- About
- Selected Publications
Director of Technical Support, Gaussian Inc.
Ph.D., Universidad de Extremadura (Badajoz, Spain)
Post-Doctoral Fellow, University of California, Los Angeles
Research Interests
- Organic reaction mechanisms
- Enzyme catalysis
- DFT methods
- Clemente, F. R.; Vreven, T.; Frisch, M. J. “Getting the Most out of ONIOM: Guidelines and Pitfalls” in Quantum Biochemistry; Matta, C. F., Ed. (Wiley-VCH, Weinheim, Germany, 2010), Ch. 2, pp. 61-83; ISBN 978-3-527-32322-7.
- Zhu, H.; Clemente, F. R.; Houk, K. N.; Meyer, M. P. “Rate Limiting Step Precedes C-C Bond Formation in the Archetypical Proline-Catalyzed Intramolecular Aldol Reaction”, J. Am. Chem. Soc. 131 (2009) 1632-1633.
- Pieniazek, S. N.; Clemente, F. R.; Houk, K. N. “Sources of error in DFT computations of C-C bond formation thermochemistries: π → σ transformations and error cancellation by DFT methods”, Angew. Chem. Int. Ed. 47 (2008) 7746-7749.
- Jiang, L.; Althoff, E. A.; Clemente, F. R.; Doyle, L.; Rothlisberger, D.; Zanghellini, A.; Gallaher, J. L.; Betker, J. L.; Tanaka, F.; Barbas, C. F.; Hilvert, D.; Houk, K. N.; Stoddard, B. L.; Baker, D. “De novo computational design of retro-aldol enzymes”, Science 319 (2008) 1387-1391.
- Zhang, X.; DeChancie, J.; Gunaydin, H.; Chowdry, A. B.; Clemente, F. R.; Smith, A. J. T.; Handel, T. M.; Houk, K. N. “Quantum mechanical design of enzyme active sites”, J. Org. Chem. 73 (2008) 889-899.
- DeChancie, J.; Clemente, F. R.; Smith, A. J. T.; Gunaydin, H.; Zhao, Y. L.; Zhang, X. Y.; Houk, K. N. “How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design”, Protein Sci. 16 (2007) 1851-1866.
- Chuang, S.-C.; Clemente, F. R.; Khan, S. I.; Houk, K. N.; Rubin Y. “Approaches to Open Fullerenes: A 1,2,3,4,5,6-Hexaadduct of C60”, Org. Lett. 8 (2006) 4525-4528.
- Clemente, F. R.; Houk, K. N. “Theoretical Studies of Stereoselectivities of Intramolecular Aldol Cyclizations Catalyzed by Amino Acids”, J. Am. Chem. Soc. 127 (2005) 11294-11302.
- Clemente, F. R.; Houk, K. N. “Computational Evidence for the Enamine Mechanism of Intramolecular Aldol Reactions Catalyzed by Proline”, Angew. Chem. Int. Ed. 43 (2004) 5766-5768.
- Allemann, C.; Gordillo, R.; Clemente, F. R.; Cheong, P. H.; Houk, K. N. “Theory of Asymmetric Organocatalysis of Aldol and Related Reactions: Rationalizations and Predictions”, Acc. Chem. Res. 37 (2004) 558-569.
- García Ruano, J. L.; Fraile, A.; González, G.; Martín, M. R.; Clemente, F. R.; Gordillo, R. “The Role of Steric and Electronic Interactions in the Stereocontrol of the Asymmetric 1,3-Dipolar Reactions of 5-Ethoxy-3-p-(S)-tolylsulfinylfuran-2(5H)-ones with Diazoalkanes: Theoretical Calculations and Experimental Evidences”, J. Org. Chem. 68 (2003) 6522-6534.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Jiménez, J. L.; Palacios, J. C. “1,3-Dipolar Cycloaddition of 2-Dialkylaminothioisomünchnones with Aliphatic Aldehydes: Synthesis of -Lactams and Thiiranes, Structure Elucidation, and Rationale for Chemoselective Fragmentation of Cycloadducts”, J. Org. Chem. 68 (2003) 6338-6348.
- Avalos, M.; Babiano, R.; Barneto, J. L.; Cintas, P.; Clemente, F. R.; Jiménez, J. L.; Palacios, J. C. “Conformation of Secondary Amides. A Predictive Algorithm That Correlates DFT-Calculated Structures and Experimental Proton Chemical Shifts”, J. Org. Chem. 68 (2003) 1834-1842.
- García Ruano, J. L.; Clemente, F. R.; González Gutiérrez, L.; Gordillo, R.; Martín Castro, A. M.; Rodríguez Ramos, J. H. “Cyclic Vinyl p-Tolyl Sulfilimines as Chiral Dienophiles: Theoretical Study on the Stereoselectivity, Lewis Acid Catalysis and Solvent Effects in Their Diels-Alder Reactions”, J. Org. Chem. 67 (2002) 2926-2933.
- García Ruano, J. L.; Alemparte, C.; Clemente, F. R.; González Gutiérrez, L.; Gordillo, R.; Martín Castro, A. M.; Rodríguez Ramos, J. H. “Cyclic Vinyl p-Tolyl Sulfilimines as Chiral Dienophiles: Diels-Alder Reactions with Furan and Acyclic Dienes”, J. Org. Chem. 67 (2002) 2919-2925. [Erratum: – J. Org. Chem. 67 (2002) 7168.]
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Hursthouse, M. B.; Jiménez, J. L.; Light, M. E.; Palacios, J. C. “Novel Acid-catalyzed Rearrangement of Tetrahydro-1,2,3,4-tetrazines: Unexpected Formation of Glycosazones”, J. Org. Chem. 67 (2002) 2378-2381.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Jiménez, J. L.; Palacios, J. C. “Experimental and Theoretical Insights Regarding the Cycloaddition Reaction of Carbohydrate-based 1,2-Diaza-1,3-butadienes and Acrylonitrile. A Model Case for the Behavior of Chiral Azoalkenes and Unsymmetric Olefins”, J. Org. Chem. 67 (2002) 2241-2251.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Hursthouse, M. B.; Jiménez, J. L.; Light, M. E.; Palacios, J. C. “A cycloaddition strategy for the synthesis of thiirane-containing glycomimetics”, Tet. Asymm. 12 (2001) 2265-2268.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Hursthouse, M. B.; Jiménez, J. L.; Light, M. E.; Palacios, J. C. “Carbohydrates as chiral controllers: synthesis of dihydrothieno-[2,3-c]furanones”,Tet. Asymm. 12 (2001) 2261-2264.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Jiménez, J. L.; Palacios, J. C. “Synergic Effect of Vicinal Stereocenters in [3 + 2] Cycloadditions of Carbohydrate Azadipolarophiles and Mesoionic Dipoles: Origin of Diastereofacial Selectivity”, J. Org. Chem. 66 (2001) 5139-5145.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Jiménez, J. L.; Palacios, J. C. “The First DFT Study on the [4+2]-Cycloaddition Reactions of 1,2-Diaza-1,3-butadiene with Alkenes”, J. Org. Chem. 65 (2000) 8251-8259.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Gordillo, R.; Jiménez, J. L.; Palacios, J. C.; Raithby, P. R. “Diastereoselective Cycloadditions of 1,3-Thiazolium-4-olates with Chiral 1,2-Diaza-1,3-butadienes”, J. Org. Chem. 65 (2000) 5089-5097.
- Avalos, M.; Babiano, R.; Cintas, P.; Clemente, F. R.; Jiménez, J. L.; Palacios, J. C.; Sánchez, J. B. “Hetero-Diels-Alder Reactions of Homochiral 1,2-Diaza-1,3-butadienes with Diethyl Azodicarboxylate under Microwave Irradiation. Theoretical Rationale of the Stereochemical Outcome”, J. Org. Chem. 64 (1999) 6297-6305.
Last update: 10 August 2016
