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Catalytic Regioselective Isomerization of 2,2‐Disubstituted Oxetanes to Homoallylic Alcohols.
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- Angewandte Chemie, 2020, v. 132, n. 19, p. 7591, doi. 10.1002/ange.201915772
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- Article
Beyond Continuum Solvent Models in Computational Homogeneous Catalysis.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 118, doi. 10.1007/s11244-021-01520-2
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- Article
Do Metal⋅⋅⋅Water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations.
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- ChemPhysChem, 2011, v. 12, n. 9, p. 1666, doi. 10.1002/cphc.201100234
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Hydroamination of Alkynes with Ammonia: Unforeseen Role of the Gold(I) Catalyst.
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- Angewandte Chemie, 2011, v. 123, n. 47, p. 11343, doi. 10.1002/ange.201105309
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- Article
The importance of conformational search: a test case on the catalytic cycle of the Suzuki-Miyaura cross-coupling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 639, doi. 10.1007/s00214-010-0823-6
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- Article
The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR<sub>2</sub> bond order single or higher?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 75, doi. 10.1007/s00214-009-0539-7
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Reaction Rate Inside the Cavity of [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Supramolecular Metallocage is Regulated by the Encapsulated Solvent.
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- Chemistry - A European Journal, 2020, v. 26, n. 31, p. 6988, doi. 10.1002/chem.201905608
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Rim, Side Arms, and Cavity: Three Sites for the Recognition of Anions by Tetraazolium Resorcinarene Cavitands.
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- Chemistry - A European Journal, 2016, v. 22, n. 44, p. 15800, doi. 10.1002/chem.201602916
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- Article
The Origin of Anti-Markovnikov Regioselectivity in Alkene Hydroamination Reactions Catalyzed by [Rh(DPEphos)]<sup>+</sup>.
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- Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9311, doi. 10.1002/chem.201504645
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- Article
Back Cover: The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate (ChemCatChem 11/2014).
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- ChemCatChem, 2014, v. 6, n. 11, p. 3264, doi. 10.1002/cctc.201490067
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- Article
The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate.
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- ChemCatChem, 2014, v. 6, n. 11, p. 3132, doi. 10.1002/cctc.201402326
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- Article
Catalytic Regioselective Isomerization of 2,2‐Disubstituted Oxetanes to Homoallylic Alcohols.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 19, p. 7521, doi. 10.1002/anie.201915772
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- Article
Synthetic, Mechanistic, and Theoretical Studies on the Generation of Iridium Hydride Alkylidene and Iridium Hydride Alkene Isomers.
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- Chemistry - A European Journal, 2009, v. 15, n. 36, p. 9046, doi. 10.1002/chem.200900654
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Experimental and Computational Studies on the Iridium Activation of Aliphatic and Aromatic CH Bonds of Alkyl Aryl Ethers and Related Molecules.
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- Chemistry - A European Journal, 2009, v. 15, n. 36, p. 9034, doi. 10.1002/chem.200900646
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- Article
Gold-Catalyzed [4C+3C] Intramolecular Cycloaddition of Allenedienes: Synthetic Potential and Mechanistic Implications.
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- Chemistry - A European Journal, 2009, v. 15, n. 14, p. 3336, doi. 10.1002/chem.200900164
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When Are Tricoordinated Pd<sup>II</sup> Species Accessible? Stability Trends and Mechanistic Consequences.
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- Chemistry - A European Journal, 2008, v. 14, n. 29, p. 8986, doi. 10.1002/chem.200800423
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Mechanism of the Rhodium-Catalyzed Asymmetric Isomerization of Allylamines to Enamines.
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- Chemistry - A European Journal, 2008, v. 14, n. 11, p. 3323, doi. 10.1002/chem.200701762
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Chemical and Constitutional Influences in the Self-Assembly of Functional Supramolecular Hydrogen-Bonded Nanoscopic Fibres.
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- Chemistry - A European Journal, 2006, v. 12, n. 36, p. 9161, doi. 10.1002/chem.200601089
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- Article
A QM/MM Study of the Asymmetric Dihydroxylation of Terminal Aliphatic n-Alkenes with OsO4⋅(DHQD)2PYDZ: Enantioselectivity as a Function of Chain Length(DHQD)2PYDZ=bis(dihydroquinidine)pyridazine.
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- Chemistry - A European Journal, 2005, v. 11, n. 3, p. 1017, doi. 10.1002/chem.200400201
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The Origin of endo Stereoselectivity in the Hetero-Diels-Alder Reactions of Aldehydes with ortho-Xylylenes: CH-π, π-π, and Steric Effects on Stereoselectivity.
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- Chemistry - A European Journal, 2002, v. 8, n. 15, p. 3423, doi. 10.1002/1521-3765(20020802)8:15<3423::AID-CHEM3423>3.0.CO;2-X
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A Measureable Equilibrium between Iridium Hydride Alkylidene and Iridium Hydride Alkene IsomersFinancial support from the DGESIC (Projects BQU2001-1995, COST support, and BQU2002-04110-C02-02), and from the Junta de Andalucía, and EU COST Action WG-D17–003 are gratefully acknowledged. L.L.S. thanks the Spanish Ministry of Education for a grant. G.U. thanks the Spanish MCyT for funding through the “Ramón y Cajal” program. We thank a reviewer for bringing reference 5 to our attention.
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- Angewandte Chemie, 2004, v. 116, n. 28, p. 3794, doi. 10.1002/ange.200454040
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Edge-Sharing Binuclear d<sup>8</sup> Complexes with XR Bridges: Theoretical and Structural Database Study of their Molecular Conformation.
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- Chemistry - A European Journal, 1999, v. 5, n. 5, p. 1391, doi. 10.1002/(SICI)1521-3765(19990503)5:5<1391::AID-CHEM1391>3.0.CO;2-C
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- Article
A Measureable Equilibrium between Iridium Hydride Alkylidene and Iridium Hydride Alkene IsomersFinancial support from the DGESIC (Projects BQU2001-1995, COST support, and BQU2002-04110-C02-02), and from the Junta de Andalucía, and EU COST Action WG-D17–003 are gratefully acknowledged. L.L.S. thanks the Spanish Ministry of Education for a grant. G.U. thanks the Spanish MCyT for funding through the “Ramón y Cajal” program. We thank a reviewer for bringing reference 5 to our attention.
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- Angewandte Chemie International Edition, 2004, v. 43, n. 28, p. 3708, doi. 10.1002/anie.200454040
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- Article
QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface.
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1892, doi. 10.1002/jcc.20513
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Catalysis on the coastline: Theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole.
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- Journal of Computational Chemistry, 2003, v. 24, n. 1, p. 98, doi. 10.1002/jcc.10151
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- Article
Catalysis by [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key.
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- Chemistry - A European Journal, 2022, v. 28, n. 60, p. 1, doi. 10.1002/chem.202201792
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Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Supramolecular Metallocage.
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- Chemistry - A European Journal, 2021, v. 27, n. 64, p. 15973, doi. 10.1002/chem.202102250
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Mild Iridium‐Catalysed Isomerization of Epoxides. Computational Insights and Application to the Synthesis of β‐Alkyl Amines.
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- Advanced Synthesis & Catalysis, 2019, v. 361, n. 15, p. 3624, doi. 10.1002/adsc.201900372
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Gold versus Silver-Catalyzed Intermolecular Hydroaminations of Alkenes and Dienes.
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- Advanced Synthesis & Catalysis, 2011, v. 353, n. 18, p. 3451, doi. 10.1002/adsc.201100478
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- Article
A Reversible Phase Transition of 2D Coordination Layers by B–H∙∙∙Cu(II) Interactions in a Coordination Polymer.
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- Molecules, 2019, v. 24, n. 17, p. 3204, doi. 10.3390/molecules24173204
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The Role of Water in the Stereoselective Hydrogenation of 1,2-Diphenylacetylene Catalyzed by the Water-Soluble [{RuCl2(mtppms)2}2].
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 18, p. 2879
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- Article
A Tetraferrocenyl-Resorcinarene Cavitand as a Redox-Switchable Host of Ammonium Salts.
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- Chemistry - A European Journal, 2015, v. 21, n. 29, p. 10558, doi. 10.1002/chem.201501139
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Experimental and Theoretical Approaches to the Influence of the Addition of Pyrene to a Series of Pd and Ni NHC-Based Complexes: Catalytic Consequences.
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- Chemistry - A European Journal, 2015, v. 21, n. 4, p. 1578, doi. 10.1002/chem.201404618
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- Article
Mechanistic Intricacies of Gold-Catalyzed Intermolecular Cycloadditions between Allenamides and Dienes.
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- Chemistry - A European Journal, 2013, v. 19, n. 45, p. 15248, doi. 10.1002/chem.201302330
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- Article
Highly Efficient Redox Isomerisation of Allylic Alcohols Catalysed by Pyrazole-Based Ruthenium(IV) Complexes in Water: Mechanisms of Bifunctional Catalysis in Water.
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- Chemistry - A European Journal, 2012, v. 18, n. 25, p. 7749, doi. 10.1002/chem.201103374
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The Nature of [PdCl<sub>2</sub>(C<sub>2</sub>H<sub>4</sub>)(H<sub>2</sub>O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations.
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- Chemistry - A European Journal, 2012, v. 18, n. 18, p. 5612, doi. 10.1002/chem.201102138
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A Versatile Ru Catalyst for the Asymmetric Transfer Hydrogenation of Both Aromatic and Aliphatic Sulfinylimines.
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- Chemistry - A European Journal, 2012, v. 18, n. 7, p. 1969, doi. 10.1002/chem.201102426
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- Article
The Wacker Process: Inner- or Outer-Sphere Nucleophilic Addition? New Insights from Ab Initio Molecular Dynamics.
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- Chemistry - A European Journal, 2010, v. 16, n. 29, p. 8738, doi. 10.1002/chem.200903522
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- Article
Palladium Round Trip in the Negishi Coupling of trans-[PdMeCl(PMePh<sub>2</sub>)<sub>2</sub>] with ZnMeCl: An Experimental and DFT Study of the Transmetalation Step.
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- Chemistry - A European Journal, 2010, v. 16, n. 29, p. 8596, doi. 10.1002/chem.201001332
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A comparative study of DFT and traditional ab initio methodologies on the OsO<sub>4</sub> molecule.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 544, doi. 10.1002/(SICI)1097-461X(2000)77:2<544::AID-QUA6>3.0.CO;2-L
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- Article
Hydroamination of Alkynes with Ammonia: Unforeseen Role of the Gold(I) Catalyst.
- Published in:
- Angewandte Chemie International Edition, 2011, v. 50, n. 47, p. 11147, doi. 10.1002/anie.201105309
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- Article
GARLEEK: Adding an extra flavor to ONIOM.
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- Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 381, doi. 10.1002/jcc.25612
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- Article