Structural Model Proposition and Thermodynamic and Vibrational Analysis of Hydrotalcite-Like Compounds by DFT Calculations
Costa, Deyse G, Rocha, Alexandre B, Diniz, Renata, Souza, Wladmir F, Chiaro, Sandra Shirley X, Leitão, Alexandre A
Published in Journal of physical chemistry. C (26.08.2010)
Published in Journal of physical chemistry. C (26.08.2010)
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Journal Article
Ab initio simulation of changes in geometry, electronic structure, and Gibbs free energy caused by dehydration of hydrotalcites containing Cl⁻ and CO₃²⁻ counteranions
Costa, Deyse G, Rocha, Alexandre B, Souza, Wladmir F, Chiaro, Sandra Shirley X, Leitão, Alexandre A
Published in The journal of physical chemistry. B (07.04.2011)
Published in The journal of physical chemistry. B (07.04.2011)
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Journal Article
Structural Metastability and Fermi Surface Topology of SrAl2Si2
Strikos, Stamatios, Joseph, Boby, Alabarse, Frederico G, Valadares, George, Costa, Deyse G, Capaz, Rodrigo B, ElMassalami, Mohammed
Published in Inorganic chemistry (20.12.2021)
Published in Inorganic chemistry (20.12.2021)
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Journal Article
Structural Metastability and Fermi Surface Topology of SrAl 2 Si 2
Strikos, Stamatios, Joseph, Boby, Alabarse, Frederico G, Valadares, George, Costa, Deyse G, Capaz, Rodrigo B, ElMassalami, Mohammed
Published in Inorganic chemistry (20.12.2021)
Published in Inorganic chemistry (20.12.2021)
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Journal Article
n-Diamondynes: Expanding the family of carbon allotropes
Costa, Deyse G., Henrique, Fábio J.F.S., Oliveira, Felipe L., Capaz, Rodrigo B., Esteves, Pierre M.
Published in Carbon (New York) (01.09.2018)
Published in Carbon (New York) (01.09.2018)
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Journal Article
Ab Initio Study of Reaction Pathways Related to Initial Steps of Thermal Decomposition of the Layered Double Hydroxide Compounds
Costa, Deyse G, Rocha, Alexandre B, Souza, Wladmir F, Chiaro, Sandra Shirley X, Leitão, Alexandre A
Published in Journal of physical chemistry. C (28.06.2012)
Published in Journal of physical chemistry. C (28.06.2012)
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Journal Article
Comparative Structural, thermodynamic and electronic analyses of ZnAlAn− hydrotalcite-like compounds (An−Cl−, F−, Br−, OH−, CO32− or NO3−): An ab initio study
Costa, Deyse G., Rocha, Alexandre B., Souza, Wladmir F., Chiaro, Sandra Shirley X., Leitão, Alexandre A.
Published in Applied clay science (01.02.2012)
Published in Applied clay science (01.02.2012)
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Journal Article
Resonance Raman spectroscopy characterization of linear carbon chains encapsulated by multi-walled carbon nanotubes
Moura, Thiago A., Neves, Wellington Q., Alencar, Rafael S., Kim, Y.A., Endo, M., Vasconcelos, Thiago L., Costa, Deyse G., Candiotto, Graziâni, Capaz, Rodrigo B., Araujo, Paulo T., Souza Filho, Antonio G., Paschoal, Alexandre R.
Published in Carbon (New York) (01.08.2023)
Published in Carbon (New York) (01.08.2023)
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Journal Article
Structural and Energetic Analysis of MgxM1−x(OH)2 (M = Zn, Cu or Ca) Brucite-Like Compounds by DFT Calculations
COSTA, Deyse G., ROCHA, Alexandre B., SOUZA, Wladmir F., CHIARO, Sandra Shirley X., LEITÃO, Alexandre A.
Published in Journal of physical chemistry. C (24.07.2008)
Published in Journal of physical chemistry. C (24.07.2008)
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Journal Article
Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl − and CO 3 2− Counteranions
Costa, Deyse G., Rocha, Alexandre B., Souza, Wladmir F., Chiaro, Sandra Shirley X., Leitão, Alexandre A.
Published in The journal of physical chemistry. B (07.04.2011)
Published in The journal of physical chemistry. B (07.04.2011)
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Journal Article
Comparative Structural, thermodynamic and electronic analyses of Zn ― Al ― An― hydrotalcite-like compounds (An―=Cl―, F―, Br―, OH―, CO2―3 or NO―3): An ab initio study
COSTA, Deyse G, ROCHA, Alexandre B, SOUZA, Wladmir F, CHIARO, Sandra Shirley X, LEITAO, Alexandre A
Published in Applied clay science (2012)
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Published in Applied clay science (2012)
Journal Article
Comparative Structural, thermodynamic and electronic analyses of Zn Al A n− hydrotalcite-like compounds (A n − Cl −, F −, Br −, OH −, CO 3 2 − or NO 3 −): An ab initio study
Costa, Deyse G., Rocha, Alexandre B., Souza, Wladmir F., Chiaro, Sandra Shirley X., Leitão, Alexandre A.
Published in Applied clay science (2012)
Published in Applied clay science (2012)
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Journal Article
Structural and Energetic Analysis of Mg x M 1− x (OH) 2 (M = Zn, Cu or Ca) Brucite-Like Compounds by DFT Calculations
Costa, Deyse G., Rocha, Alexandre B., Souza, Wladmir F., Chiaro, Sandra Shirley X., Leitão, Alexandre A.
Published in Journal of physical chemistry. C (01.07.2008)
Published in Journal of physical chemistry. C (01.07.2008)
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Journal Article
Strain, Anharmonicity and Finite-Size Effects on the Vibrational Properties of Linear Carbon Chains
Candiotto, Graziâni, Silva, Fernanda R, Costa, Deyse G, Capaz, Rodrigo B
Published in arXiv.org (13.12.2023)
Published in arXiv.org (13.12.2023)
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Paper
Journal Article
Structural metastability and Fermi surface Topology of SrAl2Si2
Strikos, Stamatios, Joseph, Boby, Alabarse, Frederico G, Valadares, George, Costa, Deyse G, Capaz, Rodrigo B, ElMassalami, Mohammed
Year of Publication 24.11.2021
Year of Publication 24.11.2021
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Journal Article
Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl− and CO3 2− Counteranions
Costa, Deyse G, Rocha, Alexandre B, Souza, Wladmir F, Chiaro, Sandra Shirley X, Leitão, Alexandre A
Published in The journal of physical chemistry. B (07.04.2011)
Published in The journal of physical chemistry. B (07.04.2011)
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Journal Article