Francesc Illas
AuthID: R-00G-2QK
21
TITLE: Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111) Full Text
AUTHORS: Jose L C Fajin ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 130, ISSUE: 22
AUTHORS: Jose L C Fajin ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 130, ISSUE: 22
22
TITLE: Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001) (vol 129, art no 124710, 2008) Full Text
AUTHORS: Rosendo Valero ; Jose R B Gomes ; Donald G Truhlar; Francesc Illas;
PUBLISHED: 2009, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 130, ISSUE: 5
AUTHORS: Rosendo Valero ; Jose R B Gomes ; Donald G Truhlar; Francesc Illas;
PUBLISHED: 2009, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 130, ISSUE: 5
23
TITLE: Azomethane decomposition catalyzed by Pt(111): An example of anti-Bronsted-Evans-Polanyi behavior
AUTHORS: Jose R B Gomes ; Josep Maria Bofill; Francesc Illas;
PUBLISHED: 2008, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 112, ISSUE: 4
AUTHORS: Jose R B Gomes ; Josep Maria Bofill; Francesc Illas;
PUBLISHED: 2008, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 112, ISSUE: 4
24
TITLE: Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules Full Text
AUTHORS: Rosendo Valero; Ramon Costa; Iberio de P R Moreira; Donald G Truhlar; Francesc Illas;
PUBLISHED: 2008, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 128, ISSUE: 11
AUTHORS: Rosendo Valero; Ramon Costa; Iberio de P R Moreira; Donald G Truhlar; Francesc Illas;
PUBLISHED: 2008, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 128, ISSUE: 11
25
TITLE: Exploring the molecular mechanisms of reactions at surfaces Full Text
AUTHORS: Gomes, JRB ; Gonzalez, S; Torres, D; Illas, F;
PUBLISHED: 2007, SOURCE: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 1, ISSUE: 4
AUTHORS: Gomes, JRB ; Gonzalez, S; Torres, D; Illas, F;
PUBLISHED: 2007, SOURCE: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 1, ISSUE: 4
26
TITLE: Theoretical study of bulk and surface oxygen and aluminum vacancies in alpha-Al2O3
AUTHORS: Carrasco, J; Gomes, JRB ; Illas, F;
PUBLISHED: 2004, SOURCE: PHYSICAL REVIEW B, VOLUME: 69, ISSUE: 6
AUTHORS: Carrasco, J; Gomes, JRB ; Illas, F;
PUBLISHED: 2004, SOURCE: PHYSICAL REVIEW B, VOLUME: 69, ISSUE: 6
27
TITLE: Interaction of Pd with alpha-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
AUTHORS: Gomes, JRB ; Illas, F; Hernandez, NC; Marquez, A; Sanz, JF;
PUBLISHED: 2002, SOURCE: PHYSICAL REVIEW B, VOLUME: 65, ISSUE: 12
AUTHORS: Gomes, JRB ; Illas, F; Hernandez, NC; Marquez, A; Sanz, JF;
PUBLISHED: 2002, SOURCE: PHYSICAL REVIEW B, VOLUME: 65, ISSUE: 12
28
TITLE: Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001) Full Text
AUTHORS: Gomes, JRB ; Illas, F; Hernandez, NC; Sanz, JF; Wander, A; Harrison, NM;
PUBLISHED: 2002, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 116, ISSUE: 4
AUTHORS: Gomes, JRB ; Illas, F; Hernandez, NC; Sanz, JF; Wander, A; Harrison, NM;
PUBLISHED: 2002, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 116, ISSUE: 4
29
TITLE: First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface Full Text
AUTHORS: Gomes, JRB ; Gomes, JANF ; Illas, F;
PUBLISHED: 2001, SOURCE: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, VOLUME: 170, ISSUE: 1-2
AUTHORS: Gomes, JRB ; Gomes, JANF ; Illas, F;
PUBLISHED: 2001, SOURCE: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, VOLUME: 170, ISSUE: 1-2
30
TITLE: The adsorption of methyl nitrite on the Au(111) surface Full Text
AUTHORS: Gomes, JRB ; Illas, F;
PUBLISHED: 2001, SOURCE: CATALYSIS LETTERS, VOLUME: 71, ISSUE: 1-2
AUTHORS: Gomes, JRB ; Illas, F;
PUBLISHED: 2001, SOURCE: CATALYSIS LETTERS, VOLUME: 71, ISSUE: 1-2
