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Oliveira, Augusto F., Ladeira, Ana Cláudia Q., Ciminelli, Virgínia S.T., Heine, Thomas, Duarte, Hélio A. (2006) Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations. Journal of Molecular Structure: THEOCHEM, 762. 17-23 doi:10.1016/j.theochem.2005.08.038

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Reference TypeJournal (article/letter/editorial)
TitleStructural model of arsenic(III) adsorbed on gibbsite based on DFT calculations
JournalJournal of Molecular Structure: THEOCHEM
AuthorsOliveira, Augusto F.Author
Ladeira, Ana Cláudia Q.Author
Ciminelli, Virgínia S.T.Author
Heine, ThomasAuthor
Duarte, Hélio A.Author
Year2006 (April)Volume762
PublisherElsevier BV
DOIdoi:10.1016/j.theochem.2005.08.038Search in ResearchGate
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Mindat Ref. ID8797907Long-form Identifiermindat:1:5:8797907:9
GUID0
Full ReferenceOliveira, Augusto F., Ladeira, Ana Cláudia Q., Ciminelli, Virgínia S.T., Heine, Thomas, Duarte, Hélio A. (2006) Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations. Journal of Molecular Structure: THEOCHEM, 762. 17-23 doi:10.1016/j.theochem.2005.08.038
Plain TextOliveira, Augusto F., Ladeira, Ana Cláudia Q., Ciminelli, Virgínia S.T., Heine, Thomas, Duarte, Hélio A. (2006) Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations. Journal of Molecular Structure: THEOCHEM, 762. 17-23 doi:10.1016/j.theochem.2005.08.038
In(n.d.) Journal of Molecular Structure: THEOCHEM Vol. 762. Elsevier BV

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Duarte, Graziele, Ciminelli, Virginia S.T., Dantas, Maria S.S., Duarte, Helio A., Vasconcelos, Igor F., Oliveira, Augusto F., Osseo-Asare, Kwadwo (2012) As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations. Geochimica et Cosmochimica Acta, 83. 205-216 doi:10.1016/j.gca.2011.12.019
Oliveira, Augusto F., Seifert, Gotthard, Heine, Thomas, Duarte, Hélio A. (2009) Density-functional based tight-binding: an approximate DFT method. Journal of the Brazilian Chemical Society, 20. 1193-1205 doi:10.1590/s0103-50532009000700002
Ladeira, A.C.Q., Ciminelli, V.S.T., Duarte, H.A., Alves, M.C.M., Ramos, A.Y. (2001) Mechanism of anion retention from EXAFS and density functional calculations: arsenic (V) adsorbed on gibbsite. Geochimica et Cosmochimica Acta, 65 (8) 1211-1217 doi:10.1016/s0016-7037(00)00581-0
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De Abreu, Heitor A., De Almeida, Wagner B., Duarte, Hélio A., Fischer, Gerd, Heine, Thomas, Merino, Gabriel, Seifert, Gotthard (2006) Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions. Journal of Molecular Structure: THEOCHEM, 762. 9-15 doi:10.1016/j.theochem.2005.08.041
Frenzel, Johannes, Oliveira, Augusto F., Duarte, Helio A., Heine, Thomas, Seifert, Gotthard (2005) Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces. Zeitschrift f�r anorganische und allgemeine Chemie, 631 (6) 1267-1271 doi:10.1002/zaac.200500051
Ladeira, Ana Cláudia Q., Ciminelli, Virgínia Sampaio T., Nepomuceno, Alessandro L. (2002) Seleção de solos para a imobilização de arsênio. Rem: Revista Escola de Minas, 55 (3). 215-221 doi:10.1590/s0370-44672002000300009
Ladeira, Ana C.Q, Ciminelli, Virgı́nia S.T (2004) Adsorption and desorption of arsenic on an oxisol and its constituents. Water Research, 38. 2087-2094 doi:10.1016/j.watres.2004.02.002
Nyberg, M., Föhlisch, A., Triguero, L., Bassan, A., Nilsson, A., Pettersson, L.G.M. (2006) Bonding in metal–carbonyls: A comparison with experiment and calculations on adsorbed CO. Journal of Molecular Structure: THEOCHEM, 762. 123-132 doi:10.1016/j.theochem.2005.10.022
Borel, Alain, Daul, Claude A. (2006) Multiplets of free d- and f-metal ions: A systematic DFT study. Journal of Molecular Structure: THEOCHEM, 762. 93-107 doi:10.1016/j.theochem.2005.09.023
(2006) Abstract. Journal of Molecular Structure: THEOCHEM, 762. 201pp. doi:10.1016/j.theochem.2006.03.001
 
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