Congreso: TrEnCa: Trends in Enzyme Catalysis, Merging Theory and Experiment. Benicàssim (ESP) 2022. Título: Computational modelling for the characterization of biocatalytic intermediates and rational enzyme design Autores: Marc Garcia-Borràs Congreso: Next Generation Biocatalysis - An International Young Investigator Symposium 2022 NextGenBiocat. Delft (NLD) 2022. Título: Computational Characterization of Enzymatic Reactive Intermediates for the Discovery and Design of New Biocatalytic Activities Autores: Marc Garcia-Borràs Congreso: Houk Research Conference (HRC) 2022. Los Angeles (USA) 2022. Título: Computational Characterization of Enzymatic Reactive Intermediates for the Discovery and Design of New Biocatalytic Activities Autores: Marc Garcia-Borràs Congreso: European Young Chemists' Award (EYCA Competition Session at the e-YCN@ECC. Virtual (PRT) 2020. Título: Characterization of biocatalytic intermediates for the discovery and design of new enzymatic activities Autores: Marc Garcia-Borràs Congreso: XXXVII Reunión Bienal de la RSEQ. Donosti (ESP) 2019. Título: Conformational heterogeneity for novel enzyme function: The challenge of distal mutations Autores: Marc Garcia-Borràs; Sílvia Osuna Congreso: TrEnCa: Trends in Enzyme Catalysis, Merging Theory and Experiment. Benicàssim (ESP) 2019. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs Congreso: XXXV Annual Meeting of the Reference Network in Theoretical and Computational Chemistry. Barcelona (ESP) 2019. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs Congreso: Second European Symposium on Chemical Bonding. Oviedo (ESP) 2018. Título: Deconstructing molecular nonlinear optical properties: from their physical basis to a origin-independent partition Autores: Josep M. Luis, Marc Montilla, Marc Garcia-Borràs, Robert Zalesny, and Pedro Salvador Congreso: Symposium on Electronic Structure and Dynamics. Kharagpur (IND) 2018. Título: Metallaelectrides: Halfway between Electrides and Metals Autores: Solà, M.; El Bakouri, O.; Postils, V.; Garcia-Borràs, F.; Feixas, F.; Luis, J. M.; Matito, E. Congreso: 10 th International Conference on Computational Physics. Macao (CHN) 2017. Título: On the physical origins of the electronic and vibrational (hyper)polarizabilities Autores: Josep M. Luis, Robert Zalesny, Marc Garcia-Borràs, Robert W. Góra and Miroslav Medved Congreso: 229th ECS Meeting. San Diego (USA) 2016. Título: The Regioselectivity of the Diels-Alder and Bingel-Hirsch Additions to La@C2v-C82 Autores: Solà, M.; Martínez, J. P.; Garcia-Borràs, M.; Swart, M.; Poater, J.; Bickelhaupt, F. M.; Luis, J. M.; Osuna, S. Congreso: ESPA 2016. Electronic Structure: Principles and Applications. Castelló (ESP) 2016. Título: The Reactivity in Fullerenes With Different Charges and Spin States. Aromaticity Effects Autores: Solà, M.; El Bakouri, O.; Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M. Congreso: XII Girona Seminar Predictive Catalysis: Transition-Metal Reactivity by Design. Girona (ESP) 2016. Título: Molecular Electrides and Metallaelectrides Autores: Solà, M.; Postils, V.; El Bakouri, O.; Garcia-Borràs, M.; Feixas, F.; Luis, J. M.; Matito, E. Congreso: Solvay workshop: Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future. Brussels (BEL) 2016. Título: Characterization and identification of molecular electrides Autores: Matito, E.; Postils, V.; El Bakouir, O.; Sitkiewicz, S.; Garcia-Borràs, M.; Contreras-García, J.; Feixas, F.; Solà, M.; Luis, J. M. Congreso: 229th ECS Meeting. San Diego (USA) 2016. Título: Aromaticity, Cage Structure, and Relative Abundancy of Endohedral Metallofullerenes Autores: Luis, J. M.; Garcia-Borràs, M.;Osuna, S.; Solà, M. Congreso: 229th ECS Meeting. San Diego (USA) 2016. Título: Regioselectivity of Bingel-Hirsch Cycloadditions on IPR Endohedral Metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Echegoyen, L.; Solà, M.; Congreso: Electrochemical Society (ECS) Meeting. San Diego, CA (USA) 2016. Título: 1,3-Dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc-Gd): Remarkable Endohedral-Cluster Regiochemical Control Autores: Osuna, S.; Garcia-Borràs, M.; Yamakoshi, Y.; Echegoyen, L. Congreso: Math/Chem/Comp (Mathematics, Chemistry, Computers) Conference (MCC'16). Dubrovnik (CRO) 2016. Título: The Reactivity in Fullerenes With Different Charges and Spin States. Aromaticity Effects Autores: Solà, M.; El Bakouri, O.; Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M. Congreso: XXV International Materials Research Congress. Cancun (MEX) 2016. Título: Prato Addition to Endohedral Metallofullerenes: Remarkable endohedral cluster regiochemical control Autores: Osuna, S.; Garcia-Borràs, M.; Yamakoshi, Y.; Echegoyen, L. Congreso: Symposium on Computational Chemical Biology honoring Ken Houk. Logronyo (ESP) 2016. Título: Conferring Natural Enzymes New Synthetically Useful Functionalities Autores: Marc Garcia-Borràs, Adrià Romero-Rivera, Sílvia Osuna Congreso: Math/Chem/Comp (Mathematics, Chemistry, Computers) Conference (MCC'15). Dubrovnik (CRO) 2015. Título: Molecular Electrides and Superelectrides Autores: Solà, M.; Postils, V.; El-Bakouri, O.; Garcia-Borràs, M.; Feixas, F.; Luis, J. M.; Matito, E. Congreso: ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry for Complex Systems. Tarragona (ESP) 2015. Título: Molecular electrides and metallaelectrides Autores: Miquel Solà; Verònica Postils; Ouissam El-Bakouri; Marc Garcia-Borràs; Ferran Feixas; Josep M. Luis; Eduard Matito Congreso: Evert Jan Baerends Symposium. Amsterdam (NLD) 2015. Título: Influence of the charge and spin state in the aromaticity of fullerenes. Effects on their molecular structure and reactivity Autores: Miquel Solà; Marc Garcia-Borràs; Sílvia Osuna, Marcel Swart; Josep M. Luis Congreso: XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications. Girona (ESP) 2014. Título: Aromaticity as the Driving Force to Determine the Endohedral Metallofullerene Cage Structure and Reactivity Autores: Luis, J.M.; Garcia-Borràs, M.; Osuna, S.; Swart, M.; Solà, M. Congreso: XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications. Girona (ESP) 2014. Título: Bingel-Hirsch Derivatization of Endohedral Metallofullerenes Autores: Osuna, S.; Garcia-Borràs, M.; Swart, M.; Luis, J.M.; Echegoyen, L.; Solà, M. Congreso: 5th EuCheMs Chemistry Conference. Istanbul (TUR) 2014. Título: Sponge-like molecular cage for purification of fullerenes Autores: C. García-Simón, M. Garcia-Borràs, L. Gómez, Teodor Parella, S. Osuna, J.M. Luis, M. Swart, I. Imaz, D. Maspoch, M. Costas, and X. Ribas Congreso: 10th Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC 2014. Santiago de Chile (CHL) 2014. Título: Aromaticity in Fullerenes and Endohedral Metallofullerenes. Effects on Molecular Structure and Reactivity Autores: Solà, M.; Garcia-Borràs, M.; Osuna, S.; Swart,M.; Luis, J. M. Congreso: 16th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC 2014). Houffalize (ESP) 2014. Título: Advances and future prospects in the theoretical evaluation of vibrational Nonlinear optical propertie Autores: Josep M. Luis, Marc Garcia-Borràs, Miquel Solà, Miquel Torrent-Sucarrat, Ove Christiansen, David Lauvergnat, Heribert Reis, Bernard Kirtman Congreso: XI Girona Seminar. Girona (ESP) 2014. Título: Sponge-like molecular cage for purification of fullerenes Autores: Cristina García-Sinóm, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Sílvia Osuna, Marcel Swart, Josep M. Luis, Inhar Imaz, Daniel Maspoch, Miquel Costas, and Xavi Ribas Congreso: 9th Seminars of Advanced Studies on Molecular Design and Bioinformatics: Energy. La Habana (CUB) 2013. Título: A New Means to Characterize and Identify Electrides Autores: Matito, E.; Postils, V.; Garcia-Borràs, M.; Solà, M.; Luis, J. M. Congreso: Advancement of Research Capability for the Development of New Functional Compounds (ARCADE Project): Final Meeting. Atenes (GRC) 2013. Título: Maximum Aromaticity as the Driving Force that Determines the Structure and Reactivity of the Endohedral Metallofullerenes Autores: Josep M. Luis, Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Miquel Solà Congreso: International Conference on Chemical Bonding. Lihue (USA) 2013. Título: Aromaticity in fullerenes and endohedral metallofullerenes. Effects on electronic structure, molecular structure, and reactivity Autores: Solà, M.; Garcia-Borràs, M.; Osuna, S.; Poater, J.; Swart, M.; Luis, J. M. Congreso: Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity. Los Angeles (USA) 2012. Título: Chemical reactivity of Endohedral Fullerenes Autores: Swart, M.; Garcia-Borràs, M.; Osuna, S.; Luis, J.M.; Solà, M. Congreso: XXXVII Congreso de Químicos Teóricos de Expresión Latina (CHITEL o QUITEL 2011). Riviera Maya (MEX) 2011. Título: Dispersion Corrections are Essential for the Study of Chemical Reactivity in fullerenes and related compounds Autores: Osuna, S.; Garcia-Borràs, M.; Luis, J. M.; Houk; K. N.; Swart, M.; Solà, M.; Congreso: Structure- & Computer- Aided Design Workshop: Bioactive Molecules & Materials. Atenes (GRC) 2011. Título: Exploring the exohedral reactivity and selective encapsulation of fullerene compounds Autores: J.M. Luis, M. Garcia-Borràs, S. Osuna, M. Swart, M. Solà,
Congreso: Research seminar at the Department of Technical Biochemistry, University of Stuttgart. Stuttgart (DEU) 2019. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs Congreso: Seminar to the Prof. Sabine Flitsch Lab at the Manchester Institute of Biotechnology. Manchester (ENG) 2019. Título: Computational characterization of enzymatic reactive intermediates Autores: Marc Garcia-Borràs Congreso: Young Researcher Symposium (Girona Seminar 2018). Girona (ESP) 2018. Título: Computational insights into epoxide hydrolase asymmetric hydrations of epoxides Autores: Serrano-Hervás, E.; Casadevall, G.; Feixas, F.; Garcia-Borràs, M.; Osuna, S. Congreso: Bridging Chemistry and Biology 2017. Schwarzenberg (AUT) 2017. Título: Computational exploration of epoxide hydrolase enantiopreference towards substrate control Autores: Serrano-Hervás, E.; Feixas, F.; Garcia-Borràs, M.; Osuna, S. Congreso: 253rd ACS National Meeting, Spring 2017. San Francisco (USA) 2017. Título: Origins of the catalytic proficiency of cytochrome-based artificial metalloenzymes Autores: M. Garcia-Borràs, K. N. Houk Congreso: 253rd ACS National Meeting, Spring 2017. San Francisco (USA) 2017. Título: Computational tools for the evaluation of laboratory-engineered biocatalysts Autores: M. Garcia-Borràs, A. Romero-Rivera, S. Osuna Congreso: Current Topics in Theoretical Chemistry 2016 (CTTC 2016). Trujillo (PER) 2016. Título: Computational tools for the evaluation of laboratory-engineered biocatalysts Autores: M. Garcia-Borràs, A. Romero-Rivera, S. Osuna
Congreso: XXXVIII Reunión Bienal de la Real Sociedad Española de Química RSEQ. (ESP) 2022. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs; Jordi Soler; Carla Calvó-Tusell; Helena Giramé Rizzo Congreso: Gordon Research Conference: Stereochemistry. 'The Many Dimensions of Stereochemistry: Catalysis, Chemical Biology, Macromolecules, and Synthesis'. Newport (USA) 2018. Título: Computational exploration and design of new enzymatic activities Autores: Marc Garcia Borràs, K. N. Houk Congreso: CECAM Workshop. Proteins in realistic environments: simulation meets experiment. Stuttgart (DEU) 2018. Título: Computational design of hydrolytic enzymes for the resolution of bulky epoxide substrates. Autores: Serrano-Hervás, E.; Garcia-Borràs, M.; Osuna, S. Congreso: Girona Seminar 2018. Girona (ESP) 2018. Título: Computational insights into epoxide hydrolase asymmetric hydrations of epoxides Autores: Serrano-Hervás E.; Feixas F.; Garcia-Borràs M.; Osuna S. Congreso: Girona Seminar 2018. (ESP) 2018. Título: Epoxide Hydrolase conformational heterogeneity for the resolution of bulky epoxide substrates Autores: G. Casadevall; E. Serrano-Hervás; M. Garcia-Borràs; F. Feixas; S. Osuna Congreso: 6th Novel Enzyme Conference in Darmstadt. (DEU) 2018. Título: Epoxide Hydrolase conformational heterogeneity for the resolution of bulky epoxide substrates Autores: G. Casadevall; E. Serrano-Hervás; M. Garcia-Borràs; F. Feixas; S. Osuna Congreso: ISMSC 13th. Quebec (CAN) 2018. Título: Confinement-Controlled Cycloadditions on C60 Using Tetragonal Prismatic Supramolecular Nanocapsule Platforms Autores: Cristina García-Simón, Alba Monferrer, Marc Garcia-Borràs, Carles Fuertes-Espinosa, Teodor Parella, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas Congreso: 254th ACS National Meeting Fall 2017. Washington DC (USA) 2017. Título: Computational insights into epoxide hydrolase asymmetric hydrations of epoxides Autores: Serrano-Hervás, E.; Feixas, F.; Garcia-Borràs, M.; Osuna, S. Congreso: 2017 Glen T. Seaborg Symposium. Los Angeles (USA) 2017. Título: Computational studies on the dynamical assembly and electron transfer in a self-sufficient P450 monooxygenase Autores: M. Garcia-Borràs, K. N. Houk Congreso: Novel Enzymes 2016. Gröningen (NLD) 2016. Título: Computational Exploration of Epoxide Hydrolases: Enantiopreference towards substrate control Autores: Serrano-Hervás, E.; Garcia-Borràs, M.; Osuna, S. Congreso: DYNAPEUTICS 2016. San Sebastián (ESP) 2016. Título: Computational Exploration of Epoxide Hydrolases: Enantiopreference towards substrate control Autores: Serrano-Hervás, E.; Garcia-Borràs, M.; Osuna, S. Congreso: 2016 Glen T. Seaborg Symposium. Los Angeles (USA) 2016. Título: Computational exploration of the catalytic proficiency of Ir(Me)-PIX artificial metalloenzymes Autores: M. Garcia-Borràs, K. N. Houk Congreso: Girona Seminar 2016. Predictive Catalysis: Transition-Metal Reactivity by Design. Girona (ESP) 2016. Título: Computational exploration of efficiency in redox-dependent Metalloenzymes Autores: Marc Garcia-Borràs, Gonzalo Jiménez-Osés, Sílvia Osuna, K. N. Houk Congreso: The 2015 International Chemical Congress of Pacific Basin Societies, Pacifichem. Honolulu, Hawaii (USA) 2015. Título: Enantiospecific formation of fulleropyrrolidines Autores: Garcia-Borràs, M.; Osuna, S.; Houk, K. N.; Solà, M. Congreso: 16th International Symposium on Novel Aromatic Compounds (ISNA-16). Madrid (ESP) 2015. Título: Computational Investigation of Enantiospecific Formation of Fulleropyrrolidines Autores: Garcia-Borràs, M.; Osuna, S.; Houk, K. N.; Solà, M. Congreso: 16th International Symposium on Novel Aromatic Compounds (ISNA-16). Madrid (ESP) 2015. Título: Aromaticity-based rules for predicting and understanding Bingel-Hirsch Derivatization of Endohedral Metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Echegoyen, L.; Solà, M. Congreso: Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex Systems (ICIQ-FIFC). Tarragona (ESP) 2015. Título: Influence of the spin state in the aromaticity of fullerenes and endohedral metallofullerenes Autores: Ouissam El-Bakouri; Marc Garcia-Borràs; Sílvia Osuna; Josep M. Luis; Miquel Solà Congreso: CECAM Workshop on 'Modeling activity vs. selectivity in metalloproteins'. París (FRA) 2015. Título: Converting an esterase into an epoxide hydrolase Autores: Marc Garcia-Borràs; Adrià Romero; Ferran Feixas; Sílvia Osuna Congreso: 16th International Symposium on Novel Aromatic Compounds (ISNA-16). Madrid (ESP) 2015. Título: Influence of the spin state in the aromaticity of fullerenes and endohedral metallofullerenes Autores: El Bakouri, O.; Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Solà, M.; Congreso: XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications. Girona (ESP) 2014. Título: Guidelines for the Influence of Metal Clusters on the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Luis, J.M.; Swart, M.; Solà, M. Congreso: XI Girona Seminar. Girona (ESP) 2014. Título: ESI-MS as a potent tool for studying the fullerene encapsulation ability of a molecular cage Autores: Cristina García-Sinóm, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Sílvia Osuna, Marcel Swart, Josep M. Luis, Jordi Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, and Xavi Ribas Congreso: 5th Congress of the European Association for Chemical and Molecular Sciences (EuCheMS). Istanbul (TUR) 2014. Título: (Endohedral Metallo)Fullerenes: from Structure to Reactivity Autores: Marc Garcia-Borràs; Sílvia Osuna; Marcel Swart; Josep M. Luis; Miquel Solà Congreso: 15th International Conference on Density Functional Theory and its Applications. Durham (GBR) 2013. Título: Guidelines for the Influence of Metal Clusters on the Diels-Alder Regioselectivity of I<sub>h</sub>-C<sub>80</sub> Endohedral Metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. Congreso: 15th International Conference on Density Functional Theory and its Applications. Durham (GBR) 2013. Título: Maximum aromaticity as the driving force that determines the geometry and reactivity of the endohedral metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Solà, M.; Luis, J. M. Congreso: Electronic Structure: Principles and Applications (ESPA 2012) . Barcelona (ESP) 2012. Título: Regioselectivity and Reversibility of the Exohedral Functionalization of Endohedral Metallofullerenes by Diels-Alder Cycloadditions. The La@C2v-C82 Example. Autores: Garcia-Borràs, M; Osuna, S.; Swart, M; Luis, J.M.; Solà, M. Congreso: X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications. Girona (ESP) 2012. Título: Understanding the exohedral reactivity and regioselectivity of endohedral metallofullerenes Autores: Garcia-Borras, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Congreso: EuChems 4th. Prague (CZE) 2012. Título: Self-assembled tetragonal prismatic nanocage highly selective for anionic pi-guests Autores: García-Simón,C.; Gómez,L.; Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Imaz, I.; Maspoch, D.; Costas, M.; Ribas, X. Congreso: Electronic Structure: Principles and Applications (ESPA 2012) . Barcelona (ESP) 2012. Título: A full dimensionality approach for the Treatment of Nonlinear Optical Properties for Molecules with large amplitude anharmonic vibrational modes. Autores: Garcia-Borràs, M; Solà, M; Papadopoulos, M; Lauvergnat, D; Reis, H; Luis, J. M.; Kirtman, B. Congreso: 4th Congress of the European Association for Chemical and Molecular Sciences (Euchems). Prague (CZE) 2012. Título: Electrochemical control of the regioselectivity in the exohedral functionalization of C60. The role of the aromaticity. Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Congreso: 4th Congress of the European Association for Chemical and Molecular Sciences (EuCheMS). Praga (CZE) 2012. Título: Electrides, Nonlinear Optical Properties and vibrations Autores: Garcia-Borràs, M.; Solà, M.; Luis, J. M.; Kirtman, B. Congreso: Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity. Los Angeles (USA) 2012. Título: The Frozen Cage Model: A computational low-cost tool for predicting the exohedral regioselectivity of cycloaddition reactions involving endohedral metallofullerenes. Autores: M. Garcia-Borràs; S. Osuna; J.M. Luis; M. Swart; M. Solà Congreso: 9th Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC 2011. Santiago de Compostela (ESP) 2011. Título: Exploring the Exohedral Reactivity of the Titanium Carbide Endohedral Metallofullerene: Ti2C2@D3h-C78 Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Congreso: 9th Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC 2011. Santiago de Compostela (ESP) 2011. Título: Fine-Tunable Metalloporphyrinic Nanocapsules as Hosts for Fullerenes Autores: Osuna, S.; Garcia-Borràs, M.; Garcia-Simon, C.; Costas, M.; Solà, M.; Swart, M.; Ribas, X.; Luis, J. M. Congreso: IX Girona Seminar on Electron Density, Density Matrices and Density Functional Theory. Girona (ESP) 2010. Título: Nonlinear optical properties partitioning analysis Autores: Garcia-Borras, M.; Solà, M.; Kirtman, B.; Luis, J. M.
Congreso: XXXIX Reunión Bienal de la Real Sociedad Española de Química RSEQ. (ESP) 2023. Título: Computational characterization of biocatalytic reactive intermediates for the discovery and design of new enzymatic activities Autores: Marc Garcia-Borràs; Jordi Soler; Carla Calvó-Tusell; Helena Giramé Rizzo Congreso: XVIII Congreso de la Sociedad Española de Biotecnología 'Biotec 2023'. Madrid (ESP) 2023. Título: Computational characterization of biocatalytic reactive intermediates for the discovery and design of new enzymatic activities Autores: Marc Garcia-Borràs Congreso: ACS National Meeting, Fall 2023. Symposium in honor of the 80th Birthday of Prof. Kendall N. Houk: Pushing Back the Frontiers of Computational Organic. San Francisco (USA) 2023. Título: Computational characterization of biocatalytic reactive intermediates for the discovery and design of new enzymatic activities Autores: Marc Garcia-Borràs Congreso: Girona Seminar 2022. (ESP) 2022. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs Congreso: Pacifichem 2021 (Virtual). Honolulu (USA) 2021. Título: Computational exploration of catalytic proficiency of laboratory-engineered biocatalysts Autores: Marc Garcia-Borràs Congreso: Pacifichem 2021 (Virtual). Honolulu (USA) 2021. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs Congreso: 6th European Chemical Biology Symposium and the meeting of the EuChemS Division "Chemistry in Life Sciences" (LS-EuChemS). Madrid (ESP) 2019. Título: Computational characterization of enzymatic reactive intermediates for the discovery and design of new biocatalytic activities Autores: Marc Garcia-Borràs Congreso: 253rd ACS National Meeting, Spring 2017. San Francisco (USA) 2017. Título: Origins of the catalytic proficiency of cytochrome-based artificial metalloenzymes Autores: Marc Garcia-Borràs, K. N. Houk Congreso: 253rd ACS National Meeting, Spring 2017. (USA) 2017. Título: Computational tools for the evaluation of laboratory-engineered biocatalysts Autores: Marc Garcia-Borràs, Adrià Romero-Rivera, Sílvia Osuna Congreso: The 2015 International Chemical Congress of Pacific Basin Societies, Pacifichem. Honolulu, Hawaii (USA) 2015. Título: On the existence and characterization of molecular electrides Autores: Marc Garcia-Borràs; Verònica Postils; Miquel Solà; Josep M. Luis; Eduard Matito Congreso: 16th International Conference on Density Functional Theory and its Applications. Debrecen (HUN) 2015. Título: Design and characterization of molecular electrides Autores: Josep M Luis, Verònica Postils, Marc Garcia-Borràs, Miquel Solà, Eduard Matito Congreso: 16th International Symposium on Novel Aromatic Compounds (ISNA-16). Madrid (ESP) 2015. Título: Aromaticity in fullerenes and endohedral metallofullerenes cages with different charges and spin states. Effects on molecular structure and reactivity Autores: Miquel Solà; Ouissam El Bakouri; Marc Garcia-Borràs; Sílvia Osuna; Marcel Swart; Josep M. Luis Congreso: MASC 2014. Norwich (GBR) 2014. Título: Sponge-like molecular cage for purification of fullerenes Autores: C. García-Simón; M. Garcia-Borràs; L. Gómez; T. Parella; S. Osuna; M. Swart; J.M. Luis; I. Imaz; D. Maspoch; M. Costas and X. Ribas Congreso: XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications. Girona (ESP) 2014. Título: Theoretical Characterization of Electrides Autores: Postils, V.; Garcia-Borràs, M.; Solà, M.; Luis, J. M.; Matito E. Congreso: 225th Electrochemical Society (ECS) Meeting, Orlando FL (USA). Orlando, FL, USA (ESP) 2014. Título: A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes<u></u><u></u> Autores: Garcia-Borràs, M.; Osuna, S.; Luis, J.M.; Swart, M.; Solà, M. Congreso: 225th Electrochemical Society (ECS) Meeting, Orlando FL (USA). Orlando, FL, USA (USA) 2014. Título: Aromaticity as the Driving Force for Bingel-Hirsch Derivatization of Endohedral Metallofullerenes Autores: Osuna, S.; Garcia-Borràs, M.; Swart, M.; Luis, J.M.; Echegoyen, L.; Solà, M. Congreso: 225th Electrochemical Society (ECS) Meeting, Orlando FL (USA). Orlando, FL, USA (ESP) 2014. Título: Maximum Aromaticity as a Guiding Principle for the Mosrt Suitable Hosting Cages in Endohedral Metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Solà, M. Congreso: XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications. Girona (ESP) 2014. Título: Computational Investigation of 1,3-Dipolar Adducts Isomerization of (Endohedral Metallo)Fullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Yamakoshi, Y; Martín, N.; Solà, M. Congreso: European Young Chemistry Award (EYCA2014) at the 5th EuChems Chemistry Conference. Istanbul (TUR) 2014. Título: EYCA2014 Award: Characterization and Identification of Electrides Autores: Eduard Matito; Verònica Postils; Marc Garcia-Borràs; Miquel Solà; Josep M. Luis Congreso: 5th EuChems. Estambul (TUR) 2014. Título: Solid-phase fullerene encapsulation and liberation from a metal-ligated nanocapsule Autores: C. García-Simón; M. Garcia-Borràs; L. Gómez; Teodor Parella; S. Osuna; I. Imaz; D. Maspoch; M. Costas and X. Ribas Congreso: 5th Congress of the European Association for Chemical and Molecular Sciences (EuCheMS). Estambul (TUR) 2014. Título: Characterization and Identification of Electrides Autores: Matito, E.; Postils, V.; Garcia-Borràs, M.; Solà, M.; Luis, J. M. Congreso: 5th Congress of the European Association for Chemical and Molecular Sciences (EuCheMS). Istanbul (TUR) 2014. Título: The Key Role of Aromaticity in Determining the Molecular Structure and Reactivity of (Endohedral Metallo)Fullerenes Autores: Marc Garcia-Borràs Congreso: 5th EuChems Chemistry Conference. Istanbul (TUR) 2014. Título: Characterization and Identification of Electrides Autores: Eduard Matito; Verònica Postils; Marc Garcia-Borràs; Miquel Solà; Josep M. Luis Congreso: Vuitena Trobada de Joves Investigadors dels Països Catalans . Andorra la Vella (AND) 2013. Título: Ful·lerens Endoèdrics: Estructura, Reactivitat i el rol de l’Aromaticitat. Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Solà, M. Congreso: Topological Approaches to Intermolecular Interactions. Paris (FRA) 2013. Título: Characterization and Identification of Electrides Autores: Postils, V.; Matito, E.; Garcia-Borràs, M.; Solà, M.; Luis, J. M. Congreso: Topological Approaches to Intermolecular Interactions. Paris (FRA) 2013. Título: Effects on the Diels-Alder Endohedral Metallofullerene Monoadduct stabilities. The Cp/Cp*-La@C2v-C82 example Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Congreso: 4th Congress of the European Association for Chemical and Molecular Sciences (Euchems). Prague (CZE) 2012. Título: The Frozen Cage Model: a computationally low-cost tool for predicting the exohedral regioselectivity of cycloaddition reactions involving endohedral metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Congreso: XXVIII Reunió Anual de Xarxa de Referència de Química Teòrica i Computacional. Barcelona (ESP) 2012. Título: The Frozen Cage Model: a computationally low-cost tool for predicting the exohedral regioselectivity of cycloaddition reactions involving endohedral metallofullerenes Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Solà, M. Congreso: 4th Congress of the European Association for Chemical and Molecular Sciences (EuCheMS). Praga (CZE) 2012. Título: Theoretical Characterization and Identification of Electrides Autores: Matito, E.; Postils, V.; Garcia-Borràs, M.; Solà, M.; Luis, J. M. Congreso: VII Trobada de Joves Investigadors dels Països Catalans. Palma de Mallorca (ESP) 2012. Título: Nou Model per Predir la Regioselectivitat de les Cicloaddicions Diels-Alder als Compostos Metal•loendoful•lerènics. L’exemple del X@C<sub>78</sub> Autores: Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Solà, M.