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Accounts of Chemical Research|July 16, 2013
Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanismsMax García-Melchor, Ataualpa A C Braga, Agustí Lledós, et al.Dalton Transactions (Cambridge, England : 2003)|September 8, 2011
Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexesSergi Montserrat, Isaac Alonso, Fernando López, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 12, 2013
Mechanistic intricacies of gold-catalyzed intermolecular cycloadditions between allenamides and dienesSergi Montserrat, Hélio Faustino, Agustí Lledós, et al.The Journal of Organic Chemistry|May 2, 2009
Why is the Suzuki-Miyaura cross-coupling of sp3 carbons in alpha-bromo sulfoxide systems fast and stereoselective? A DFT study on the mechanismChristophe Gourlaouen, Gregori Ujaque, Agustí Lledós, et al.Journal of Computational Chemistry|December 17, 2002
Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazoleGregori Ujaque, Dean J Tantillo, Yunfeng Hu, et al.Journal of the American Chemical Society|April 6, 2006
Single-site homogeneous and heterogeneized gold(III) hydrogenation catalysts: mechanistic implicationsAleix Comas-Vives, C Gonzalez-Arellano, A Corma, et al.Inorganic Chemistry|June 8, 2010
Proton-transfer reactions to half-sandwich ruthenium trihydride complexes bearing hemilabile P,N ligands: experimental and density functional theory studiesManuel Jiménez-Tenorio, M Carmen Puerta, Pedro Valerga, et al.Journal of Computational Chemistry|September 20, 2006
QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surfaceHugo R R Santos, Gregori Ujaque, Maria J Ramos, et al.Journal of the American Chemical Society|July 29, 2011
Cationic intermediates in the Pd-catalyzed negishi coupling. kinetic and density functional theory study of alternative transmetalation pathways in the Me-Me coupling of ZnMe2 and trans-[PdMeCl(PMePh2)2]Max García-Melchor, Beatriz Fuentes, Agustí Lledós, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|August 31, 2002
The origin of endo stereoselectivity in the hetero-Diels-Alder reactions of aldehydes with ortho-xylylenes: CH-pi, pi-pi, and steric effects on stereoselectivityGregori Ujaque, Patrick S Lee, K N Houk, et al.Pageof 8