Publications
2013 2012 2011 2010 2009 2008 2007 2006 2005 2004
2013
- Olalla Nieto Faza, Carlos Silva López, Israel Fernández
Noyori Hydrogenation: Aromaticity, Synchronicity and Activation Strain Analysis
J. Org. Chem. 2013, 78, 5669
- Olalla Nieto Faza, Carlos Silva López
Computational study of gold-catalyzed homo- and cross-coupling reactions
J. Org. Chem. 2013, 78 , 4929
- Olalla Nieto Faza, Israel Fernández, Carlos Silva López
Computational insights on the mechanism of the catalytic hydrogenation with BINAP/diamine-Ru complexes: the role of base and origin of selectivity
Chem. Commun. 2013, 49, 4277-4279
- Cristina Nuñez, Carlos Silva Lopez, Olalla Nieto Faza, Javier Fernandez-Lodeiro, Mario Diniz, Rufina Bastida, Jose Luis Capelo, Carlos Lodeiro
Bis(o-methylserotonin)-containing iridium(III) and ruthenium(II) complexes as new cellular imaging dyes: synthesis, applications, and photophysical and computational studies
J. Biol. Inorg. Chem. 2013, ASAP
Top
2012
- Roi Álvarez Rodríguez, Inmaculada R. Lahoz, Olalla Nieto Faza, María Magdalena Cid and Carlos Silva López
Theoretical and experimental exploration of the photochemistry of resveratrol: beyond the simple double bond isomerization
Org. Biomol. Chem. 2012, 10, 9175-9182
- Adan Gonzalez Perez, Belén Vaz , Olalla Nieto Faza and Angel R. de Lera
Mechanistic and stereochemical insights on the Pt-catalyzed rearrangement of oxiranylpropargylic ester to cyclopentenones
J. Org. Chem. 2012, 77, 8733-8743
- Adan Gonzalez Perez, Rosana Alvarez, Olalla Nieto Faza, Angel R. de Lera, J. M. Aurrecoechea
DFT-based insights into Pd-Zn cooperative effects in oxidative addition and reductive elimination processes relevant to Negishi cross-couplings
Organometallics 2012, 31, 2053-2058
- Fernandez-Lodeiro, J.; Nuñez, C.; Nieto Faza, O.; Capelo, J. L.; Lodeiro, C.; Seixas de Melo, J. S.; Silva Lopez, C.
Novel emissive podands based on 8-OH-quinoline: synthesis, fluorescence materials, DFT and complexation studies
Inorg. Chim. Acta 2012, 381, 218-228
Top
2011
- Nieto Faza, O. and de Lera, A. R.
DFT-Based Mechanistic Insights into Noble Metal-Catalyzed Rearrangement of Propargylic Derivatives: Chirality Transfer Processes
Top. Curr. Chem. 2011, 302, 81-130
- Nieto Faza, O.; Silva Lopez, C. and de Lera, A. R.
On the memory of chirality in gold(I)-catalyzed intramolecular carboalkoxylation of alkynes
J. Org. Chem. 2011, 76, 3791-3796
- Oliveira, E.; Costa, S. S. P.; Raposo, M. M. M.; Nieto Faza, O. and Lodeiro, C.
Synthesis, characterization, fluorescence and DFT Studies on new Cu(II), Ni(II) and Hg(II) complexes with emissive thienylbenzoxazolyl-alanine ligands
Inorg. Chim. Acta 2011, 366, 154-160
- Nieto Faza, Olalla; Alvarez Rodriguez, Roi and Silva Lopez, Carlos
Performance of Density Functional Theory on Homogeneous Gold Catalysis
Theor. Chem. Acc. 2011, 128, 647-661
Top
2010
- Nieto Faza, O.; Feldman, K. S. and Silva Lopez, C.
Cyclization cascade of allenyl azides: Synergy between theory and experiment
Curr. Org. Chem. 2010, 14, 1646-1657
- Sanz, R.; Miguel, D.; Gohain, M.; Garcia Garcia, P.; Fernandez Rodriguez, M.; Gonzalez Perez, A.; Nieto Faza, O.; de Lera, A. and Rodriguez, F.
Synthesis of Diverse Indole-Containing Scaffolds by Gold(I)-Catalyzed Tandem Reactions of 3-Propargylindoles Initiated by 1,2-Indole Migrations: Scope and Computational Studies.
Chem. Eur. J. 2010, 16, 9818-9828
- Mameli, M.; Lippolis, V.; Caltagirone, C.; Capelo, J. L.; Nieto Faza, O. and Lodeiro, C.
Hg2+ detection by new anthracene pendant-arm derivatives of mixed N/S-, and N/S/O-donor macrocycles: Fluorescence, matrix assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) and DFT studies
Inorg. Chem. 2010, 49, 8276-8286
Top
2009
- Nieto Faza, O.; Silva Lopez, C.; Gonzalez Perez, A. B.; Perez Rodriguez, M. and de Lera, A. R.
Torquoselectivity in the electrocyclic ring-opening of cyclopropyl anions
J. Phys. Org. Chem. 2009, 22, 378-385
- Nieto Faza, O.; Silva Lopez, C.; Alvarez, R. and de Lera, A. R.
Regio, peri and torquoselectivity in hydroxy heptatrienyl cation electrocyclizations. The iso/homo-Nazarov reaction.
Chem. Eur. J. 2009, 15, 1944-1956
- Silva Lopez, C.; Nieto Faza, Olalla and de Lera, A. R.
Electrocyclic ring opening of charged cis-bicyclo[3.2.0]heptadiene and heterocyclic derivatives. The anti-Woodward-Hoffmann quest (II)
J. Org. Chem. 2009, 74, 2396-2402
- Gonzalez Perez, A.; Silva Lopez, C.; Marco-Contelles, J.; Nieto Faza, O.; Soriano, E. and de Lera, A. R.
Mechanism of the Gold-catalyzed rearrangement of (3-acyloxyprop-1-ynyl)oxiranes: a dual role of the catalyst
J. Org. Chem. 2009, 74, 2982-2991
- Feldman, K. S.; Hester II, D. K.; Iyer, M. R.; Munson, P. J.; Silva Lopez, C.; and Nieto Faza, O.
Allenyl azide cycloaddition chemistry. 2,3-cyclopentennelated indole synthesis through indolidene intermediates
J. Org. Chem. 2009, 74, 4958-4974
- Fernandes, L.; Boucher, M.; Fernandez-Lodeiro, J.; Oliveira, E.; Nuñez, C.; Santos, H. M.; Capelo, J. L.; Nieto Faza, O.; Bertolo, E. and Lodeiro, C.
Exploiting anionic and cationic interactions with a new emissive imine-based β-naphtol molecular probe
Inorg. Chem. Commun. 2009, 12, 905-912
- Silva Lopez, C.; Alvarez, R.; Dominguez, M.; Nieto Faza, O. and de Lera, A. R.
The complex thermal behaviour of 11-cis-Retinal, the Ligand of the Visual Pigments
J. Org. Chem. 2009, 74, 1007-1013
Top
2008
- Alvarez, R.; Perez, M.; Nieto Faza, O. and de Lera, A. R.
Associative transmetallation in the Stille cross-coupling reaction to form dienes: theoretical insights into the open pathway
Organometallics 2008, 27, 3378–3389
- Feldman, K. S.; Iyer, M. R.; Silva Lopez, C. and Nieto Faza, O.
Allenyl azide cycloaddition chemistry: exploration of the scope and mechanism of cyclopentennelated dihydropyrrole synthesis through azatrimethylenemethane intermediates
J. Org. Chem. 2008, 73, 5090–5099
- Feldman, K. S.; Hester II, D. K.; Silva Lopez, C. and Nieto Faza, O.
Allenyl azide cycloaddition chemistry. Photochemical initiation and CuI mediation leads to improved regioselectivity
Org. Lett. 2008, 10, 1665–1668
- Silva Lopez, C.; Nieto Faza, O.; and de Lera, A. R.
Characterization of the switch in the mechanism of an intramolecular Diels-Alder reaction
J. Org. Chem. 2008, 73, 467–473
Top
2007
- Carlos Silva Lopez, Olalla Nieto Faza and Angel R. de Lera
Electrocyclic ring opening of cis-bicyclo[m.n.0]alkenes: The
anti-Woodward-Hoffmann quest
Chem. Eur. J. 2007, 13, 5009-5017
- Silva Lopez, C.; Nieto Faza, O.; Feldman, K. S.; Iyer, M. R. and Hester, D. K.
Cyclization cascade of allenyl azides: a dual mechanism
J. Am. Chem. Soc. 2007, 129, 7638-7646
- Silva Lopez, C.; Nieto Faza, O.; Souto Salgado, J. A.; Alvarez, R. and de Lera, A. R.
Pseudopericyclic design drives antara-antara [1-5] methylene sigmatropic shifts from a stepwise to a concerted mechanism
J. Comput. Chem. 2007, 28, 1411-1416
- Nieto Faza, O.; Silva Lopez, C.; and de Lera, A. R.
Sulfoxide-induced stereoselection in [1-5]-sigmatropic hydrogen shifts of vinylallenes. A computational study.
J. Org. Chem. 2007, 72, 2617-2624
- Alvarez, R.; Nieto Faza, O.; de Lera, A. R. and Cardenas, D. J.
A density functional theory study of the Stille cross-coupling via associative transmetalation. The role of ligands and coordinating solvents
Adv. Synth. Catal. 2007, 349, 887--906
Top
2006
- Carlos Silva, Olalla Nieto, Rosana Alvarez and Angel R. de Lera
Cycloisomerization of Activated (2E,4Z)-Heptatrienoate and Its Relevance to Crispatene (Bio)synthesis. A Case of Concerted and Stepwise Uncertainty
J. Org. Chem. 2006, 71, 4497-4501
- Carlos Silva, Olalla Nieto and Angel R. de Lera
Computational study and analysis of the kinetic isotope effects of the rearrangement of cis-bicyclo[4.2.0]oct-7-ene to cis,cis-cycloocta-1,3-diene
Org. Lett. 2006, 8, 2055-2058
- Olalla Nieto, Carlos Silva, Rosana Alvarez and Angel R. de Lera
The mechanism of the gold(I)-catalyzed Rautenstrauch rearrangement: A center-to helix-to center chirality transfer
J. Am. Chem. Soc. 2006, 128, 2434-2437
- Rosana Alvarez, Olalla Nieto, Carlos Silva and Angel R. de Lera
Computational Characterization of a Complete Palladium-Catalyzed Cross-Coupling Process: The Associative Transmetalation in the Stille Reaction
Org. Lett. 2006, 8, 35-38
- Timothy J. Giese, Brent A. Gregersen, Yun Liu, Kwangho Nam, Evelyn Mayaan, Adam Moser, Kevin Range, Olalla Nieto Faza, Carlos Silva Lopez, Angel Rodriguez de Lera, Gijs Schaftenaar, Xabier Lopez, Tai-Sung Lee, George Karypis and Darrin M. York
QCRNA 1.0: A database of quantum calculations for RNA catalysis
J. Mol. Graph. Model. 2006, 25 423-433
Top
2005
- Carlos Silva Lopez, Olalla Nieto Faza, Susana Lopez Estevez and Angel R. de Lera
Computation of vertical excitation energies of retinal and analogs: Scope and limitations
J. Comp. Chem. 2005, 27 116-123
- Olalla Nieto, Carlos Silva, Rosana Alvarez and Angel R. de Lera
Mechanistic subtleties in the cyclopentannelation of allenolate allyl carbamates: the origin of the center-to-center
chirality transfer
Chem. Commun. 2005, 4285-4287
- José A. Souto, Carlos Silva, Olalla Nieto Rosana Alvarez and Angel R. de Lera
2-Alkylidenesulfol-3-enes by (Regio and) Stereoselective Cheletropic Addition of SO2 to (Di)vinylallenes
Org. Lett. 2005, 7, 1565-1568
- Carlos Silva, Rosana Alvarez, Belén Vaz, Olalla Nieto and Angel R. de Lera
On the Simple Diastereoselectivity of the Vinylogous Mukaiyama Aldol Reaction of 2-Trimethylsiloxyfuran and Aldehydes
J. Org. Chem. 2005, 70, 3654-3659
- Carlos Silva, Olalla Nieto, Fernando P. Cossio, Darrin M. York and Angel R. de Lera
Ellipticity: A Convenient Tool to Characterize Electrocyclic Reactions
Chemistry: Eur. J. 2005, 11, 1734-1738
- Carlos Silva, Olalla Nieto, Darrin M. York and Angel R. de Lera
Pseudorotation Barriers of Biological Oxyphosphoranes: A Challenge for Simulations of Ribozyme Catalysis
Chemistry: Eur. J. 2005, 11, 2081-2093
Top
2004
- Olalla Nieto, Carlos Silva, Rosana Alvarez and Angel R. de Lera
Conrotatory Ring Opening Reactions of Cyclopropyl Anions in Monocyclic and Tricyclic Systems
Org. Lett. 2004, 6, 901-904
- Olalla Nieto, Carlos Silva, Rosana Alvarez and Angel R. de Lera
The Woodward-Hoffmann-DePuy rule revisited
Org. Lett. 2004, 6, 905-908
- Carlos Silva, Olalla Nieto, Brent A. Gregersen, X. Lopez, Angel R. de Lera and D. M. York
Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis
Chem. Phys. Chem. 2004, 5, 1045-1049
- Carlos Silva, Olalla Nieto, Darrin M. York and Angel R. de Lera
Theoretical Study of the Vinyl Allene Oxide to Cyclopent-2-en-1-one Rearrangement: Mechanism, Torquoselectivity and Solvent Effects
J. Org. Chem. 2004, 69, 3635-3644
- Olalla Nieto, Carlos Silva, Rosana Alvarez and Angel R. de Lera
Theoretical Study of the Electrocyclic Ring Closure of Hydroxypentadienyl Cations
Chem. Eur. J. 2004, 10, 4324-4333
- Olalla Nieto, Carlos Silva, Rosana Alvarez and Angel R. de Lera
Solvolytic Ring Opening Reactions of Cyclopropyl Halides. An Assessment of the Woodward-Hoffmann-DePuy Rule
J. Org. Chem. 2004, 69, 9002-9010
Top
Noyori Hydrogenation: Aromaticity, Synchronicity and Activation Strain Analysis
J. Org. Chem. 2013, 78, 5669
Computational study of gold-catalyzed homo- and cross-coupling reactions
J. Org. Chem. 2013, 78 , 4929
Computational insights on the mechanism of the catalytic hydrogenation with BINAP/diamine-Ru complexes: the role of base and origin of selectivity
Chem. Commun. 2013, 49, 4277-4279
Bis(o-methylserotonin)-containing iridium(III) and ruthenium(II) complexes as new cellular imaging dyes: synthesis, applications, and photophysical and computational studies
J. Biol. Inorg. Chem. 2013, ASAP
Theoretical and experimental exploration of the photochemistry of resveratrol: beyond the simple double bond isomerization
Org. Biomol. Chem. 2012, 10, 9175-9182
Mechanistic and stereochemical insights on the Pt-catalyzed rearrangement of oxiranylpropargylic ester to cyclopentenones
J. Org. Chem. 2012, 77, 8733-8743
DFT-based insights into Pd-Zn cooperative effects in oxidative addition and reductive elimination processes relevant to Negishi cross-couplings
Organometallics 2012, 31, 2053-2058
Novel emissive podands based on 8-OH-quinoline: synthesis, fluorescence materials, DFT and complexation studies
Inorg. Chim. Acta 2012, 381, 218-228
DFT-Based Mechanistic Insights into Noble Metal-Catalyzed Rearrangement of Propargylic Derivatives: Chirality Transfer Processes
Top. Curr. Chem. 2011, 302, 81-130
On the memory of chirality in gold(I)-catalyzed intramolecular carboalkoxylation of alkynes
J. Org. Chem. 2011, 76, 3791-3796
Synthesis, characterization, fluorescence and DFT Studies on new Cu(II), Ni(II) and Hg(II) complexes with emissive thienylbenzoxazolyl-alanine ligands
Inorg. Chim. Acta 2011, 366, 154-160
Performance of Density Functional Theory on Homogeneous Gold Catalysis
Theor. Chem. Acc. 2011, 128, 647-661
Cyclization cascade of allenyl azides: Synergy between theory and experiment
Curr. Org. Chem. 2010, 14, 1646-1657
Synthesis of Diverse Indole-Containing Scaffolds by Gold(I)-Catalyzed Tandem Reactions of 3-Propargylindoles Initiated by 1,2-Indole Migrations: Scope and Computational Studies.
Chem. Eur. J. 2010, 16, 9818-9828
Hg2+ detection by new anthracene pendant-arm derivatives of mixed N/S-, and N/S/O-donor macrocycles: Fluorescence, matrix assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) and DFT studies
Inorg. Chem. 2010, 49, 8276-8286
Torquoselectivity in the electrocyclic ring-opening of cyclopropyl anions
J. Phys. Org. Chem. 2009, 22, 378-385
Regio, peri and torquoselectivity in hydroxy heptatrienyl cation electrocyclizations. The iso/homo-Nazarov reaction.
Chem. Eur. J. 2009, 15, 1944-1956
Electrocyclic ring opening of charged cis-bicyclo[3.2.0]heptadiene and heterocyclic derivatives. The anti-Woodward-Hoffmann quest (II)
J. Org. Chem. 2009, 74, 2396-2402
Mechanism of the Gold-catalyzed rearrangement of (3-acyloxyprop-1-ynyl)oxiranes: a dual role of the catalyst
J. Org. Chem. 2009, 74, 2982-2991
Allenyl azide cycloaddition chemistry. 2,3-cyclopentennelated indole synthesis through indolidene intermediates
J. Org. Chem. 2009, 74, 4958-4974
Exploiting anionic and cationic interactions with a new emissive imine-based β-naphtol molecular probe
Inorg. Chem. Commun. 2009, 12, 905-912
The complex thermal behaviour of 11-cis-Retinal, the Ligand of the Visual Pigments
J. Org. Chem. 2009, 74, 1007-1013
Associative transmetallation in the Stille cross-coupling reaction to form dienes: theoretical insights into the open pathway
Organometallics 2008, 27, 3378–3389
Allenyl azide cycloaddition chemistry: exploration of the scope and mechanism of cyclopentennelated dihydropyrrole synthesis through azatrimethylenemethane intermediates
J. Org. Chem. 2008, 73, 5090–5099
Allenyl azide cycloaddition chemistry. Photochemical initiation and CuI mediation leads to improved regioselectivity
Org. Lett. 2008, 10, 1665–1668
Characterization of the switch in the mechanism of an intramolecular Diels-Alder reaction
J. Org. Chem. 2008, 73, 467–473
Electrocyclic ring opening of cis-bicyclo[m.n.0]alkenes: The anti-Woodward-Hoffmann quest
Chem. Eur. J. 2007, 13, 5009-5017
Cyclization cascade of allenyl azides: a dual mechanism
J. Am. Chem. Soc. 2007, 129, 7638-7646
Pseudopericyclic design drives antara-antara [1-5] methylene sigmatropic shifts from a stepwise to a concerted mechanism
J. Comput. Chem. 2007, 28, 1411-1416
Sulfoxide-induced stereoselection in [1-5]-sigmatropic hydrogen shifts of vinylallenes. A computational study.
J. Org. Chem. 2007, 72, 2617-2624
A density functional theory study of the Stille cross-coupling via associative transmetalation. The role of ligands and coordinating solvents
Adv. Synth. Catal. 2007, 349, 887--906
Cycloisomerization of Activated (2E,4Z)-Heptatrienoate and Its Relevance to Crispatene (Bio)synthesis. A Case of Concerted and Stepwise Uncertainty
J. Org. Chem. 2006, 71, 4497-4501
Computational study and analysis of the kinetic isotope effects of the rearrangement of cis-bicyclo[4.2.0]oct-7-ene to cis,cis-cycloocta-1,3-diene
Org. Lett. 2006, 8, 2055-2058
The mechanism of the gold(I)-catalyzed Rautenstrauch rearrangement: A center-to helix-to center chirality transfer
J. Am. Chem. Soc. 2006, 128, 2434-2437
Computational Characterization of a Complete Palladium-Catalyzed Cross-Coupling Process: The Associative Transmetalation in the Stille Reaction
Org. Lett. 2006, 8, 35-38
QCRNA 1.0: A database of quantum calculations for RNA catalysis
J. Mol. Graph. Model. 2006, 25 423-433
Computation of vertical excitation energies of retinal and analogs: Scope and limitations
J. Comp. Chem. 2005, 27 116-123
Mechanistic subtleties in the cyclopentannelation of allenolate allyl carbamates: the origin of the center-to-center chirality transfer
Chem. Commun. 2005, 4285-4287
2-Alkylidenesulfol-3-enes by (Regio and) Stereoselective Cheletropic Addition of SO2 to (Di)vinylallenes
Org. Lett. 2005, 7, 1565-1568
On the Simple Diastereoselectivity of the Vinylogous Mukaiyama Aldol Reaction of 2-Trimethylsiloxyfuran and Aldehydes
J. Org. Chem. 2005, 70, 3654-3659
Ellipticity: A Convenient Tool to Characterize Electrocyclic Reactions
Chemistry: Eur. J. 2005, 11, 1734-1738
Pseudorotation Barriers of Biological Oxyphosphoranes: A Challenge for Simulations of Ribozyme Catalysis
Chemistry: Eur. J. 2005, 11, 2081-2093
Conrotatory Ring Opening Reactions of Cyclopropyl Anions in Monocyclic and Tricyclic Systems
Org. Lett. 2004, 6, 901-904
The Woodward-Hoffmann-DePuy rule revisited
Org. Lett. 2004, 6, 905-908
Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis
Chem. Phys. Chem. 2004, 5, 1045-1049
Theoretical Study of the Vinyl Allene Oxide to Cyclopent-2-en-1-one Rearrangement: Mechanism, Torquoselectivity and Solvent Effects
J. Org. Chem. 2004, 69, 3635-3644
Theoretical Study of the Electrocyclic Ring Closure of Hydroxypentadienyl Cations
Chem. Eur. J. 2004, 10, 4324-4333
Solvolytic Ring Opening Reactions of Cyclopropyl Halides. An Assessment of the Woodward-Hoffmann-DePuy Rule
J. Org. Chem. 2004, 69, 9002-9010