP: 2013/19289-

Overview of the Alliance for Cellular Signaling

The Alliance for Cellular Signaling is a large-scale collaboration designed to answer global questions about signalling networks. Pathways will be studied intensively in two cells-B lymphocytes (the cells of the immune system) and cardiac myocytes-to facilitate quantitative modelling. One goal is to catalyse complementary research in individual laboratories; to facilitate this, all alliance data are freely available for use by the entire research community.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/62977/1/nature01304.pd

Therapeutic efficacy in a hemophilia B model using a biosynthetic mRNA liver depot system

DNA-based gene therapy has considerable therapeutic potential, but the challenges associated with delivery continue to limit progress. Messenger RNA (mRNA) has the potential to provide for transient production of therapeutic proteins, without the need for nuclear delivery and without the risk of insertional mutagenesis. Here we describe the sustained delivery of therapeutic proteins in vivo in both rodents and non-human primates via nanoparticle-formulated mRNA. Nanoparticles formulated with lipids and lipid-like materials were developed for delivery of two separate mRNA transcripts encoding either human erythropoietin (hEPO) or factor IX (hFIX) protein. Dose-dependent protein production was observed for each mRNA construct. Upon delivery of hEPO mRNA in mice, serum EPO protein levels reached several orders of magnitude (>125 000-fold) over normal physiological values. Further, an increase in hematocrit (Hct) was established, demonstrating that the exogenous mRNA-derived protein maintained normal activity. The capacity of producing EPO in non-human primates via delivery of formulated mRNA was also demonstrated as elevated EPO protein levels were observed over a 72-h time course. Exemplifying the possible broad utility of mRNA drugs, therapeutically relevant amounts of human FIX (hFIX) protein were achieved upon a single intravenous dose of hFIX mRNA-loaded lipid nanoparticles in mice. In addition, therapeutic value was established within a hemophilia B (FIX knockout (KO)) mouse model by demonstrating a marked reduction in Hct loss following injury (incision) to FIX KO mice

Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais

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 Grimme dispersion correction (DFT/B3LYP-D*) was included to better reproduce structural features. The electronic properties were discussed based on the band gap energy, and proved dependent on surface termination. Surface energies ranged from 0.80 to 2.07 J/m², with the stability orders: (101) > (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

A systematic study of TiO2 anatase, Ce-doped TiO2 anatase with 2.8 and 5.6% dopant concentration and of the systems resulting from oxygen vacancy formation has been carried out by means of periodic density functional theory based calculations using PBE, PBE+U, and hybrid functionals. For each approach, several situations are considered for the oxygen vacancy formation, differing on the position of the removed oxygen or on the resulting electronic structure. The hybrid B3LYP functional and PBE+U approaches provide a physically meaningful description of localized d and f electrons in Ti3+ and Ce3+ species, respectively. Nevertheless, quasi-degenerate solutions were encountered featuring either fully localized spin (simple and split) or partially localized spin. Although standard PBE calculations result always in fully (unphysical) delocalized solutions, the most stable geometry thus predicted, in which Ce is six-coordinated and V-O folded by 3[TiO5], is in agreement with the B3LYP and PBE+U results. The present work provides compelling evidence that the remarkable catalytic properties of these systems partially arise from the facilitated oxygen vacancy (V-O) formation triggered by the Ce dopant, which is further enhanced when dopant concentration is increased.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq