Grupo de Simulação Química - Group of Chemical Simulation - GSQ

The functionalization of solid-state materials through magnetic doping improves the electronic and chemical properties, such as diluted magnetic materials. The application of functional materials in new devices depends on bandgap modulation and on correlations with the dopant configuration in the lattice. The Density Functional Theory/B3LYP investigation was performed on ZnO material with Ni doping at 6% and 12% concentrations to evaluate the possibility of magnetic engineering by modulating the ground magnetic state via the Ni–Ni distance, controlled by the super-exchange effect. Ni-doping is thermodynamically stable upon formation and favors Ni aggregation with low Ni–Ni distances from the entropic factor. Magnetic doping in the material provides important chemical properties, such as a reduction in the band gap and, consequently, the activation of optical properties. Also, quantum models indicate that the modulation between the magnetic state and the band gap is indicative of optical–magnetic coupling, which short Ni–Ni distances favor antiferromagnetic ordering, while long distances favor the ferromagnetic ordering. This changes the material's catalytic behavior, improving reactive oxygen species formation and H evolution.

The world research for renewable energy sources is essential to improving the life quality in urban areas, environmental conservation, and increasing energy conversion effectiveness. In this context, advanced materials with superior conductive phenomena are essential to decrease the loss of energy during the electrical transmission in wires from the energy sources. To reach these aims, solid-state materials with lamellar structures can be investigated as exciting candidates for wires of low thermal dissipation from superconductive effect because of their unusual electronic structure. In these materials, the short and long distances physical interactions among the layers determine the atomic distributions and chemical bonding formation, modulating the properties. One of the most relevant examples of this class of materials is the transition metal dichalcogenides (TMD), which present semiconductor and superconductor behaviors in lamellar structures formed by a transition metal (M) and chalcogenide (X) atoms in an MX2 stoichiometry. Into each lamella, there are M-X covalent bonds to sustain the chemical structure, while van der Waals forces connect the lamellas promoting high intramolecular spaces responsible for the modulation of the conductive property. Furthermore, there are [MX6] regular octahedra in P-3m1 space group (1T phase) and trigonal prismatic clusters in P63/mmc space group (2H phase). In this chapter, the electronic and conductive properties of the TiSe2 material is discussed from a theoretical point of view based on the quantum approach of the Density Functional Theory (DFT) describing the influence of the Fe-doping change on the superconductor profile.

https://link.springer.com/chapter/10.1007/978-3-031-46545-1_4

Cancer is one of the most ancient disease known to humanity and its treatment remains complex and difficult. In the 1960 decade, studies and applications of coordination complexes are very promising in cancer treatment and a wide class of complexes were developed. Among the complexes, Ru-complexes are notorious for chemical properties that mimic Fe atoms properties in human metabolism further present a wide possibility of functional ligands. Ru (II)-η6-p-cymene-trifluorbenzylphosfone complex (Ru-cyTPh) is compose by p-cymene ligand that stabilizes Ru oxidation states and charge transfer mechanism, and phosphine ligand that is widely studied by large range of modification in structure. The DFT/B3LYP of Ru-cyTPh investigated the molecular stability of the molecule and frontier orbital interaction with Guanine-Cytosine (G-C) and Adenine-Thymine (A-T) nitrogenous basis pair. Electronic characterization by Pearson theory and Koopman theorem, predicts that Ru-cyTPh interacts with G-C basis pair specifically with Guanine molecule which reduces Ru-complex.

https://link.springer.com/chapter/10.1007/978-3-032-09149-9_5

O encerramento eo primeiro Eorkshop em Python. Todos sobreviveram!
Agradescemos a todos os participantes pela companhia e dedicação nos três dias de evento.

O I Workshop vai ocorrer do dia 15 ao dia 17 de outubro, e aqui esta o cronograma de atividades do evento. As inscrições ainda estão abertas par participação, que conta com certificado de horas!

Bem-vindos ao I WorkPyQuim! Um workshop sobre ferramentas python para a Ciência e a Química! Serão realizadas apresentações e práticas em computadores disponíveis para a aprendizagem.
Participem!
Inscrições limitadas a 20 vagas devido ao número de computadores.

No XIII Simpoquim, o GSQ teve premiados. Parabéns aos pós-graduandos .g.r ! Os trabalhos foram sobre a abordagem dos orbitais cristalinos no modelo de supertroca no CaFeO3 e as estruturas bulk e superfície do FeTiO3.

Quer conhecer a supercondutividade? E a levitação?

https://www.youtube.com/watch?v=a_IyVh-m-0c

Parabéns aos pesquisadores
Carolyn R. Bertozzi
Stanford University, CA, USA

Morten Meldal
University of Copenhagen, Denmark

K. Barry Sharpless
Scripps Research, La Jolla, CA, USA

MLA style: The Nobel Prize in Chemistry 2022. NobelPrize.org. Nobel Prize Outreach AB 2022. Thu. 6 Oct 2022.

Live, vamos participar!!!

PAPO DE SEXTA FIRE: AS RELAÇÕES CIENTÍFICAS/ TECNOLÓGICAS ENTRE A QUÍMICA E A FÍSICA Salve, pessoas! Sejam bem-vindos(as) a mais uma live no canal! Se você é novo aqui, não deixe de se INSCREVER e compartilhar com seus amigos para apoiar o no...

https://youtu.be/9NtNwhjnF4U

Simulação de materiais: ferramentas e aplicações Métodos computacionais empregados para investigar as propriedades estruturais e eletrônicas dos materiais e as suas aplicações.