Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Katia Julia de Almeida"'
Autor:
Katia Julia de Almeida
Publikováno v:
Biblioteca Digital de Teses e Dissertações da UFMGUniversidade Federal de Minas GeraisUFMG.
Cálculos da teoria do funcional de densidade (DFT) foram empregados para investigar a atividade catalítica e as propriedaes espectroscópicas de alguns sistemas moleculares contendo metais de transição. Na primeira parte deste trabalho, a reativi
Externí odkaz:
http://hdl.handle.net/1843/SFSA-86EQ4H
Autor:
Vanuzia Rodrigues Fernandes Ferreira, Isabela Aparecida Militani, Katia Julia de Almeida, Allan da Silva Lunguinho, Adelir Aparecida Saczk, Marisa Ionta, Guilherme Álvaro Ferreira da Silva, Fabiana Silva Felix, David Lee Nelson, Maria das Graças Cardoso
Publikováno v:
ACS Food Science & Technology. 3:350-360
Autor:
Josefina Aparecida de Souza, Francielli D’Carlos Cravo, David Lee Nelson, Rafaella Hilda Zaniti Souza, Stephano Daniel Santos, Éllen Cristina de Souza, Katia Julia de Almeida, Gabriela Fontes Alvarenga, Wilder Douglas Santiago, Maria das Graças Cardoso, Renan Elan da Silva Oliveira, Allan da Silva Lunguinho, Richard Bispo Barbosa
Publikováno v:
American Journal of Plant Sciences. 10:339-350
The present work sought to characterize the cyanogenic glycoside dhurrin in five sugarcane varieties and to determine its possible relationship with the formation of ethyl carbamate in cachaca. For each variety, methanol, ethyl acetate and hexane ext
Autor:
Zilvinas Rinkevicius, Hans Ågren, Kenneth Ruud, Corneliu I. Oprea, Katia Julia de Almeida, Olav Vahtras
Publikováno v:
Journal of chemical theory and computation. 4(11)
A new approach for the evaluation of the leading-order relativistic corrections to the electronic g tensors of molecules with a doublet ground state is presented. The methodology is based on degenerate perturbation theory and includes all relevant co
Autor:
Håkan Wilhelm Hugosson, N. Arul Murugan, Amary Cesar, Zilvinas Rinkevicius, Hans Ågren, Olav Vahtras, Katia Julia de Almeida
Publikováno v:
Phys. Chem. Chem. Phys.. 11:508-519
We have performed Car-Parrinello molecular dynamics simulations at ambient conditions for four-, five- and six-coordinated Cu(II) aqua complexes. The molecular geometry has been investigated in terms of Cu-O, Cu-H bond lengths and O-Cu-O bond angles
Autor:
Håkan Wilhelm Hugosson, Zilvinas Rinkevicius, Hans Ågren, Amary Cesar Ferreira, Katia Julia de Almeida
Publikováno v:
Chemical Physics. 332:176-187
In this paper we report density functional theory calculations of the electronic g-tensor and hyperfine coupling constants of the copper dication in sixfold- and fivefold-coordination models of the first aqueous solvation sphere. The obtained results
Autor:
Drielly A. Paixão, Leticia P. de Oliveira, Pedro Ivo da S. Maia, Victor M. Deflon, Zumira A. Carneiro, Katia Júlia de Almeida, Norberto P. Lopes, Marcos Pivatto, Joana Darc S. Chaves, Sérgio de Albuquerque, Mauro V. de Almeida, Silvana Guilardi, Wendell Guerra
Publikováno v:
Journal of Saudi Chemical Society, Vol 22, Iss 7, Pp 809-815 (2018)
We report here the characterization of two new polymeric copper(II) complexes containing 2-chlorobenzhydrazide (2-CH) and two N,N-donor ligands, namely, 1,10-phenanthroline (phen) and 4-4′-dimethoxy-2-2′-bipyridine (dmb). The structure of a new p
Externí odkaz:
https://doaj.org/article/50a25a530dff40b9b162054267f5a88a
Publikováno v:
The Journal of Chemical Physics. 129:064109
The density functional restricted-unrestricted approach for treatments of spin polarization effects in molecular properties using spin restricted Kohn-Sham theory has been extended from linear to nonlinear properties. It is shown that the spin polari
Autor:
Priscila Teixeira Cota
Publikováno v:
Repositório Institucional da UFMG
Universidade Federal de Minas Gerais (UFMG)
instacron:UFMG
Universidade Federal de Minas Gerais (UFMG)
instacron:UFMG
O sistema água-álcool é uma solução não ideal, apresentando propriedades termodinâmicas anômalas, como, por exemplo, densidade, viscosidade, entalpia molar. Neste presente trabalho medimos o tempo de relaxação spin-rede (T1) dos núcleos de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______3056::925215dcbec4cabe97795c00799041ff