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9 research outputs found
Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH) 2
Author
Alexandre A. Leitão
Ary R. Ferreira
+3 more
Itamar Borges
Rafael A. Berg
Viviane S. Vaiss
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer
Author
Alexandre A. Leitão
Bader R. F. W.
+3 more
Pedro Ivo R. Moraes
Sérgio R. Tavares
Viviane S. Vaiss
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Similarities between Zinc Hydroxide Chloride Monohydrate and Its Dehydrated Form: A Theoretical Study of Their Structures and Anionic Exchange Properties
Author
Alexandre A. Leitão
Baroni S.
+41 more
Baroni S.
Costa D. G.
Costa D. G.
Costa D. G.
Costa D. G.
Cursino A. C. T.
Da Silva M. L. N.
Fernando Wypych
Garcia-Martinez O.
Giannozzi P.
Hawthorne F. C.
Hohenberg P.
Ishikawa T.
Kohn W.
Kokalj A.
Kokalj A.
Kozawa T.
Lide D. R.
Louër P. M.
Machado S. R.
Macrae C. F.
Makov G.
Marangoni R.
Monkhorst H. J.
Myaita S.
Nowacki W.
Perdew J. P.
Srivastava O. K.
Srivastava O. K.
Sérgio R. Tavares
Tanaka H.
Tanaka H.
Thomas N.
Vaiss V. S.
Vaiss V. S.
Vaiss V. S.
Vanderbilt D.
Viviane S. Vaiss
Wypych F.
Zhang W.
Zimmerman A.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Experimental and theoretical study of deactivated HDT catalysts by Si species deposited on their surfaces: Models proposition, structural and thermodynamic analysis
Author
Alexandre A. Leitão
Antunes
+71 more
Arrouvel
Awatef Al-Adwani
Baroni
Baroni
Blöchl
Britto
Caillot
Caillot
Camino
Camino
Carla G. Fonseca
Chainet
Chainet
Chainet
Chainet
Chainet
Chainet
Chainet
Chainet
Chen
Chizallet
Cristol
Digne
Digne
Dufresne
Ferreira
Ferreira
Ferreira
Finocchio
Florence P.N. Antunes
Furimsky
Giannozzi
Gribov
Hinnemann
Hohenberg
Jarman
Kellberg
Kemp
Kohn
Kokalj
Kokalj
Krokidis
Lengyel
Li
Luiz S. Chinelatto Jr.
Mohamed Fahim
Monkhorst
Moraes
Paul
Perdew
Pfleiderer
Pickard
Pérez-Romo
Pérez-Romo
Rana
Raybaud
Raybaud
Sandra S.X. Chiaro
Schramm
Stanislaus
Tavares
Thomas
Thomas
Vaiss
Vaiss
Valla
Viviane S. Vaiss
Wischert
Wladmir F. Souza
Yates
Önsan
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
Hydrolysis of a VX-like Organophosphorus Compound through Dissociative Chemisorption on the MgO(001) Surface
Author
Ahdjoudj J.
Al-Abadleh H. A.
+75 more
Alexandre A. Leitão
Almeida A. L.
Alvim R. S.
Anchell J. L.
Aray Y.
Bandyopadhyay I.
Baranek P.
Beck J. M.
Bermudez V. M.
Brevett C. A. S.
Chizallet C.
Costa D. G.
Costa D. G.
Delfino R. T.
Domingos J. B.
D’Ercole A.
Ekerdt J. G.
Ferreira A. R.
Gazzano M.
Gillan M. J.
Henkelman J.
Henkelman J.
Henrich V. E.
Hohenberg P.
Itamar Borges
Khan M. A. S.
Kiddle J. J.
Kohn W.
Kolodziejczyk W.
Kuo L. Y.
Langel W.
Li Y.-X.
Li Y.-X.
Liu G.
Liu P.
Liu Y.
Makov G.
Mastrantonio G.
McQuarrie D. A
Michalkova A.
Michalkova A.
Michalkova A.
Michalkova A.
Michalkova A.
Mitchell M. B.
Narske R. M.
Noradoun C. E.
Paukku Y.
Paukku Y.
Perdew J. P.
Prinetto F.
Raphael S. Alvim
Reeves T. E.
Rohrer C. L.
Scamehorn C. A.
Scandolo S.
Shen J.
Silva G. R.
Smith B. M.
S̆ec̆kutė J.
Tang H.
Vaiss V. S.
Vaiss V. S.
Valente J. S.
Vanderbilt D.
Viviane S. Vaiss
Wagner G. W.
Wagner G. W.
Wagner G. W.
Wang J.
Yang Y.-C.
Yang Y.-C.
Yang Y.-C.
Zuo G.-M
Él’kin P. M.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs
Author
Aguiar
Alexandre A. Leitão
+49 more
Allen
Blochl
Carlos A. Rezende
Chandrappa
Chen
Dal Corso
De Armas
Desiraju
Diaz
Doughty
Gadape
Giannozzi
Giron
Harris
Harris
Harris
Harris
Hohenberg
Jackson A.L.C. Resende
José Ricardo Pires
Kasim
Katia Z. Leal
Keating
Kitamura
Kohn
Leandro B. Borré
Loftsson
Monkhorst
Othman
Perdew
Pickard
Pindelska
Pindelska
Prado
Reddy
Ricardo B. De Alencastro
Rosane A.S. San Gil
Sardo
Stevens
Tishmack
Vippagunta
Viviane S. Vaiss
We
Yates
Yates
Yathirajan
Zhou
Zielinska-Pisklak
Zielinska-Pisklak
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
Investigation of the initial stages of the montmorillonite acid-activation process using DFT calculations
Author
Alexandre A. Leitão
Alvim
+62 more
Alvim
Alvim
Baroni
Baroni
Borah
Bourg
Breen
Cadars
Carla G. Fonseca
Carroll
Churakov
Delevoye
Digne
Drachman
Drits
Fernando Wypych
Ferreira
Fonseca
Fonseca
Fu
Grimme
Guo
Hohenberg
Hongping
Kanda
Kirkpatrick
Kohn
Komadel
Komadel
Kooli
Kremleva
Kwon
Lavikainen
Lee
Liu
Liu
Makov
Martins
Monkhorst
Moraes
Moraes
Newton
Okada
Peng
Perdew
Pickard
Reddy
Renata Diniz
Rhodes
Santos
Tkáč
Tong
Viani
Viviane S. Vaiss
Wallis
Wang
Wypych
Yan
Yang
Yates
Zatta
Zatta
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
Sarin Degradation Using Brucite
Author
Alexandre A. Leitão
Arizaga G. G. C.
+55 more
Bermudez V. M.
Bermudez V. M.
Bermudez V. M.
Bermudez V. M.
Cannard K.
Cardoso L. P.
Chambers J. E.
Costa D. G.
Costa D. G.
Costa D. G.
Crepaldi E. L.
Delfino R. T.
Delorme F.
Ewing k. J.
Gordon W. O.
Hartzell C. J.
Henkelman J.
Henkelman J.
Hohenberg P.
Holstege C. P.
Itamar Borges
Kaczmarek A.
Kanan S. M.
Kanan S. M.
Kohn W.
Kokalj A.
Kuiper A. E. T.
Mackie I. D.
Michalkova A.
Michalkova A.
Michalkova A.
Michalkova A.
Mitchell M. B.
Murashov V. V.
Paukku Y.
Paukku Y.
Pavan P. C.
Payne M. C.
Perdew J. P.
Silva G. R.
Sorescu D. C.
Sponer J.
Tokuda Y.
Trubitsyn D. A.
Ulibarri M. A.
Vaccari A.
Vaiss V. S.
Vanderbilt D.
Viviane S. Vaiss
Wagner G. W.
Wagner G. W.
Wagner G. W.
Walker A. R. H.
You Y.
Àlvarez-Ayuso E.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref