List of works - Marc Garcia-Borràs

A Biocatalytic Platform for Synthesis of Chiral Trifluoromethylated Organoborons

A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions

scientific article published on 12 November 2012

A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes

scientific article

A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion.

scientific article published on 27 June 2018

A shared mechanistic pathway for pyridoxal phosphate-dependent arginine oxidases

scientific article published in 2021

Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity

scientific article published on 14 January 2019

Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts

Biosynthesis of Heptacyclic Duclauxins Requires Extensive Redox Modifications of the Phenalenone Aromatic Polyketide

scientific article published on 24 May 2018

Bis-1,3-dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control.

scientific article

Catalytic iron-carbene intermediate revealed in a cytochrome carbene transferase

article published in the Proceedings of the National Academy of Sciences of the United States of America

Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials

scientific article published in January 2014

Computational tools for the evaluation of laboratory-engineered biocatalysts

scientific article published on 4 November 2016

Diels–Alder and Retro‐Diels–Alder Cycloadditions of (1,2,3,4,5‐Pentamethyl)cyclopentadiene to La@C2v‐C82: Regioselectivity and Product Stability ⬇️

scientific article published on February 10, 2013

Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60.

scientific article

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity ⬇️

scientific article published on January 3, 2013

Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides

scientific article published on 30 July 2012

Enabling microbial syringol conversion through structure-guided protein engineering

scientific article published on 24 June 2019

Enantiospecific cis–trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60

scientific article published on 17 January 2015

Endohedral metal-induced regioselective formation of bis-Prato adduct of Y3N@I(h)-C80 and Gd3N@I(h)-C80.

scientific article published on 30 December 2014

Enzyme-Catalyzed Intramolecular Enantioselective Hydroalkoxylation.

scientific article

Enzyme-catalyzed cationic epoxide rearrangements in quinolone alkaloid biosynthesis

scientific article published on 23 January 2017

Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates

scientific article published on 25 May 2018

Essential Factors for Control of the Equilibrium in the Reversible Rearrangement of M3N@Ih-C80Fulleropyrrolidines: Exohedral Functional Groups versus Endohedral Metal Clusters

scientific article published on 05 September 2014

Exploring the molecular basis for substrate specificity in homologous macrolide biosynthetic cytochromes P450

scientific article published on 05 September 2019

Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium

scientific article published on 13 October 2017

Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.

scientific article published on 4 August 2017

Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

scientific article published on 17 April 2018

Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway

scientific article published on 04 November 2020

On the existence and characterization of molecular electrides

scientific article published in March 2015

On the physical origins of interaction-induced vibrational (hyper)polarizabilities.

scientific article published on 28 July 2016

On the regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states

scientific article published on 8 February 2018

Overriding Traditional Electronic Effects in Biocatalytic Baeyer-Villiger Reactions by Directed Evolution

scientific article published on 13 August 2018

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

scientific article published in 2021

Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures ⬇️

scientific article published on 29 March 2017

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

scientific article published on 16 March 2016

Reactivity of Single-Walled Carbon Nanotubes in the Diels-Alder Cycloaddition Reaction: Distortion-Interaction Analysis along the Reaction Pathway.

scientific article published on 28 July 2016

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

scientific article published on 3 November 2017

Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests.

scientific article published on 4 December 2012

Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction

scientific article published on 14 June 2019

Size-selective encapsulation of C60 and C60-derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule

scientific article published on 01 January 2019

Sponge-like molecular cage for purification of fullerenes.

scientific article published on 26 November 2014

Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI

scientific article published on 22 July 2019

Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis

scientific article published on 12 March 2018

Structures of Gd3N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study

scientific article published on 05 July 2019

Tautomerization and Dimerization of 6,13-Disubstituted Derivatives of Pentacene.

scientific article published on 27 October 2016

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 ⬇️

scholarly article by Marc Garcia-Borràs et al published 19 April 2012 in Chemistry—A European Journal

The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes

scientific article published on 6 April 2012

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

scientific article published on 14 January 2016

The key role of aromaticity in the structure and reactivity of C 60 and endohedral metallofullerenes

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

scientific article published on July 2014

List of works by Marc Garcia-Borràs

A Biocatalytic Platform for Synthesis of Chiral Trifluoromethylated Organoborons

A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions

A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes

A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion.

A shared mechanistic pathway for pyridoxal phosphate-dependent arginine oxidases

Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity

Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts

Biosynthesis of Heptacyclic Duclauxins Requires Extensive Redox Modifications of the Phenalenone Aromatic Polyketide

Bis-1,3-dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control.

Catalytic iron-carbene intermediate revealed in a cytochrome carbene transferase

Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials

Computational tools for the evaluation of laboratory-engineered biocatalysts

Diels–Alder and Retro‐Diels–Alder Cycloadditions of (1,2,3,4,5‐Pentamethyl)cyclopentadiene to La@C2v‐C82: Regioselectivity and Product Stability ⬇️

Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60.

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity ⬇️

Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides

Enabling microbial syringol conversion through structure-guided protein engineering

Enantiospecific cis–trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60

Endohedral metal-induced regioselective formation of bis-Prato adduct of Y3N@I(h)-C80 and Gd3N@I(h)-C80.

Enzyme-Catalyzed Intramolecular Enantioselective Hydroalkoxylation.

Enzyme-catalyzed cationic epoxide rearrangements in quinolone alkaloid biosynthesis

Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates

Essential Factors for Control of the Equilibrium in the Reversible Rearrangement of M3N@Ih-C80Fulleropyrrolidines: Exohedral Functional Groups versus Endohedral Metal Clusters

Exploring the molecular basis for substrate specificity in homologous macrolide biosynthetic cytochromes P450

Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium

Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.

Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway

On the existence and characterization of molecular electrides

On the physical origins of interaction-induced vibrational (hyper)polarizabilities.

On the regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states

Overriding Traditional Electronic Effects in Biocatalytic Baeyer-Villiger Reactions by Directed Evolution

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures ⬇️

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

Reactivity of Single-Walled Carbon Nanotubes in the Diels-Alder Cycloaddition Reaction: Distortion-Interaction Analysis along the Reaction Pathway.

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests.

Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction

Size-selective encapsulation of C60 and C60-derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule

Sponge-like molecular cage for purification of fullerenes.

Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI

Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis

Structures of Gd3N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study

Tautomerization and Dimerization of 6,13-Disubstituted Derivatives of Pentacene.

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 ⬇️

The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

The key role of aromaticity in the structure and reactivity of C 60 and endohedral metallofullerenes

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

Understanding the Exohedral Functionalization of Endohedral Metallofullerenes Metallofullerenes