Detalhe da pesquisa
1.
Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts.
J Phys Chem B
; 112(42): 13381-90, 2008 Oct 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-18826265
2.
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
J Phys Condens Matter
; 21(39): 395502, 2009 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-21832390
3.
Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst.
J Am Chem Soc
; 128(38): 12448-54, 2006 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-16984194
4.
Orbital energetics and molecular recognition.
J Am Chem Soc
; 128(14): 4514-5, 2006 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-16594655
5.
Energetically driven reorganization of a modified catalytic surface under reaction conditions.
J Am Chem Soc
; 127(7): 2351-7, 2005 Feb 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-15713115
6.
Hydrophobic-hydrophilic interactions of water with alkanethiolate chains from first-principles calculations.
Chemphyschem
; 6(9): 1889-93, 2005 Sep 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-16080217
7.
Adsorption of 3-pyrroline on Si(100) from first principles.
J Chem Phys
; 120(20): 9745-51, 2004 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-15267990
8.
Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).
J Am Chem Soc
; 126(51): 16732-3, 2004 Dec 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-15612705