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
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
Direct comparison between two γ ‐ alumina structural models by DFT calculations
Ferreira, Ary R., Martins, Mateus J.F., Konstantinova, Elena, Capaz, Rodrigo B., Souza, Wladmir F., Chiaro, Sandra Shirley X., Leitão, Alexandre A.
Published in Journal of solid state chemistry (01.05.2011)
Published in Journal of solid state chemistry (01.05.2011)
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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
Direct comparison between two [gamma]-alumina structural models by DFT calculations
Ferreira, Ary R, Martins, Mateus JF, Konstantinova, Elena, Capaz, Rodrigo B, Souza, Wladmir F, Chiaro, Sandra Shirley X, Leitao, Alexandre A
Published in Journal of solid state chemistry (15.05.2011)
Published in Journal of solid state chemistry (15.05.2011)
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Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations
Ferreira, Ary R., Küçükbenli, Emine, de Gironcoli, Stefano, Souza, Wladmir F., Chiaro, Sandra Shirley X., Konstantinova, Elena, Leitão, Alexandre A.
Published in Chemical physics (23.09.2013)
Published in Chemical physics (23.09.2013)
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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 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
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
Direct comparison between two structural models by DFT calculations
Ferreira, Ary R., Martins, Mateus J.F., Konstantinova, Elena, Capaz, Rodrigo B., Souza, Wladmir F., Chiaro, Sandra Shirley X., Leitão, Alexandre A.
Published in Journal of solid state chemistry (01.05.2011)
Published in Journal of solid state chemistry (01.05.2011)
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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
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
Structural and Energetic Analysis of Mg x M1−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