DFT

Photoluminescent properties of ZrO2: Tm3+, Tb3+, Eu3+ powdersd-A combined experimental and theoretical study

25 de fevereiro de 2017 CDMF 0

Writers: L.X. Lovisa and J. Andrés and L. Gracia and M.S. Li and C.A. Paskocimas and M.R.D. Bomio and V.D. Araujo and E. Longo and F.V. Motta Keywords: ZrO2:RE; Photoluminescence; DFT calculations Abstract: Abstract Rare-earth (RE) element-based materials […]

Properties improvement of poly(o-methoxyaniline) based supercapacitors: experimental and theoretical behaviour study of self-doping effect

29 de janeiro de 2017 LAbI UFSCar 0

Writers: Goncalves, R; Christinelli, WA; Trench, AB; Cuesta, A; Pereira, EC Keywords:Supercapacitor; Self-Doping; Transmission Lines; DFT; Conducting Polymer; by-layer films; conducting polymers; electrochemical impedance; polyaniline films; assembled films; spectroscopy; electrodes; energy; polymerization; approximation Abstract: Conducting polymers (CP) […]

An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles

29 de janeiro de 2017 LAbI UFSCar 0

Writers: La Porta, FA; Nogueira, AE; Gracia, L; Pereira, WS; Botelho, G; Mulinari, TA; Andres, J; Longo, E Keywords: ZnS; Nanoparticles; Microwave-assisted solvothermal method; DFT; Photocatalysis; Photoluminescence Abstract: From the viewpoints of materials chemistry and physical chemistry, crystal […]

Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes

22 de janeiro de 2016 CDMF 0

Writers: Naiara L. Marana, Anderson R. Albuquerque, Felipe A. La Porta, Elson Longo, Julio R. Sambrano Keywords: ZnO nanotubes; DFT; Strain energy Abstract: Periodic density functional theory calculations with the B3LYP hybrid functional and all-electron […]

Europium doped zinc sulfide: a correlation between experimental and theoretical calculations

18 de agosto de 2014 Rose Portasio 0

Writers: Mateus M. Ferrer, Yuri V. B. de Santana, Cristiane W. Raubach, Felipe A. La Porta, Amanda F. Gouveia, Elson Longo, Julio R. Sambrano Keywords: B3LYP; DFT; Doping process; Eu; Microwave; Photoluminescence; ZnS Abstract: This paper presents the […]

Sulfonamide-metal complexes endowed with potent anti-Trypanosoma cruzi activity

21 de fevereiro de 2013 Rose Portasio 0

Writers: Zahid H. Chohan, Marcelo Zaldini Hernandes, Fabricio R. Sensato, Diogo Rodrigo Magalhaes Moreira, Valéria Rego Alves Pereira, Juliana Kelle de Andrade Lemoine Neves, Andresa Pereira de Oliveira, Beatriz Coutinho de Oliveira & Ana Cristina Lima […]

Decay of photo-induced conductivity in Sb-doped SnO2 thin films, using monochromatic light of about bandgap energy

29 de setembro de 2012 Rose Portasio 0

Writers: E.A. Florianoa, L.V.A. Scalvi, J.R. Sambrano, A. de Andrade Keywords: Tin dioxide; Electronic structure; Electrical conductivity; Sol–gel; Thin films Abstract: Doping tin dioxide (SnO2) with pentavalent Sb5+ ions leads to an enhancement in the electrical conductivity of […]