Calvó-Tusell, C.; Liu, Z*; Chen, K.; Arnold, F. H.; Garcia-Borràs, M.* "Reversing the Enantioselectivity of Enzymatic Carbene N−H Insertion Through Mechanism-Guided Protein Engineering." Angewandte Chemie International Edition 62 (2023): e202303879-. Sebastian Gergel; Jordi Soler; Alina Klein; Kai H. Schülke; Bernhard Hauer; Marc Garcia-Borràs; Stephan C. Hammer "Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates." Nature Catalysis 6 (2023): 606-617. Judith Münch; Jordi Soler; Nicole Hünecke; Dominik Homann; Marc Garcia-Borràs; Martin J. Weissenborn "Computational-aided engineering of a selective unspecific peroxygenase toward enantiodivergent β-ionone hydroxylation." ACS Catalysis 13 (2023): 8963-8972. Lucas Schaus, Anuvab Das, Anders M. Knight, Gonzalo Jimenez-Osés, K. N. Houk, Marc Garcia-Borràs*, Frances H. Arnold*, Xiongyi Huang* "Protoglobin-Catalyzed Formation of cis-Trifluoromethyl-Substituted Cyclopropanes by Carbene Transfer." Angewandte Chemie International Edition 62 (2023): e202208936-. Brandon J. Bloomer, Sean N. Natoli, Marc Garcia-Borràs, Jose H. Pereira, Derek B. Hu, Paul D. Adams, K. N. Houk, Douglas S. Clark, John F. Hartwig "Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics." Nature Catalysis 6 (2023): 39-51. Felipe Ospina, Kai H. Schülke, Jordi Soler, Alina Klein, Benjamin Prosenc, Marc Garcia-Borràs*, Stephan C. Hammer* "Selective Biocatalytic N-Methylation of Unsaturated Heterocycles." Angewandte Chemie International Edition 61 (2022): e202213056-. Zhen Liu; Zi-Yang Qin; Ledong Zhu; Soumitra V. Athavale; Arkajyoti Sengupta; Zhi-Jun Jia; Marc Garcia-Borràs; K. N. Houk; Frances H. Arnold "An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes." Journal of the American Chemical Society 144 (2022): 80-85. Jordi Soler; Sebastian Gergel; Cindy Klaus; Stephan C. Hammer*; Marc Garcia-Borràs* "Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species." Journal of the American Chemical Society 144 (2022): 15954-15968. Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs,* Xavi Ribas* "Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via supramolecular mask strategy." Cell Reports Physical Science 3 (2022): 100992-. Yue Fu; Heyu Chen; Wenzhen Fu; Marc Garcia-Borràs*; Yang Yang*; Peng Liu* "Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity." Journal of the American Chemical Society 144 (2022): 13344-13355. Helena Girame; Marc Garcia-Borràs; Ferran Feixas "Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations." Frontiers In Molecular Biosciences 9 (2022): -. Jinyan Rui; Qun Zhao; Anthony J. Huls; Jordi Soler; Jared C. Paris; Zhenhong Chen; Viktor Reshetnikov; Yunfang Yang; Yisong Guo*; Marc Garcia-Borràs*; Xiongyi Huang* "Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp3)−H azidation." Science 376 (2022): 869-874. Zhen Liu; Carla Calvó-Tusell; Andrew Z. Zhou; Kai Chen; Marc Garcia-Borràs; Frances H. Arnold "Dual-function enzyme catalysis for enantioselective carbon-nitrogen bond formation." Nature Chemistry 13 (2021): 1166-1172. 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." Catalysis Science and Technology 11 (2021): 6058-6064. Manfred T. Reetz; Marc Garcia-Borràs "The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions." Journal of the American Chemical Society 143 (2021): 14939-14950. Elesha R. Hoffarth; Kersti Caddell Haatveit; Eugene Kuatsjah; Gregory A. MacNeil; Simran Saroya; Charles J. Walsby; Lindsay D. Eltis; K. N. Houk; Marc Garcia-Borràs; Katherine S. Ryan "A shared mechanistic pathway for pyridoxal phosphatedependent arginine oxidases." Proceedings of the National Academy of Sciences (PNAS) 118 (2021): e2012591118-. 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 Catalysis 11 (2021): 8304-8316. 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 Catalysis 11 (2021): 7327-7338. 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." Journal of the American Chemical Society 143 (2021): 7114-7123. Zhen Liu, Carla Calvó-Tusell, Andrew Z Zhou, Kai Chen, Marc Garcia-Borràs, Frances H Arnold "Dual-Function Enzyme Catalysis for Enantioselective Carbon-Nitrogen Bond Formation." ChemRxiv (2021): -. Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D'Amore, Sabrina Hoebenreich4, 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." Nature Communications 12 (2021): -. 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 Catalysis 10 (2020): 13445-13454. Guangyue Li; Youcai Qin; Nicolas T. Fontaine; Matthieu Ng Fuk Chong; Miguel A. 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 (2020): -. Li, A., Acevedo‐Rocha, C.G., D'Amore, L., Chen, J., Peng, Y., Garcia‐Borràs, M., Gao, C., Zhu, J., Rickerby, H., Osuna, S.*, Zhou, J.* and Reetz, M.T.* "Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants." Angewandte Chemie International Edition 59 (2020): 12499-12505. Semivrazhskaya, O; Aroua, S.; Yulikov, M.; Romero-Rivera, A.; Stevenson, S.; Garcia-Borràs, M.; Osuna, S.*; Yamakoshi, Y.* "Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3N@C80 (M = Y, Gd)." Journal of the American Chemical Society 142 (2020): 12954-12965. Liliana Calzadíaz Ramirez, Carla Calvó-Tusell, Gabriele MM Stoffel, Steffen N 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 Catalysis 10 (2020): 7512-7525. 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." Angewandte Chemie International Edition 59 (2020): 15507-15511. 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." Chemical Science 11 (2020): 3495-3500. 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 6 (2020): 169-186. Xiao-Song Xue‡; Cooper S Jamieson‡; Marc Garcia-Borràs‡; Xiaofei Dong‡; Zhongyue Yang; Kendall N. Houk (‡: These authors contributed equally) "An Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity." Journal of the American Chemical Society (2019): -. 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." Nature Chemistry (2019): -. 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. Joh "Enabling microbial syringol conversion through structure-guided protein engineering." Proceedings of the National Academy of Sciences (PNAS) (2019): -. 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." Organic Letters (2019): -. 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." Journal of the American Chemical Society (2019): -. 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." Journal of Biological Chemistry (2019): -. 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 (2019): -. Kersti Caddell Haatveit; Marc Garcia-Borràs; Kendall N. Houk "Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts." Frontiers in Chemistry (2019): -. Xiongyi Huang‡; Marc Garcia-Borràs‡; Kun Miao; S. B. Jennifer Kan; Arjun Zutshi; K. N. Houk; Frances H. Arnold (‡: These authors contributed equally) "A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons." ACS Central Science (2019): -. García-Simón, C.; Monferrer, A.; Garcia-Borràs, M.; Imaz, I.; Maspoch, D.; Costas M.; Ribas. X. "Size-selective encapsulation of C60 and C60-derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule." Chemical Communications (2018): -. Serrano‐Hervás, E.; Casadevall, G.; Garcia‐Borràs, M.; Feixas, F.; Osuna, S. "Epoxide hydrolase conformational heterogeneity for the resolution of bulky pharmacologically relevant epoxide substrates." Chemistry-A European Journal 24 (2018): 12254-12258. Ouissam El Bakouri; Verònica Postils; Marc Garcia-Borràs; Miquel Duran; Josep M. Luis; Simone Calvello; Alessandro Soncini; Eduard Matito; Ferran Feixas; Miquel Solà "Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character." Chemistry-A European Journal 24 (2018): 9853-9859. El Bakouri, O.; Garcia-Borràs, M.; Girón, R. M.; Filippone, S.; Martín, N.; Solà, M. "The regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states." Physical Chemistry Chemical Physics 20 (2018): 11577-11585. 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. Beck "A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion." Nature Communications (2018): -. Russell D. Lewis1; Marc Garcia-Borràs1; Matthew J. Chalkley; Andrew R. Buller; K. N. Houk; S. B. Jennifer Kan; Frances H. Arnold (1 R.D.L. and M.G.-B. contributed equally to this work) "Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase." Proceedings of the National Academy of Sciences (PNAS) (2018): -. 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." Journal of the American Chemical Society (2018): -. 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." Journal of the American Chemical Society (2018): -. 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." Nature Chemical Biology (2018): -. Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna "The role of conformational dynamics in the evolution of retro-aldolase activity." ACS Catalysis 7 (2017): 8524-8532. Garcia-Borràs, M.; Luis, J. M.; J.; Solà, M.; Osuna, S. "The key role of aromaticity in the structure and reactivity of endohedral metallofullerenes." Inorganica Chimica Acta 468 (2017): 38-48. Serrano-Hervás, E.; Garcia-Borràs, M.; Osuna, S. "Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium." Organic and Biomolecular Chemistry (2017): 8827-8835. Vidal, S.; Izquierdo, M.; Alom, S.; Garcia-Borràs, M.; Filippone, S.; Osuna, S.; Solà, M.; Whitby, R. J.; Martín, N. "Effect of Incarcerated HF on the Chemical Reactivity of Endohedral HF@C60." Chemical Communications 53 (2017): 10993-10996. Garcia-Borràs, M., Osuna, S., Luis, J. M., Solà, M. "Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures." Chemical Communications 53 (2017): 4140-4143. Zou, Y., Garcia-Borràs, M., Tang, M., Hirayama, Y., Li, D., Li, L., Watanabe, K., Houk, K. N., Tang, Y. "Enzyme-Catalyzed Cationic Epoxide Rearrangements in Quinolone Alkaloid Biosynthesis." Nature Chemical Biology (2017): -. Gao, S.-S., Garcia-Borras, M., Barber, J. S., Hai, Y., Duan, A., Garg, N. K., Houk, K. N., and Tang, Y. "Enzyme-Catalyzed Intramolecular Enantioselective Hydroalkoxylation." Journal of the American Chemical Society (2017): -. Fraley, A. E., Garcia-Borràs, M., Tripathi, A., Khare, D., Mercado-Marin, E. V., Tran, H., Dan, Q., Webb, G. P., Watts, K. R., Crews, P., Sarpong, R., Williams, R. M., Smith, J. L., Houk, K. N., Sherman, D. H. "Function and Structure of MalA/MalA′, Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids." Journal of the American Chemical Society (2017): -. Garcia-Borràs, Akihito Konishi, A., Waterloo, A., Liang, Y., Cao, Y., Hetzer, C., Lehnherr, D., Hampel, F., Houk, K. N., Tykwinski, R. "Tautomerization and Dimerization of 6,13-Disubstituted Derivatives of Pentacene." Chemistry-A European Journal (2017): -. Romero-Rivera, A., Garcia-Borràs, M., Osuna, S. "Computational tools for the evaluation of laboratory-engineered biocatalysts." Chemical Communications 53 (2016): 284-297. Zalesny, Robert; Garcia-Borràs, Marc;Góra, Robert W.; Medved, Miroslav; Luis, Josep M. "On the physical origins of interaction-induced vibrational (hyper)polarizabilities." Physical Chemistry Chemical Physics 18 (2016): 22467-22477. Garcia-Borràs, M.; Cerón, M. R.; Osuna, S.; Izquierdo, M.; Luis, J. M.; Echegoyen, L.; Solà, M. "The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes." Angewandte Chemie International Edition 55 (2016): 2374-2377. Li, Y., Osuna, S., Garcia-Borràs, M., Qi, X., Liu, S., Houk, K. N., Lan, Y. "Reactivity of Single-Walled Carbon Nanotubes in the Diels-Alder Cycloaddition Reaction: Distortion-Interaction Analysis along the Reaction Pathway." Chemistry-A European Journal 22 (2016): 12819-12824. Martínez, J. P.; Garcia-Borràs, M.; Osuna, S.; Poater, J.; Bickelhaupt, F. M.; Solà, M. "Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82." Chemistry-A European Journal 22 (2016): 5953-5962. Verònica Postils; Marc Garcia-Borràs; Miquel Solà; Josep M. Luis; Eduard Matito "On the existence and characterization of molecular electrides." Chemical Communications 51 (2015): 4865-4868. Cerón, Maira R.; Izquierdo, Marta; Garcia Borràs, Marc; Lee, Sarah S.; Osuna Oliveras, Sílvia; Echegoyen, Luis A. "Bis-1,3-Dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control." Journal of the American Chemical Society 137 (2015): 11775-11782. Enrique E. Maroto, Jaime Mateos, Marc Garcia-Borràs, Sílvia Osuna, Salvatore Filippone, María Ángeles Herranz, Yasujiro Murata ∥, Miquel Solà, and Nazario Martín "Enantiospecific cistrans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60." Journal of the American Chemical Society 137 (2015): 1190-1197. Aroua, S.; Garcia-Borràs, M.; Bölter, M. F.; Osuna, S.;* Yamakoshi, Y.* "Endohedral Metal-Induced Regioselective Formation of Bis-Prato Adduct of Y3N@Ih‑C80 and Gd3N@Ih‑C80." Journal of the American Chemical Society 137 (2015): 58-61. García-Simón, Cristina; Garcia-Borràs, Marc; Gómez, Laura; Parella, Teodor; Osuna, Sílvia; Juanhuix, Jordi; Imaz, Inhar; Maspoch, Daniel ; Costas, Miquel; Ribas, Xavi "Sponge-like molecular cage for purification of fullerenes." Nature Communications 5 (2014): -. Aroua, S.; Garcia-Borràs, M.; Osuna, S.;* Yamakoshi, Y.* "Essential Factors for Control of the Equilibrium in the Reversible Rearrangement of M3N@Ih-C80 Fulleropyrrolidines: Exohedral Functional Groups versus Endohedral Metal Clusters." Chemistry-A European Journal 20 (2014): 14032-14039. Reis, H.; Luis, J. M.; Garcia-Borràs, M.; Kirtman, B. "Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III Arbitrary double-well potentials." Journal of Chemical Theory and Computation 10 (2014): 236-242. Garcia-Borràs, M.; Osuna, S.; Solà, M. "La versatilidad de los fullerenos." Investigación y ciencia (2014): 10-13. Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. "A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes." Chemistry-A European Journal 19 (2013): 14931-14940. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. "Maximum aromaticity as guiding principle for the most suitable hosting cages in endohedral metallofullerenes." Angewandte Chemie International Edition 52 (2013): 9275-9278. Cristina García-Simón; Marc Garcia-Borràs; Laura Gómez; Isaac Garcia-Bosch; Silvia Osuna; Marcel Swart; Josep M. Luis; Concepcio Rovira; Manuel Almeida; Inhar Imaz; Daniel Maspoch; Miquel Costas; Xavi Ribas "Self-assembled tetragonal prismatic molecular cage highly selective for anionic π-guests." Chemistry-A European Journal 19 (2013): 1445-1456. Garcia-Borràs, M.; Luis, J. M.; Swart, M.; Solà, M. "Diels-Alder and Retro-Diels-Alder Cycloaddition of (1,2,3,4,5-Pentamethyl)Cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability." Chemistry-A European Journal 19 (2013): 4468-4479. M. Swart; S. Osuna; M. Garcia-Borràs; J.M. Luis; M. Solà "Regioselectividad en fullerenos, una visión computacional." Anales de Quimica International Edition 109 (2013): 11-19. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. "Electrochemical control of the regioselectivity in the exohedral functionalization of C60. The role of aromaticity." Chemical Communications 49 (2013): 1220-1222. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Echegoyen, L.; Solà, M. "Aromaticity as Driving Force for the Stability of non-IPR Endohedral Metallofullerene Bingel-Hirsch Adducts." Chemical Communications 49 (2013): 8767-8769. Garcia-Borràs, M.; Solà, M.; Lauvergnat, D.; Reis, H.; Luis, J. M.; Kirtman, B. "A full dimensionality approach to evaluate the Nonlinear Optical Properties of molecules with large amplitude anharmonic tunneling motions." Journal of Chemical Theory and Computation 9 (2013): 520-532. Garcia-Borràs, M.; Solà, M.; Luis, J. M.; Kirtman, B. "Electronic and vibrational nonlinear optical properties of five representative electrides." Journal of Chemical Theory and Computation 8 (2012): 2688-2697. Garcia-Borràs, M.; Osuna, S.; Luis, J.M; Swart, M.; Solà, M. "The Exohedral DielsAlder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity." Chemistry-A European Journal 18 (2012): 7141-7154. Garcia-Borràs, M.; Romero-Rivera, A.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. "The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes." Journal of Chemical Theory and Computation 8 (2012): 1671-1683.
Marc Garcia-Borràs "Photobiocatalysts tame nitrogen-centred radicals." Nature Catalysis 6 (2023): 654-656. M. Garcia-Borràs; S. Osuna; J.M. Luis; M. Swart; M. Solà "The role of aromaticity in the molecular structure and reactivity of (endohedral metallo)fullerenes." Chemical Society Reviews 43 (2014): 5089-5105.