Chemistry
Listando 37 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article
Computational Organometallic Catalysis: Where We Are, Where We Are Going
Lledos, Agusti
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
1434-1948 (2021)
DOI /
10.1002/ejic.202100330
Hybrid
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9
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2
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Article
Inner-Sphere Oxygen Activation Promoting Outer-Sphere Nucleophilic Attack on Olefins
Abril, Paula; Pilar del Rio, M.; Lopez, Jose A.; Lledos, Agusti; Ciriano, Miguel A.; Tejel, Cristina
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2019)
DOI /
10.1002/chem.201903068
Green published
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21
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1
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Design and evolution of chimeric streptavidin for protein-enabled dual gold catalysis
Christoffel, Fadri; Igareta, Nico, V; Pellizzoni, Michela M.; Tiessler-Sala, Laura; Lozhkin, Boris; Spiess, Daniel C.; Lledos, Agusti; Marechal, Jean-Didier; Peterson, Ryan L.; Ward, Thomas R.
NATURE CATALYSIS
2520-1158 (2021)
DOI /
10.1038/s41929-021-00651-9
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40
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Article
Ligand Effects in Carbon-Boron Coupling Processes Mediated by sigma-BH Platinum Complexes
Rios, Pablo; Jose Fernandez-de-Cordova, Francisco; Borge, Javier; Curado, Natalia; Lledos, Agusti; Conejero, Salvador
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
1434-1948 (2021)
DOI /
10.1002/ejic.202100428
Hybrid, Green published
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18
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Reversible carbon-boron bond formation at platinum centers through sigma-BH complexes
Rios, Pablo; Martin-de la Calle, Rocio; Vidossich, Pietro; Fernandez-de-Cordova, Francisco Jose; Lledos, Agusti; Conejero, Salvador
CHEMICAL SCIENCE
2041-6520 (2021)
DOI /
10.1039/d0sc05522k
Green published, Gold
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3
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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches
Besora, Maria; Vidossich, Pietro; Lledos, Agusti; Ujaque, Gregori; Maseras, Feliu
JOURNAL OF PHYSICAL CHEMISTRY A
1089-5639 (2018)
DOI /
10.1021/acs.jpca.7b11580
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14
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GARLEEK: Adding an extra flavor to ONIOM
Rodriguez-Guerra Pedregal, Jaime; Funes-Ardoiz, Ignacio; Sciortino, Giuseppe; Sanchez-Aparicio, Jose-Emilio; Ujaque, Gregori; Lledos, Agusti; Marechal, Jean-Didie; Maseras, Feliu
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2019)
DOI /
10.1002/jcc.25612
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11
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Review
Bonding rearrangements in organometallic reactions: from orbitals to curly arrows
Sciortino, Giuseppe; Lledos, Agusti; Vidossich, Pietro
DALTON TRANSACTIONS
1477-9226 (2019)
DOI /
10.1039/c9dt03063h
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14
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Ambiphilic boryl groups in a neutral Ni(ii) complex: a new activation mode of H-2
Rios, Pablo; Borge, Javier; Fernandez de Cordova, Francisco; Sciortino, Giuseppe; Lledos, Agusti; Rodriguez, Amor
CHEMICAL SCIENCE
2041-6520 (2021)
DOI /
10.1039/d0sc06014c
Green published, Gold
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14
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Dynamic Pd-II/Cu-I Multimetallic Assemblies as Molecular Models to Study Metal-Metal Cooperation in Sonogashira Coupling
Rivada-Wheelaghan, Orestes; Comas-Vives, Aleix; Fayzullin, Robert R.; Lledos, Agusti; Khusnutdinova, Julia R.
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2020)
DOI /
10.1002/chem.202002013
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10
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Review
Molecular Modeling for Artificial Metalloenzyme Design and Optimization
Alonso-Cotchico, Lur; Rodriguez-Guerra, Jaime; Lledos, Agusti; Marechal, Jean-Didier
ACCOUNTS OF CHEMICAL RESEARCH
0001-4842 (2020)
DOI /
10.1021/acs.accounts.0c00031
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12
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Article
Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols
Cabre, Albert; Rafael, Sergi; Sciortino, Giuseppe; Ujaque, Gregori; Verdaguer, Xavier; Lledos, Agusti; Riera, Antoni
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2020)
DOI /
10.1002/anie.201915772
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8
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Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh-2 cyclopropanase
Sanchez-Aparicio, Jose-Emilio; Sciortino, Giuseppe; Mates-Torres, Eric; Lledos, Agusti; Marechal, Jean-Didier
FARADAY DISCUSSIONS
(2021)
DOI /
10.1039/d1fd00069a
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7
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Article
Mechanistic Insights on the Hydration of Terminal and Internal Allenes Catalyzed by [(NHC)Au](+)
Munoz-Lopez, Sara; Couce-Rios, Almudena; Sciortino, Giuseppe; Lledos, Agusti; Ujaque, Gregori
ORGANOMETALLICS
0276-7333 (2018)
DOI /
10.1021/acs.organomet.8b00230
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8
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Article
Direct Asymmetric Hydrogenation of N-Methyl and N-Alkyl Imines with an Ir(III)H Catalyst
Salomo, Ernest; Gallen, Albert; Sciortino, Giuseppe; Ujaque, Gregori; Grabulosa, Arnald; Lledos, Agusti; Riera, Antoni; Verdaguer, Xavier
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
0002-7863 (2018)
DOI /
10.1021/jacs.8b11547
Green accepted
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0
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A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies
Vilella, Laia; Conde, Ana; Balcells, David; Diaz-Requejo, M. Mar; Lledos, Agusti; Perez, Pedro J.
CHEMICAL SCIENCE
2041-6520 (2017)
DOI /
10.1039/c7sc02898a
Gold, Green published
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10
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0
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Article
Activating a Peroxo Ligand for C-O Bond Formation
Pilar del Rio, M.; Abril, Paula; Lopez, Jose A.; Sodupe, Mariona; Lledos, Agusti; Ciriano, Miguel A.; Tejel, Cristina
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2019)
DOI /
10.1002/anie.201808840
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7
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Article
Mild Iridium-Catalysed Isomerization of Epoxides. Computational Insights and Application to the Synthesis of beta-Alkyl Amines
Cabre, Albert; Cabezas-Gimenez, Juanjo; Sciortino, Giuseppe; Ujaque, Gregori; Verdaguer, Xavier; Lledos, Agusti; Riera, Antoni
ADVANCED SYNTHESIS & CATALYSIS
1615-4150 (2019)
DOI /
10.1002/adsc.201900372
Green accepted
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6
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Article
Isolation of a Cationic Platinum(II) sigma-Silane Complex
Rios, Pablo; Fouilloux, Hugo; Vidossich, Pietro; Diez, Josefina; Lledos, Agusti; Conejero, Salvador
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2018)
DOI /
10.1002/anie.201712791
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6
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Article
How acid can become a dihydrogen complex in water? A DFT study
Ortuno, Manuel A.; Lledos, Agusti
JOURNAL OF ORGANOMETALLIC CHEMISTRY
0022-328X (2021)
DOI /
10.1016/j.jorganchem.2021.121957
Hybrid, Green published
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8
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Article
Understanding the Use of Phosphine-(EWO) Ligands in Negishi Cross-Coupling: Experimental and Density Functional Theory Mechanistic Study
Gioria, Estefania; del Pozo, Juan; Lledos, Agusti; Espinet, Pablo
ORGANOMETALLICS
0276-7333 (2021)
DOI /
10.1021/acs.organomet.1c00001
Green published
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4
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Article
Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques
Sciortino, Giuseppe; Rodriguez-Guerra Pedregal, Jaime; Lledos, Agusti; Garribba, Eugenio; Marechal, Jean-Didier
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2018)
DOI /
10.1002/jcc.25080
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4
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Article
Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase
Alonso-Cotchico, Lur; Sciortino, Giuseppe; Vidossich, Pietro; Rodriguez-Guerra Pedregal, Jaime; Drienovska, Ivana; Roelfes, Gerard; Lledos, Agusti; Marechal, Jean-Didier
ACS CATALYSIS
2155-5435 (2019)
DOI /
10.1021/acscatal.8b04919
Green published
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6
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Article
Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
Nelson, Ronald; Calvelo, Martin; Garcia-Fandino, Rebeca; Lledos, Agusti; Ujaque, Gregori; Mascarenas, Jose L.; Lopez, Fernando
CHEMICAL SCIENCE
2041-6520 (2020)
DOI /
10.1039/d0sc00650e
Gold, Green published
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3
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Article
What Makes a Good (Computed) Energy Profile?
Eisenstein, Odile; Ujaque, Gregori; Lledos, Agusti
NEW DIRECTIONS IN THE MODELING OF ORGANOMETALLIC REACTIONS
1436-6002 (2020)
DOI /
10.1007/3418_2020_57
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6
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Comparative Mechanistic Study on the [Au(NHC)](+)-Catalyzed Hydration of Alkynes, Alkenes, and Allenes
Sciortino, Giuseppe; Munoz-Lopez, Sara; Lledos, Agusti; Ujaque, Gregori
ORGANOMETALLICS
0276-7333 (2020)
DOI /
10.1021/acs.organomet.0c00292
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5
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Article
sigma-Silane Platinum(II) Complexes as Intermediates in C-Si Bond-Coupling Processes
Rios, Pablo; Fouilloux, Hugo; Diez, Josefina; Vidossich, Pietro; Lledos, Agusti; Conejero, Salvador
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2019)
DOI /
10.1002/chem.201902226
Green submitted
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2
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Article
Iridium-Catalyzed Isomerization of N-Sulfonyl Aziridines to Allyl Amines
Cabre, Albert; Sciortino, Giuseppe; Ujaque, Gregori; Verdaguer, Xavier; Lledos, Agusti; Riera, Antoni
ORGANIC LETTERS
1523-7060 (2018)
DOI /
10.1021/acs.orglett.8b02450
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2
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Article
Computational Analysis on the Pd-Catalyzed C-N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand
Gomez-Orellana, Pablo; Lledos, Agusti; Ujaque, Gregori
JOURNAL OF ORGANIC CHEMISTRY
0022-3263 (2021)
DOI /
10.1021/acs.joc.0c02865
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4
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Article
Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes
Alvarez, Maria; Molina, Francisco; Fructos, Manuel R.; Urbano, Juan; Alvarez, Eleuterio; Sodupe, Mariona; Lledos, Agusti; Perez, Pedro J.
DALTON TRANSACTIONS
1477-9226 (2020)
DOI /
10.1039/d0dt03198d
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4
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Article
Transmetalation Reactions Triggered by Electron Transfer between Organocopper Complexes
Lozano-Lavilla, Olmo; Gomez-Orellana, Pablo; Lledos, Agusti; Casares, Juan A.
INORGANIC CHEMISTRY
0020-1669 (2021)
DOI /
10.1021/acs.inorgchem.1c01595
Green published
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3
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Article
An Artificial Heme Enzyme for Cyclopropanation Reactions
Villarino, Lara; Splan, Kathryn E.; Reddem, Eswar; Alonso-Cotchico, Lur; de Souza, Cora Gutierrez; Lledos, Agusti; Marechal, Jean-Didier; Thunnissen, Andy-Mark W. H.; Roelfes, Gerard
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2018)
DOI /
10.1002/anie.201802946
Green published, Hybrid
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1
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Article
Selective Synthesis of Tetrasubstituted Olefins by Copper-Mediated Acetoxythiolation of Internal Alkynes: Scope and Mechanistic Studies
Villuendas, Pedro; Ruiz, Sara; Vidossich, Pietro; Lledos, Agusti; Urriolabeitia, Esteban P.
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2018)
DOI /
10.1002/chem.201802546
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1
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Article
Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L-Au(I) Complexes: Coordination Mode Determines Regioselectivity
Couce-Rios, Almudena; Lledos, Agusti; Fernandez, Israel; Ujaque, Gregori
ACS CATALYSIS
2155-5435 (2019)
DOI /
10.1021/acscatal.8b03843
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2
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Article
Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations
Sciortino, Giuseppe; Sanna, Daniele; Ugone, Valeria; Micera, Giovanni; Lledos, Agusti; Marechal, Jean-Didier; Garribba, Eugenio
INORGANIC CHEMISTRY
0020-1669 (2017)
DOI /
10.1021/acs.inorgchem.7b01732
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1
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Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory
Sciortino, Giuseppe; Lihi, Norbert; Czine, Tamas; Marechal, Jean-Didier; Lledos, Agusti; Garribba, Eugenio
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
0020-7608 (2018)
DOI /
10.1002/qua.25655
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2
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Article
Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species
Vilella-Arribas, Laia; Garcia-Melchor, Max; Balcells, David; Lledos, Agusti; Lopez, Jose A.; Sancho, Sofia; Eva Villarroya, B.; Pilar del Rio, M.; Ciriano, Miguel A.; Tejel, Cristina
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2017)
DOI /
10.1002/chem.201605959
Green published
