Publications

2021

68. Submitted for publication.

67. Submitted for publication. (Perspective)

66. Submitted for publication. Preprint: https://doi.org/10.26434/chemrxiv.14452158.v1

65. Submitted for publication

64. Submitted for publication.

63. Rosa V. Espinoza, Kersti Caddell Haatveit, S. Wald Grossman, Jin Yi Tan, Caylie A. McGlade, Yogan Khatri, Sean A. Newmister, Jennifer J. Schmidt, Marc Garcia-Borràs, John Montgomery, K. N. Houk, David H. Sherman, “Engineering P450 TamI as an Iterative Biocatalyst for Selective Late-Stage C-H Functionalization and Epoxidation of Tirandamycin Antibiotics“, ACS Catal., Accepted for publication, (2021). Preprint: https://doi.org/10.26434/chemrxiv.14213984.v1 (Open Access)

62. Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs*, Martin Weissenborn*, “Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase“, ACS Catal., Accepted for publication, (2021). DOI: 10.1021/acscatal.1c00847
Preprint: https://doi.org/10.26434/chemrxiv.13265618.v1 (Open Access)

61. Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs*, Martin J. Weissenborn*, “Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations“, Catal. Sci. Technol., ASAP, (2021) . DOI: 10.1039/d0cy02457k (Open Access)

60. Marc Garcia-Borràs*, S. B. Jennifer Kan, Russell D. Lewis, Allison Tang, Gonzalo Jimenez-Osés, Frances H. Arnold*, K. N. Houk*, “Origin and Control of Chemoselectivity in Cytochrome c Catalyzed Carbene Transfer into Si–H and N–H bonds“, J. Am. Chem. Soc., vol.143, iss.18, p.7114-7123, (2021) . DOI: 10.1021/jacs.1c02146
Preprint: https://doi.org/10.26434/chemrxiv.14102363.v1 (Open Access)

59. Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz, “Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics“, Nat Commun, vol.12, iss.1, 1621, (2021) . DOI: 10.1038/s41467-021-21833-w  . BioRxiv, (Open Access).

58. Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel Angel Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs*, Frederic Cadet*, Manfred T. Reetz*, “Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation“, ChemBioChem, vol.22, iss.5, p.904-914, (2021) . DOI: 10.1002/cbic.202000612 (Open Access)

2020

57. Sean A. Newmister, Kinshuk Raj Srivastava, Rosa V. Espinoza, Kersti Caddell Haatveit, Yogan Khatri, Rachel M. Martini, Marc Garcia-Borràs, Larissa M. Podust, K. N. Houk, David. H. Sherman, “Molecular Basis of Iterative CH Oxidation by TamI, a Multifunctional P450 Monooxygenase from the Tirandamycin Biosynthetic Pathway“, ACS Catal., vol.10, iss.22, p.13445-13454, (2020) . DOI: 10.1021/acscatal.0c03248 chemRxiv,

56. Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi, “Regioselective Synthesis and Characterization of tris- and tetra-Prato Adducts of M3N@C80 (M = Y, Gd)“, J. Am. Chem. Soc., vol.142, iss.30, p.12954-12965, (2020) . DOI: 10.1021/jacs.9b13768 .

55Liliana Calzadíaz Ramírez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs*, Arren Bar-Even*, Carlos G. Acevedo-Rocha*, “In vivo selection for formate dehydrogenases with high efficiency and specificity towards NADP+“, ACS Catal., vol.10, iss.14, p.7512-7525, (2020) . DOI: 10.1021/acscatal.0c01487 .  bioRxiv,

54. Aitao Li, Carlos G. Acevedo-Rocha, Lorenzo D’Amore, Jinfeng Chen, Yaqin Peng, Marc Garcia-Borràs, Chenghua Gao, Jinmei Zhu, Harry Rickerby, Sílvia Osuna, Jiahai Zhou, Manfred T. Reetz, “Regio- and Stereoselective Steroid Hydroxylation at the C7-Position by Cytochrome P450 Monooxygenase Mutants“, Angew. Chem. Int. Ed., vol.59, iss.30, p.12499-12505, (2020) . DOI: 10.1002/anie.202003139 . Selected as Hot Paper.

53. Susanne Bhär, Sabine Brinkmann-Chen, Marc Garcia-Borràs, John M. Roberts, Dimitris E. Katsoulis, K. N. Houk, Frances H. Arnold “Selective Enzymatic Oxidation of Silanes to Silanols“, Angew. Chem. Int. Ed., vol.59, iss.36, p.15507-15511, (2020) . DOI: 10.1002/anie.202002861 . Selected as Hot Paper. ChemRxiv, February 10, (2020). DOI: 10.26434/chemrxiv.11996379.v1

52. Mackenzie W. Krone, Katherine I. Albanese, Gage O. Leighton, Cyndi Qixin He, Ga Young Lee, Marc Garcia-Borràs, Alex J. Guseman, David C. Williams Jr., K. N. Houk, Eric M. Brustad, Marcey L. Waters, “Thermodynamic Consequences of Tyr to Trp Mutations in the Cation-π-Mediated Binding of Trimethyllysine by the HP1 Chromodomain“, Chem. Sci., vol.11, iss.13, p.3495-3500, (2020) . DOI: 10.1039/D0SC00227E

51. Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas, “Supramolecular Fullerene Sponges As Catalytic Masks for Regioselective Functionalization of C60“, Chem, vol.6, iss.1, p.169-186, (2020) . DOI: 10.1016/j.chempr.2019.10.010

2019

50. Matthew D. DeMars, Nathan L. Samora, Song Yang, Marc Garcia-Borràs, Jacob N. Sanders, K. N. Houk, Larissa M. Podust, David H. Sherman, “Exploring the molecular basis for substrate specificity in homologous macrolide biosynthetic cytochromes P450“, J. Biol. Chem., vol.294, iss.44, p.15947-15961, (2019) . DOI: 10.1074/jbc.RA119.010352

49. Yujuan Cai, Yang Hai, Masao Ohashi, Cooper S. Jamieson, Marc Garcia-Borràs, K. N. Houk, Jiahai Zhou, Yi Tang, “Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI“, Nat. Chem., vol.11, iss.9, p.812-820, (2019) . DOI: 10.1038/s41557-019-0294-x . BioRxiv, December 10, (2018). DOI: 10.1101/491761 (Open Access).

48. Olesya Semivrazhskaya, Adrian Romero-Rivera, Safwan Aroua, Sergey I. Troyanov, Marc Garcia-Borràs, Steven Stevenson, Sílvia Osuna, and Yoko Yamakoshi, “Structures of Gd3N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization and Computational Study“, J. Am. Chem. Soc., vol.141, iss.28, p.10988-10993, (2019) . DOI: 10.1021/jacs.9b05603  .

47. Melodie M. Machovina1, Sam J. B. Mallinson1, Brandon C. Knott1, Alexander W. Meyers1, Marc Garcia-Borràs1, Lintao Bu, Japheth E. Gado, April Oliver, Graham P. Schmidt, Daniel J. Hinchen, Michael F. Crowley, Christopher W. Johnson, Ellen L. Neidle, Christina M. Payne, Kendall N. Houk, Gregg T. Beckham, John E. McGeehan, Jennifer L. DuBois, “Enabling microbial syringol conversion through structure-guided protein engineering“, Proc Natl Acad Sci USA, vol.116, iss.28, p.13970-13976, (2019) . DOI: 10.1073/pnas.1820001116 (1 M.M.M., S.J.B.M., B.C.K., A.W.M., and M.G.-B. contributed equally to this work)

46. Korinne Liosi, Adrian Romero-Rivera, Olesya Semivrazhskaya, Caravaggio D. Caniglia, Marc Garcia-Borràs, Nils Trapp, Sílvia Osuna, and Yoko Yamakoshi, “Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction“, Org. Lett., vol.21, iss.13, p.5162-5166, (2019) . DOI: 10.1021/acs.orglett.9b01756

45. Zhongyue Yang, Cooper S. Jamieson, Xiao-Song Xue, Marc Garcia-Borràs, Tyler Benton, Xiaofei Dong, Fang Liu, K. N. Houk, “Mechanisms and dynamics of reactions involving entropic intermediates“, Trends in Chemistry, vol.1, iss.1, p.22-34, (2019) . DOI: 10.1016/j.trechm.2019.01.009

44. Xiao-Song Xue‡, Cooper S Jamieson‡, Marc Garcia-Borràs‡, Xiaofei Dong‡, Zhongyue Yang, Kendall N. Houk, “An Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity“, J. Am. Chem. Soc., vol.141, iss.3, p.1217-1221, (2019) . DOI: 10.1021/jacs.8b12674 (‡: These authors contributed equally)

43. Kersti Caddell Haatveit, Marc Garcia-Borràs, Kendall N. Houk, “Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts“, Front. Chem., vol.6, Article 663, (2019) . DOI: 10.3389/fchem.2018.00663

42. Cristina García-Simón, Alba Monferrer, Marc Garcia-Borràs, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas, “Size-selective encapsulation of C60 and C60-derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule“, Chem. Commun., vol.55, iss.6, p.798-801, (2019) . DOI: 10.1039/C8CC07886F

41. Xiongyi Huang‡, Marc Garcia-Borràs‡, Kun Miao, S. B. Jennifer Kan, Arjun Zutshi, K. N. Houk, Frances H. Arnold, “A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons“, ACS Cent. Sci., vol.5, iss.2, p.270-276, (2019) . DOI: 10.1021/acscentsci.8b00679ChemRxiv, September 26, (2018). DOI: 10.26434/chemrxiv.7130852 (Open Access) (‡: These authors contributed equally)

2018

40. Guangyue Li, Marc Garcia-Borràs, Maximilian J. L. J. Fürst, Adriana Ilie, Marco W. Fraaije, Kendall N. Houk, Manfred T. Reetz, “Overriding Traditional Electronic Effects in Biocatalytic Baeyer-Villiger Reactions by Directed Evolution“, J. Am. Chem. Soc., vol.140, iss.33, p.10464-10472, (2018) . DOI: 10.1021/jacs.8b04742

39. Sam J. B. Mallinson‡, Melodie M. Machovina‡, Rodrigo L. Silveira‡, Marc Garcia-Borràs‡, Nathan Gallup‡, Christopher W. Johnson, Mark D. Allen, Munir S. Skaf, Michael F. Crowley, Ellen L. Neidle, Kendall N. Houk, Gregg T. Beckham, Jennifer L. DuBois, John E. McGeehan, “A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion“, Nat. Commun., vol.9, p.2487, (2018) . DOI: 10.1038/s41467-018-04878-2 . (‡ These authors contributed equally) (Open Access)

38. Russell D. Lewis1, Marc Garcia-Borràs1, Matthew J. Chalkley, Andrew R. Buller, K. N. Houk, S. B. Jennifer Kan, Frances H. Arnold, “Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase“, Proc Natl Acad Sci USA, vol.115, iss.28, p.7308-7313, (2018). DOI: 10.1073/pnas.1807027115 (1 R.D.L. and M.G.-B. contributed equally to this work)

37. Shu-Shan Gao, Tao Zhang, Marc Garcia-Borràs, Yiu-Sun Hung, John M. Billingsley, K. N. Houk, Youcai Hu, and Yi Tang, “Biosynthesis of Heptacyclic Duclauxins Requires Extensive Redox Modifications of the Phenalenone Aromatic Polyketide“, J. Am. Chem. Soc., vol.140, iss.22, p.6991-6997, (2018). DOI: 10.1021/jacs.8b03705

36. Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, and Miquel Solà, “Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character“, Chem. Eur. J., vol.24, iss.39, p.9853-9859, (2018). DOI: 10.1002/chem.201800878

35. Eila Serrano-Hervás, Guillem Casadevall, Marc Garcia-Borràs, Ferran Feixas, and Sílvia Osuna, “Epoxide hydrolase conformational heterogeneity for the resolution of bulky pharmacologically-relevant epoxide substrates“, Chem. Eur. J., vol.24, iss.47, p.12254-12258, (2018). DOI: 10.1002/chem.201801068

34. Ouissam El Bakouri, Marc Garcia-Borràs, Rosa M. Girón, Salvatore Filippone, Nazario Martín, Miquel Solà, “On the regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states“, Phys. Chem. Chem. Phys., vol.20, iss.17, p.11577-11585, (2018). DOI: 10.1039/C7CP07965F (Open Access) + Journal Cover: link + Listed as 2018 PCCP HOT articles themed collection

33. Sean A. Newmister, Shasha Li, Marc Garcia-Borràs, Jacob N. Sanders, Song Yang, Andrew N. Lowell, Fengan Yu, Janet L. Smith, Robert M. Williams, K. N. Houk, David H. Sherman, “Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis“, Nat. Chem. Biol., vol.14, p.345–351, (2018). DOI: 10.1038/s41589-018-0003-x . BioRxiv DOI: 10.1101/173674 (Open Access)

2017

32. Adrian Romero-Rivera‡, Marc Garcia-Borràs‡*, Sílvia Osuna*, “The role of conformational dynamics in the evolution of retro-aldolase activity“, ACS Catal., vol.7, iss.12, p.8524-8532, (2017). (‡: The authors have equally contributed to the work). DOI: 10.1021/acscatal.7b02954 (Open Access+  Journal Cover: link

B2. Marc Garcia-Borràs, K. N. Houk, Gonzalo Jiménez-Osés, “Computational Design of Protein Function“. In “Chemical Biology No. 3: Computational Tools for Chemical Biology”, Sonsoles Martín-Santamaría, Ed. The Royal Society of Chemistry2018, pp. 87-107, ISBN: 978-1-78262-700-5DOI: 10.1039/9781788010139-00087

31. Eila Serrano-Hervás, Marc Garcia-Borràs*, Sílvia Osuna*, “Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium“, Org. Biomol. Chem., vol.15, iss.41, p.8827-8835, (2017) . DOI: 10.1039/C7OB01847A (Open Access)

30. Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatorre Filippone, Sílvia Osuna, Miquel Solà, Richard Whitby, Nazario Martín , “Effect of Incarcerated HF on the Exohedral Chemical Reactivity of HF@C60“, Chem. Commun., vol.53, p.10965-10965, (2017). DOI: 10.1039/C7CC05987F  +  Front Cover: DOI: 10.1039/C7CC90385E

29. Amy Elizabeth Fraley, Marc Garcia-Borràs, Ashootosh Tripathi, Dheeraj Khare, Eduardo V. Mercado-Marin, Hong Tran, Qingyun Dan, Gabrielle Webb, Katharine Watts, Phillip Crews, Richmond Sarpong, Robert M. Williams, Janet L Smith, K. N. Houk, and David H. Sherman, “Function and structure of MalA/MalA’, iterative halogenases for late-stage C-H functionalization of indole alkaloids“, J. Am. Chem. Soc., vol.139, iss.34, p.12060-12068, (2017) . DOI: 10.1021/jacs.7b06773

28. Marc Garcia-Borràs*, Josep M. Luis, Miquel Solà*, Sílvia Osuna* “The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes“, Inorg. Chim. Acta, vol.468, p.38-48, (2017). DOI: 10.1016/j.ica.2017.07.044 (Special Issue in honor of Prof. Luis Echegoyen)

27. Marc Garcia-Borràs*, Sílvia Osuna, Josep M. Luis, Miquel Solà*, “Rationalizing the Relative Abundances of Trimetallic Nitride Template-based Endohedral Metallofullerenes from Aromaticity Measures“, Chem. Commun., vol.53, p.4140-4143, (2017). DOI: 10.1039/C7CC01750B  (Open Access)

26. Shu-Shan Gao, Marc Garcia-Borràs, Joyann S. Barber, Yang Hai, Abing Duan, Neil K. Garg, K. N. Houk, Yi Tang, “Enzyme-Catalyzed Intramolecular Enantioselective Hydroalkoxylation“, J. Am. Chem. Soc., vol.139, iss.10, p.3639–3642, (2017). DOI: 10.1021/jacs.7b01089

25. Yi Zou, Marc Garcia-Borràs, Mancheng Tang, Yuichiro Hirayama, Dehai Li, Li Li, Kenji Watanabe, K. N. Houk, Yi Tang, “Enzyme-Catalyzed Cationic Epoxide Rearrangements in Quinolone Alkaloid Biosynthesis“, Nat. Chem. Biol., vol.13, p.325-332, (2017). DOI: 10.1038/nchembio.2283

24Marc Garcia-Borràs, Akihito Konishi, Andreas Waterloo, Yong Liang, Yang Cao, Constantin Hetzer, Dan Lehnherr, Frank Hampel, K. N. Houk, Rik Tykwinski, “Tautomerization and Dimerization of 6,13-Disubstituted Derivatives of Pentacene“, Chem. Eur. J., vol.23, iss.25, p.6111 – 6117, (2017). DOI: 10.1002/chem.201604099

23. Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna, “Computational tools for the evaluation of laboratory-engineered biocatalysts“, Chem. Commun., vol.53, p.284-297, (2017) . DOI: 10.1039/C6CC06055B (Open Access) + Included in the “Most downloaded articles of 2017: Physical and Environmental Chemistry” Chem. Commun. Themed collection.

2016

22. Yingzi Li, Sílvia Osuna, Marc Garcia-Borràs, Xiaotian Qi, Song Liu, K. N. Houk, Yu Lan, “Reactivity of Single-Walled Carbon Nanotubes in the Diels-Alder Cycloaddition Reaction: Distortion-Interaction Analysis along the Reaction Pathway“, Chem. Eur. J., vol.22, iss.36, p.12819-12824, (2016). DOI: 10.1002/chem.201601799

21. Robert Zaleśny, Marc Garcia-Borràs, Robert. W. Góra, Miroslav Medveď, and Josep M. Luis, “On the Physical Origins of Interaction-Induced Vibrational (Hyper)polarizabilities“, Phys. Chem. Chem. Phys., vol.18, iss.32, p.22467-22477, (2016). DOI: 10.1039/C6CP02500E (Open Access)

20. Juan Pablo Martínez, Marc Garcia-Borràs, Sílvia Osuna, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà, “Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82Chem. Eur. J., vol.22, iss.17, p.5953-5962, (2016) . DOI: 10.1002/chem.201504668

19. Marc Garcia-Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen, Miquel Solà, The Regioselectivity of Bingel-Hirsch Cycloadditions on IPR Endohedral Metallofullerenes“, Angew. Chem. Int. Ed., vol.55, iss.7, p.2374-2377, (2016). DOI: 10.1002/anie.201509057

2015

B1. Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà, “Understanding the Exohedral Functionalization of Endohedral Metallofullerenes“, Book chapter in “Exotic Properties of Carbon Nanomatter: Advances in Physics and Chemistry”, Carbon Materials Series, M.V. Putz and O. Ori (Editors). Springer Verlag, Berlin, 2015, Vol. 8, pp. 67-99, ISBN: 978-94-017-9566-1, DOI: 10.1007/978-94-017-9567-8_4

18. Maira R. Cerón, Marta Izquierdo,‡ Marc Garcia-Borràs,‡ Sarah S. Lee, Steven Stevenson, Sílvia Osuna, Luis Echegoyen, “Bis-1,3-Dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control“, J. Am. Chem. Soc., vol.137, iss.36, p.11775–11782, (2015).(‡: M.I. and M.G.B. contributed equally) . DOI: 10.1021/jacs.5b07207

17. Verònica Postils, Marc Garcia-Borràs, Miquel Solà, Josep Maria Luis, Eduard Matito, “On the existence and characterization of molecular electrides“, Chem. Commun., vol.51, iss.23, p.4865-4868, (2015) . DOI: 10.1039/C5CC00215J

16. Enrique E. Maroto, Jaime Mateos, Marc Garcia-Borràs, Sílvia Osuna, Salvatore Filippone, María Ángeles Herranz, Yasujiro Murata, Miquel Solà, and Nazario Martín, “Enantiospecific cis-trans Isomerization in Chiral Fulleropyrrolidines: H-Bonding assistance in the carbanion stabilization in H2O@C60“, J. Am. Chem. Soc., vol.137, iss.3, p.1190-1197, (2015). DOI: 10.1021/ja5108854

15. Safwan Aroua, Marc Garcia-Borràs, Marc Florian Bölter, Sílvia Osuna, and Yoko Yamakoshi, “Endohedral Metal-induced Regioselective Formation of Bis-Prato Adduct of Y3N@Ih-C80 and Gd3N@Ih-C80“, J. Am. Chem. Soc., vol.137, iss.1, p.58-61, (2015) . DOI: 10.1021/ja511008z

2014

14. Cristina García-Simón, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Sílvia Osuna, Jordi Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas, “Sponge-like molecular cage for purification of fullerenes“, Nat. Commun., vol.5, p.5557, (2014) . DOI: 10.1038/ncomms6557  (Open Access)

13. Safwan Aroua,† Marc Garcia-Borràs,† Sílvia Osuna, Yoko Yamakoshi, “Essential Factors for Controlling the Equilibrium in Reversible Rearrangement of M3N@Ih-C80 Fulleropyrrolidines: Exohedral Functional Groups versus Endohedral Metal Clusters“, Chem. Eur. J., vol.20, iss.43, p.14032-14039, (2014). DOI: 10.1002/chem.201403743 (†: The authors have equally contributed to the work)

12. Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà, “The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes“, Chem. Soc. Rev., vol.43, iss.14, p.5089-5105 , (2014) . DOI: 10.1039/C4CS00040D

11. Heribert Reis, Josep Maria Luis, Marc Garcia-Borràs, Bernard Kirtman, “Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III Arbitrary double-well potentials“, J. Chem. Theory Comput., vol.10, iss.1, p.236-242, (2014). DOI: 10.1021/ct400938a

2013

10Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep Maria Luis, Miquel Solà, “A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes“, Chem. Eur. J., vol.19, iss.44, p.14931-14940, (2013) . DOI: 10.1002/chem.201302202

9Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep Maria Luis, Luis Echegoyen, Miquel Solà, “Aromaticity as Driving Force for the Stability of non-IPR Endohedral Metallofullerene Bingel-Hirsch Adducts“, Chem. Commun., vol.49, iss.78, p.8767-8769, (2013) . DOI:10.1039/C3CC44505D

8. Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep Maria Luis and Miquel Solà “Maximum aromaticity as guiding principle for the most suitable hosting cages in endohedral metallofullerenes“, Angew. Chem. Int. Ed. , vol.52, iss.35, p.9275-9278, (2013) . DOI: 10.1002/anie.201303636

Cover Picture: Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà, “Back Cover: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. Int. Ed. 35/2013)“, Angew. Chem. Int. Ed., vol.52, iss.35, p.9332-9332, (2013) . DOI: 10.1002/anie.201305725

7. Marc Garcia-Borràs, Josep Maria Luis, Marcel Swart, Miquel Solà, “Diels-Alder and Retro-Diels-Alder Cycloaddition of (1,2,3,4,5-Pentamethyl)Cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability“, Chem. Eur. J., vol.19, iss.14, p.4468-4479, (2013) . DOI: 10.1002/chem.201203517

Corrigendum: Marc Garcia-Borràs, Josep Maria Luis, Marcel Swart, Miquel Solà, “Diels–Alder and Retro-Diels–Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability“, Chem. Eur. J., vol.19, iss.30, p.9739, (2013) . DOI: 10.1002/chem.201302382

6. Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep Maria Luis, Miquel Solà, “Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity“, Chem. Commun., vol.49, iss.12, p.1220-1222, (2013) . DOI: 10.1039/C2CC38390J

5. Cristina García-Simón, Marc Garcia-Borràs, Laura Gómez, Isaac Garcia-Bosch, Sílvia Osuna, Marcel Swart, Josep M. Luis, Concepció Rovira, Manuel Almeida, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas, “Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests“, Chem. Eur. J., vol.19, iss.4, p.1445-1456, (2013) . DOI: 10.1002/chem.201203376

4. Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, Heribert Reis, Josep M. Luis, Bernard Kirtman, “A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions“, J. Chem. Theory Comput., vol.9, iss.1, p.520-532, (2013) . DOI: 10.1021/ct300805p

2012

3. Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Bernard Kirtman, “Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides“, J. Chem. Theory Comput., vol.8, iss.8, p.2688-2697, (2012) . DOI: 10.1021/ct300433q

2. Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà, “The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes“, J. Chem. Theory Comput., vol.8, iss.5, p.1671-1683, (2012) . DOI: 10.1021/ct300044x

1. Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà, “The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity“, Chem. Eur. J., vol.18, iss.23, 7141-7154, (2012) . DOI: 10.1002/chem.201103701

 

Book Chapters

2017

B2. Marc Garcia-Borràs, K. N. Houk, Gonzalo Jiménez-Osés, “Computational Design of Protein Function“, Chapter 4 in “Chemical Biology No. 3: Computational Tools for Chemical Biology” Book, edited by Sonsoles Martín-Santamaría. The Royal Society of Chemistry2018, pp. 87-107, ISBN: 978-1-78262-700-5, DOI: 10.1039/9781788010139-00087

2015

B1. Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà, “Understanding the Exohedral Functionalization of Endohedral Metallofullerenes“, Book chapter in “Exotic Properties of Carbon Nanomatter: Advances in Physics and Chemistry”, Carbon Materials Series, M.V. Putz and O. Ori (Editors). Springer Verlag, Berlin, 2015, Vol. 8, pp. 67-99, ISBN: 978-94-017-9566-1, DOI: 10.1007/978-94-017-9567-8_4

 

Outreach of our Research:

2014

D2. Marc Garcia-Borràs, Sílvia Osuna and Miquel Solà, “La versatilidad de los fullerenosThe versatility of Fullerenes“, Investigación y Cienciavol. 449, (Feb. 2014). Link

2013

D1. Marcel Swart, Sílvia Osuna, Marc Garcia-Borràs, Josep Maria Luis and Miquel Solà, “Regioselectividad en fullerenos, una visión computacional; Regioselectivity in fullerenes, a computational view“, An. Quím., vol.109, iss.1, 11-19, (2013). PDF Real Sociedad Española de Química (RSEQ).