Sebastian P. Sitkiewicz; Eduard Matito; Josep M. Luis; Robert Zalesny "Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment." Physical Chemistry Chemical Physics 25 (2023): 30193-30197. Ignacio Sancho; Marta Navarro; Marc Montilla; Pedro Salvador; Cristina Santamaría; Josep M. Luis; Alberto Hernán-Gómez "Ti(III) Catalysts for CO2/Epoxide Copolymerization at Unusual Ambient Pressure Conditions." Inorganic Chemistry 62 (2023): 14873-14887. Alex Iglesias-Reguant; Heribert Reis; Miroslav Medved; Borys Osḿiałowski; Robert Zaleśny; Josep M. Luis "Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes." Physical Chemistry Chemical Physics (2023): 20173-20177. Sergio Fernandez; Federico Franco; Marta Martínez Belmonte; Sofia Friães; Beatriz Royo; Josep M. Luis; Julio Lloret-Fillol "Decoding the CO2 Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications." ACS Catalysis 13 (2023): 10375-10385. Besalú-Sala, P.; Voityuk, A. A.; Luis, J. M.; Solà, M. "Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation." Journal of Chemical Physics 158 (2023): -. Alex Iglesias-Reguant; Heribert Reis; Miroslav Medved'; Josep M. Luis; Robert Zaleśny "A new computational tool for interpreting the infrared spectra of molecular complexes." Physical Chemistry Chemical Physics (2023): 11658-11664. Elizaveta F. Petrusevich; Manon H. E. Bousquet; Borys Ośmiałowski; Denis Jacquemin; Josep M. Luis; Robert Zaleśny "Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening." Journal of Chemical Theory and Computation 19 (2023): 2304-2315. Carmelo Naim; Pau Besalú-Sala; Robert Zaleśny; Josep M. Luis; Frédéric Castet; Eduard Matito "Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?." Journal of Chemical Theory and Computation 19 (2023): 1753-1764. Alex Iglesias-Reguant; Judyta Zielak-Milewska; Tomasz Misiaszek; Robert Zaleśny; Josep M. Luis; Borys Osḿiałowski "Unveiling halogen-bonding interactions between a pyridine-functionalized fluoroborate dye and perfluorohaloarenes with fluorescence spectroscopy." Journal of Organic Chemistry 87 (2022): 15159-15165. Valeria Dantignana, M. Carmen Pérez-Segura, Pau Besalú-Sala, Estefanía Delgado-Pinar, Álvaro Martínez-Camarena, Joan Serrano-Plana, Andrea Álvarez-Núñez, Carmen E. Castillo, Enrique García-España, Josep M. Luis, Manuel G. Bas "Characterization of a ferryl flip in electronically tuned nonheme complexes. Consequences in hydrogen atom transfer reactivity." Angewandte Chemie (2022): -. Arnau Call; Marco Cianfanelli; Pau Besalú-Sala; Giorgio Olivo; Andrea Palone; Laia Vicens; Xavi Ribas; Josep M. Luis; Massimo Bietti; Miquel Costas "Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C-H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification." Journal of the American Chemical Society 144 (2022): 19542-19558. Lorena Capdevila; Marc Montilla; Oriol Planas; Artur Brotons; Pedro Salvador; Vlad Martin-Diaconescu; Teodor Parella; Josep M. Luis; Xavi Ribas "Csp2-H Amination Reactions Mediated by Metastable Pseudo-Oh Masked Aryl-CoIII-nitrene Species." Inorganic Chemistry 61 (2022): 14075-14085. Sebastian P. Sitkiewicz; Robert Zaleśny; Eloy Ramos-Cordoba; Josep M. Luis; and Eduard Matito "How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?." Journal of Physical Chemistry Letters 13 (2022): 5963-5968. Marta Chołuj; Josep M. Luis; Wojciech Bartkowiak; Robert Zaleśny "Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement." Frontiers in Chemistry 9 (2022): -. Pau Besalú-Sala; Miquel Solà; Josep M. Luis; Miquel Torrent-Sucarrat "Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields." ACS Catalysis 11 (2021): 14467-14479. Sergio Fernández; Santiago Cañellas; Federico Franco; Josep M. Luis; Miquel À. Pericàs; Julio Lloret-Fillol "The Dual Effect of Coordinating -NH Groups and Light in the Electrochemical CO2 Reduction with Pyridylamino Co Complexes." Chemelectrochem 8 (2021): 4456-4465. Sebastian P. Sitkiewicz; Eloy Ramos-Cordoba; Josep M. Luis; Eduard Matito "How Many Electrons Does a Molecular Electride Hold?." Journal of Physical Chemistry A 125 (2021): 4819-4835. Borys Ośmiałowski; Elizaveta F. Petrusevich; Katarzyna C. Nawrot; Bartłomiej K. Paszkiewicz; Marcin Nyk; Judyta Zielak; Beata Jȩdrzejewska; Josep M. Luis; Denis Jacquemin; Robert Zaleśny "Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center." Journal of materials chemistry. C 99 (2021): 6225-. Carla Magallón; Oriol Planas; Steven Roldán-Gómez; Josep M. Luis; Anna Company; Xavi Ribas "Well-Defined Aryl-FeII Complexes in Cross-Coupling and C-H Activation Processes." Organometallics 40 (2021): 1195-1200. Pau Besalú-Sala; Alexander A. Voityuk; Josep M. Luis; Miquel Solà "Evaluation of charge-transfer rates in fullerene-based donor-acceptor dyads with different density functional approximations." Physical Chemistry Chemical Physics 23 (2021): 5376-5384. Marc Montilla; Josep M. Luis; Pedro Salvador "Origin-independent decomposition of the static polarizability." Journal of Chemical Theory and Computation 17 (2021): 1098-1105. Besalú-Sala, P.; Luis, J. M.; Solà, M. "Bingel-Hirsch Addition of Diethyl Bromomalonate to Ion-Encapsulated Fullerene M@C60 (M = 0, Li+, Na+, K+, Mg+2, Ca+2, and Cl-).." Chemistry-A European Journal 26 (2020): 14481-14487. Besalú-Sala, P.; Magallón, C.; Costas, M.; Company, A.; Luis, J. M. "Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2‑Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex." Inorganic Chemistry 59 (2020): 17018-17027. Borys Ośmiałowski; Elizaveta F. Petrusevich; Magda A. Antoniak; Izabela Grela; Mohammed A. Bin Jassar; Marcin Nyk; Josep M. Luis; Beata Jędrzejewska; Robert Zaleśny; Denis Jacquemin "Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes." Journal of Physical Chemistry Letters 11 (2020): 5920-5925. Pau Besalú-Sala; Sebastian P. Sitkiewicz; Pedro Salvador; Eduard Matito; Josep M. Luis "A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities." Physical Chemistry Chemical Physics 22 (2020): 11871-. Miroslav Medved; Alex Iglesias-Reguant; Heribert Reis; Robert W. Góra; Josep M. Luis; Robert Zaleśny "Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems." Physical Chemistry Chemical Physics 22 (2020): 4225-4234. Fernández, Sergio; Franco, Federico; Casadevall, Carla; Martin-Diaconescu, Vlad; Luis, Josep M.; Lloret-Fillol, Julio "A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes." Journal of the American Chemical Society 142 (2020): 120-133. Codolà, Z.; Gamba, I.; Acuña-Parés, F.; Casadevall, C.; Clémancey, M.; Latour, J.-M.; Luis, J.-M.; Lloret-Fillol, J.; Costas, M. "Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites." Journal of the American Chemical Society 141 (2019): 323-333. Lorena Capdevila; Tjark H. Meyer; Steven Roldán-Gómez; Josep M. Luis; Lutz Ackermann; Xavi Ribas "Chemo-Divergent Nickel(0)-Catalyzed Arene C-F Activation with Alkynes: Unprecedented C-F/C-H Double-Insertion." ACS Catalysis 9 (2019): 11074-11081. Sebastian P. Sitkiewicz; Mauricio Rodriguez-Mayorga; Josep M. Luis; Eduard Matito "Partition of optical properties into orbital contributions." Physical Chemistry Chemical Physics 21 (2019): 15380-15391. Robert Zalesńy; Miroslav Medveď; Sebastian P. Sitkiewicz; Eduard Matito; Josep M. Luis "Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes." Journal of Chemical Theory and Computation 15 (2019): 3570-3579. Hui-Min He; Josep M. Luis; Wei-Hong Chen; Dan Yu; Ying Li; Di Wu; Wei-Ming Sun; Zhi-Ru Li "Nonlinear optical response of endohedral all-metal electride cages 2e-Mg2+(M@E12)2-Ca2+ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)." Journal of materials chemistry. C 7 (2019): 645-653. Verònica Postils; Carlos Delgado-Alonso; Josep M. Luis; Pedro Salvador "An Objective Alternative to IUPACQs Approach To Assign Oxidation States." Angewandte Chemie International Edition 57 (2018): 10525-10529. Robert Zalesny; Miroslav Medved; Robert W. Gora; Heribert Reis; Josep M. Luis "Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems." Physical Chemistry Chemical Physics 20 (2018): 19841-19849. Verònica Postils; Maud Saint-André; Amy Timmins; Xiao-Xi Li; Yong Wang; Josep M. Luis; Miquel Solà; Sam P. de Visser "Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes." International Journal of Molecular Sciences 19 (2018): 1974-. O. Planas; S. Roldan-Gomez; V. Martin-Diaconescu; J. M. Luis; A. Company: X. Ribas "Mechanistic insights into the SN2-type reactivity of aryl-Co(III) masked-carbenes for C-C bond forming transformations." Chemical Science 9 (2018): 5736-5746. 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. Postils, V.; Rodríguez, M.; Sabeña, G.; Conde, A.; Díaz-Requejo, M. M.; Pérez, P. J.; Costas, M.; Solà, M.; Luis, J. M. "The Mechanism of the Selective Fe-Catalyzed Arene Carbon-Hydrogen Bond Functionalization." ACS Catalysis 8 (2018): 4313-4322. Arnau Call; Federico Franco; Noufal Kandoth; Sergio Fernandez; María González-Béjar; Julia Pérez-Prieto; Josep M. Luis; Julio Lloret-Fillol "Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes†." Chemical Science 9 (2018): 2609-2619. Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconsescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que Jr., Miq "Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds." Chemistry-A European Journal 24 (2018): 5331-5340. Torrent-Sucarrat, M.; Navarro, S.; Cossío, F. P.; Anglada J. M.; Luis, J. M. "Relevance of the DFT method to study expanded porphyrins with different topologies." Journal of Computational Chemistry 38 (2017): 2819-2828. 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. Oriol Planas; Steven Roldan-Gomez; Vlad Martin-Diaconescu; Teodor Parella; Josep Maria Luis; Anna Company; Xavi Ribas "Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters." Journal of the American Chemical Society 139 (2017): 14649-14655. Mireia Rovira, Steven Roldán-Gómez, Vlad Martin-Diaconescu, Christopher J. Whiteoak, Anna Company, Josep M. Luis, Xavi Ribas "Trifluoromethylation of a Well-Defined Square-Planar Aryl-NiII Complex involving NiIII/CF3C and NiIV-CF3 Intermediate Species." Chemistry-A European Journal 23 (2017): 11662-11668. Torrent-Sucarrat, M.; Navarro, S.; Marcos, E.; Anglada J. M.; Luis, J. M. "Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties." Journal of Physical Chemistry C 121 (2017): 19348-19357. Zalesny, Robert; Chołuj, M.; Kozłowska, J.; Bartkowiak, W.; Luis, Josep M. "Vibrational nonlinear optical properties of spatially confined weakly bound complexes." Physical Chemistry Chemical Physics 19 (2017): 24276-24283. Rovira Coll, Mireia ; Jašíková, Lucie ; Andris, Erik ; Acuña-Parés, Ferran ; Soler, Marta ; Güell Costa, Imma ; Wang, Ming Zheng ; Gómez Martín, Laura ; Luis Luis, Josep Maria ; Roithová, Jana ; Ribas Salamaña, Xavi "A CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings." Chemical Communications 53 (2017): 8786-8789. 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. He, Hui-Min; Li, Ying; Yang, Hui; Yu, Dan; Li, Si-Yi; Wu, Di; Hou, Jian-Hua; Zhong, Rong-Lin; Zhou, Zhong-Jun; Gu, Feng-Long; Luis, Josep M., Li, Zhi-Ru. "Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair." Journal of Physical Chemistry C 121 (2017): 958-968. Oriol Planas; Christopher J. Whiteoak; Vlad Martin-Diaconescu; Ilaria Gamba; Josep M. Luis; Teodor Parella; Anna Company; Xavi Ribas "Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp2)-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms." Journal of the American Chemical Society 138 (2016): 14388-14397. 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. Conde Fernández, Ana; Sabenya, Gerard; Rodríguez, Mònica; Postils, Verònica; Luis, Josep M.; Díaz Requejo, M. Mar; Costas Salgueiro, Miquel; Pérez, Pedro J. "Iron and Manganese Catalysts for the Selective Functionalization of Arene C(sp2)-H Bonds by Carbene Insertion." Angewandte Chemie International Edition 55 (2016): 6530-6534. Lauvergnat, David.; Luis, Josep M.; Kirtman, Bernard; Reis, Heribert; Nauts, André "Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO." Journal of Chemical Physics 144 (2016): 084116-084116-13. 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. Hassanpour, Azin; Acuña-Parés, Ferran; Luis, Josep M.; Cusso, Olaf; Morales de la Rosa, Silvia; Campos-Martín, José Miguel; Fierro, Jose L. G.; Costas, Miquel; Lloret-Fillol, Julio; Mas-Ballesté, Rubén "H2 Oxidation versus organic substrate oxidation in non-heme iron mediated reactions with H2O2." Chemical Communications 51 (2015): 14992-14995. Robert Zalesńy; Angelika Baranowska-Łączkowska; Miroslav Medveď; Josep M. Luis "Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities." Journal of Chemical Theory and Computation 11 (2015): 4119-4128. Robert Zalesny; Robert W. Gora; Josep M. Luis; Wojciech Bartkowiak "On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement." Physical Chemistry Chemical Physics 17 (2015): 21782-21786. 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. Postils, V.; Company, A.; Solà, M.; Costas, M.; Luis, J. M. "Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent." Inorganic Chemistry 54 (2015): 8223-8236. Serra, Jordi; Whiteoak, Christopher J.; Acuña-Parés, Ferran; Font, Marc; Luis, Josep M.; Lloret-Fillol, Julio; Ribas, Xavi "Oxidant-Free Au(I)-Catalyzed Halide Exchange and Csp2-O Bond Forming Reactions." Journal of the American Chemical Society 137 (2015): 13389-13397. Torres Anton, Òscar; Roglans i Ribas, Anna; Pla i Quintana, Anna; Luis Luis, Josep Maria; Solà i Puig, Miquel "Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation." Journal of Organometallic Chemistry 768 (2014): 15-22. Mireia Rovira; Marc Font; Ferran Acuña Parés; Teodor Parella; Josep M. Luis; Julio Lloret Fillol; Xavi Ribas "Aryl-Copper(III)-Acetylides as Key Intermediates in Csp2-Csp Model Couplings Under Mild Conditions." Chemistry-A European Journal 20 (2014): 10005-10010. Ferran Acuña-Parés, Miquel Costas, Josep M. Luis, and Julio Lloret-Fillol "Theoretical Study of the Water Oxidation Mechanism with Non-heme Fe(Pytacn) Iron Complexes. Evidence That the FeIV(O)(Pytacn) Species Cannot React with the Water Molecule To Form the O-O Bond." Inorganic Chemistry (2014): -. Ferran Acuña Parés; Zoel Codolà; Josep M. Luis; Julio Lloret Fillol; Miquel Costas. "Unravelling the mechanism of water oxidation catalysed by nonheme iron complexes." Chemistry-A European Journal 20 (2014): 5696-5707. Font, Marc; Acuña Parés, Ferran; Parella, Teodor; Serra, Jordi; Luis, Josep M.; Lloret-Fillol, Julio; Costas, Miquel; Ribas, Xavi "Direct observation of two-electron Ag(I)/Ag(III) redox cycles in coupling catalysis." Nature Communications 5 (2014): -. 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.; 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. R. Zalesnny; R. W. Gora; J. Kozłowska; J. M. Luis; H. Ågren; W. Bartkowiak "Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene." Journal of Chemical Theory and Computation 9 (2013): 3463-3472. I. W. Bulik; R. Zaleśny; W. Bartkowiak; J. M. Luis; B. Kirtman; G. E. Scuseria; A. Avramopoulos; H. Reis; M. G. Papadopoulos "Performance of Density Functional Theory in Computing Nonresonant Vibrational (Hyper)Polarizabilities." Journal of Computational Chemistry 34 (2013): 1775-1784. A. Avramopoulos; H. Reis; J. M. Luis; M. G. Papadopoulos "On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF." Journal of Computational Chemistry 34 (2013): 1446-1455. Z. Codolà; I. Garcia-Bosch; F. Acuña-Parés; I. Prat; J. M. Luis; M. Costas; J.Lloret-Fillol "Electronic Effects on Single-Site Iron Catalysts for Water Oxidation." Chemistry-A European Journal 19 (2013): 8042-8047. 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. Irene Prat; Anna Company; Verònica Postils; Xavi Ribas; Lawrence Que Jr.; Josep M. Luis; Miquel Costas "The Mechanism of Stereospecific C-H Oxidation by Fe(PyTACN) Complexes. Bioinspired Non Heme Iron Catalysts Containing cis-Labile Exchangeable Sites." Chemistry-A European Journal 19 (2013): 6724-6738. 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. 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.; 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. 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.; 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. Torrent-Sucarrat, M.; Anglada, J.M; Luis, J.M. "Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch." Journal of Chemical Physics 137 (2012): 184306-184306. Kundu, S.; Matito, E.; Walleck, S.; Pfaff, F. F.; Heims, F.; Rabay, B.; Luis, J. M.; Company, A.; Braun, B.; Glaser, T.; Ray, K. "O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core." Chemistry-A European Journal 18 (2012): 2787-2791. 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.; 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. 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. Prat, I.; Mathieson, J. S.; Guell, M.; Ribas, X.; Luis, J.M.; Cronin, L.; Costas, M. "Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C-H and C=C oxidation reactions." Nature Chemistry 3 (2011): 788-793. Skwara, B.; Gora, R.W.; Zalesny, R.; Lipkowski, P.; Bartkowiak, W.; Reis, H.; Papadopoulos, M.G.*, Luis, J.M.; Kirtman, B "Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28." Journal of Physical Chemistry A 115 (2011): 10370-10381. Reis, H.; Loboda, O.; Avramopoulos, A.; Papadopoulos, M.G.; Kirtman, B.; Luis, J.M.; Zaleśny, R. "Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+." Journal of Computational Chemistry 32 (2011): 908-914. Kirtman, B.; Luis, J.M. "On the Contribution of Mixed Terms in Response Function Treatment of Vibrational Nonlinear Optical Properties." International Journal of Quantum Chemistry 111 (2011): 839-847. Torrent-Sucarrat, M.; Anglada, J.M.; Luis, J.M. "Evaluation of the Nonlinear Optical Properties for Annulenes with Huckel and Mobius Topologies." Journal of Chemical Theory and Computation 7 (2011): 3935-3943. Company, A.; Prat, I; Frisch, J.R.; Mas-Ballesté, R.; Güell, M.; Juhász, G.; Ribas, X.; Münck, E.; Luis, J.M.; Que, L. Jr.; Costas, M. "Modeling the cis-Oxo-Labile Binding Site Motif of Non-Heme Iron Oxygenases: Water Exchange and Oxidation Reactivity of a Non-Heme Iron(IV)-Oxo Compound Bearing a Tripodal Tetradentate Ligand." Chemistry-A European Journal 17 (2011): 1622-1634. Swart, M.; Güell, J.Mª.; Luis, J.M.; Solà, M. "Spin-State Corrected Gaussian-Type Orbital Basis Sets." Journal of Physical Chemistry A 114 (2010): 7191-7197. Garcia-Bosch, I.; Company, A.; Frisch, J.R.; Torrent-Sucarrat, M.; Cardellach, M.; Gamba, I.; Güell, M.; Casella, L.; Que, L. Jr.; Ribas, X.; Luis, J.M.; Costas, M. "O-2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper mu-eta(1):eta(1)-Peroxido Complex." Angewandte Chemie International Edition 49 (2010): 2406-2409. Robert, Z.; Bulik, I.W.; Bartkowiak, W.; Luis, J.M.; Avramopoulos, A.; Papadopoulos, M.; Krawczyk, P. "Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene." Journal of Chemical Physics 133 (2010): 244308-1-244308-7. Matito, E.; Barroso, J.M.; Besalú, E.; Christiansen, O.; Luis, J.M. "The vibrational auto-adjusting perturbation theory." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 123 (2009): 41-49. Company, A.; Feng, Y.; Güell, M.; Ribas, X.; Luis, J.M.; Que, L. Jr.; Costas, M. "Olefin-Dependent Discrimination Between Two Nonheme HO-FeV=O Tautomeric Species in Catalytic H2O2 Epoxidations." Chemistry-A European Journal 15 (2009): 3359-3362. Güell, M.; Luis, J.M.; Siegbahn, P. E. M.; Solà, M. "Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo copper(II) complex." Journal of Biological Inorganic Chemistry 14 (2009): 273-285. Güell, M.; Luis, J.M.; Solà, M.; Siegbahn, P. E. M. "Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N'-dimethylethylendiamine)22+ complex." Journal of Biological Inorganic Chemistry 14 (2009): 229-242. Güell, M.; Luis, J.M.; Rodríguez-Santiago, L.; Sodupe, M.; Solà, M. "Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The role of exact exchange." Journal of Physical Chemistry A 113 (2009): 1308-1317. Torrent-Sucarrat, M.;Anglada, J. M.; Luis, J.M. "Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes." Physical Chemistry Chemical Physics 11 (2009): 6377-6388. Loboda, O.; Zalesny, R.; Avramopoulos, A.; Luis, J.M.; Kirtman, B.; Tagmatarchis, N.; Reis, H.; Papadopoulos, M.G. "Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives." Journal of Physical Chemistry A 113 (2009): 1159-1170. Kirtman, B.; Reis, H.; Papadopoulos, M.; Luis, J.M. "Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH_3." Journal of Chemical Physics 131 (2009): 034116-034116-9. Güell, M.; Luis, J.M.; Solà, M.; Swart, M. "Importance of the basis set for the spin-state energetics of iron complexes." Journal of Physical Chemistry A 112 (2008): 6384-6391. Kirtman, B.; Luis, J.M. "Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing." Journal of Chemical Physics 128 (2008): 114101-114101-4. Company, A.; Roques, N.; Güell, M.; Mugnaini, V.; Gómez, L.; Datcu, A.; Imaz, I.; Solà, M.; Luis, J.M.; Veciana, J.; Ribas, X.; Costas, M. "Nanosized trigonal prismatic and antiprismatic Cu(II) coordination cages based on tricarboxylate linkers ." Journal of the Chemical Society-Dalton Transactions (2008): 1679-1682. Company, A.; Gómez, L.; Guell, M.; Ribas, X.; Luis, J. M.; Lawrence Que, Jr.; Costas, M. "Alkane hydroxylation by a nonheme iron catalyst that challenges the heme paradigm for oxygenase action." Journal of the American Chemical Society 129 (2007): 15766-15767. Torrent-Sucarrat, M.; Geerlings, P.; Luis, J. M. "Imaginary vibrational modes in polycyclic aromatic hydrocarbons: a challenging test for the hardness profiles." ChemPhysChem 8 (2007): 1065-1070. Luis, J. M.; Torrent-Sucarrat, M.; Christiansen, O.; Kirtman, B. "Variational calculation of static and dynamic vibrational nonlinear optical properties." Journal of Chemical Physics 127 (2007): 084118-084118-11. Güell, M.; Matito, E.; Luis, J.M.; Poater, J.; Solà, M. "Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)." Journal of Physical Chemistry A 110 (2006): 11569-11574. Bonness, S.; Kirtman, B.; Huix, M.; Sanchez, A. J.; Luis, J. M.; "Simulation of photoelectron spectra with anharmonicity fully included: application to the X2A2 <- X1A1 band of furan." Journal of Chemical Physics 125 (2006): 014311-014311-12. Company, A.; Guell, M.; Popa, D.; Benet, J.; Parella, T.; Fontrodona, X.; Llobet, A.; Solà, M.; Ribas, X.; Luis, J. M.; Costas, M. "Redox-controlled molecular flipper based on a chiral cu complex." Inorganic Chemistry 45 (2006): 9643-9645. Christiansen, O.; Kongsted, J.; Paterson, M. J.; Luis, J. M. "Linear response functions for a vibrational configuration interaction state." Journal of Chemical Physics 125 (2006): 214309-214309-12. Luis, J. M.; Kirtman, B.; Christiansen, O. "A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling." Journal of Chemical Physics 125 (2006): 154114-154114-12. Torrent-Sucarrat, M.; Luis, J.M.; Solà, M. "The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center." Chemistry-A European Journal 11 (2005): 6024-6031. Torrent-Sucarrat, M.; Luis, J.M.; Duran, M.; Solà, M. "An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases." Journal of Molecular Structure-Theochem 727 (2005): 139-148. Torrent-Sucarrat, M.; Duran, M.; Luis, J.M.; Solà, M. "Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for nontotally symmetric vibrations to non-&p.-conjugated organic molecules." Journal of Physical Chemistry A 109 (2005): 615-621. Güell, M.; Poater, J.; Luis, J. M.; Mó, O.; Yáñez, M.; Solà, M. "Aromaticity analysis of lithium-cation/&p. complexes of aromatic systems." ChemPhysChem 6 (2005): 2552-2561. Torrent-Sucarrat, M.; Duran, M.; Luis, J.M.; Solà, M. "Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer." Journal Of Chemical Sciences 117 (2005): 549-554. Luis, J.M.; Torrent-Sucarrat, M.; Solà, M.; Bishop, D.M.; Kirtman, B. "Calculation of Franck-Condon factors including anharmonicity: Simulation of the C2H4+ X2B3U &13. C2H4 X1A1g band in the photoelectron spectrum." Journal of Chemical Physics 122 (2005): 184104-184104-13. Torrent-Sucarrat,M.; Luis,J.M.; Kirtman,B. "Variational calculation of vibrational linear and nonlinear optical properties." Journal of Chemical Physics 122 (2005): 204108-204108-10. Christiansen, O.; Luis, J. M. "Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene." International Journal of Quantum Chemistry 104 (2005): 667-680. Luis, J.M.; Bishop, D.M.; Kirtman, B. "A different approach for calculating Franck-Condon factors including anharmonicity." Journal of Chemical Physics 120 (2004): 813-822. Torrent-Sucarrat, M.; Luis, J.M.; Duran, M.; Solà, M. "The hardness profile as a tool to detect spurious stationary points in the potential energy surface." Journal of Chemical Physics 120 (2004): 10914-10924. Torrent-Sucarrat, M.; Solà, M.; Duran, M.; Luis, J.M. "Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules." Journal of Chemical Physics 120 (2004): 6346-6355. Torrent-Sucarrat, M.; Solà, M.; Duran, M.; Luis, J.M. "Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules." Journal of Chemical Physics 120 (2004): 6346-6355. Blancafort, L.; Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Solà, M. "Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect." Journal of Physical Chemistry A 107 (2003): 7337-7339. Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Toro-Labbé, A.; Solà, M. "Relations among several nuclear and electronic density functional reactivity indexes." Journal of Chemical Physics 119 (2003): 9393-9400. Cafiero, M.; Adamowicz, L.; Duran, M.; Luis, J.M. "Nonadiabatic and Born-Oppenheimer Calculations of the Polarizabilites of LiH and LiD." Journal of Molecular Structure-Theochem 633 (2003): 113-122. Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Solà, M. "Are the maximum hardness and minimum polarizability principles always obeyed in non-totally symmetric vibrations?." Journal of Chemical Physics 117 (2002): 10561-10570. Bishop, D.M.; Luis, J.M.; Kirtman, B. "Vibration and two-photon absorption." Journal of Chemical Physics 116 (2002): 9729-9739. Torrent-Sucarrat, M.; Solà, M.; Duran, M.; Luis, J.M.; Kirtman, M. "Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties." Journal of Chemical Physics 116 (2002): 5363-5373. Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Solà, M. "On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations." Journal of the American Chemical Society 123 (2001): 7951-7952. Luis, J.M.; Duran,M.; Kirtman, B. "Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties." Journal of Chemical Physics 115 (2001): 4473-4483. Jacquemin, D.; Champagne, B.; Perpète, E.A.; Luis, J.M.; Kirtman, B. "Second-Order ab initio Møller-Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) first hyperbolarizabilities of a Prototype Push-Pull Polyene." Journal of Physical Chemistry A 105 (2001): 9748-9755. Kirtman, B.; Champagne, B.; Luis, J.M. "Efficient treatment of the effect of vibrations on Electrical, Magnetic, and Spectroscopic Properties." Journal of Computational Chemistry 21 (2000): 1572-1588. Martí, J.; Luis, J. M.; Duran, M. "Theoretical study of the second-order vibrational Stark effect." Molecular Physics 98 (2000): 513-520. Luis, J.M.; Champagne, B.; Kirtman, B. "Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates." International Journal of Quantum Chemistry 80 (2000): 471-479. Luis, J.M.; Duran, M.; Champagne, B.; Kirtman, B. "Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates." Journal of Chemical Physics 113 (2000): 5203-5213. Champagne, B.; Luis, J.M.; Duran, M.; Andrés, J.L.; Kirtman, B. "Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers." Journal of Chemical Physics 110 (2000): 1011-1019. J.M. Luis, M. Duran, J.L. Andrés, B. Champagne, B. Kirtman "Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of Eckart conditions, their implementation, and their use in characterizing key vibrations." Journal of Chemical Physics 111 (1999): 875-884. B. Kirtman, J.M. Luis, D.M. Bishop "Simple finite field method for calculation of satatic and dynamic vibrational hyperpolarizabilities: curvature contributions." Journal of Chemical Physics 108 (1998): 10008-10012. D.M. Bishop, J.M. Luis, B. Kirtman "Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities." Journal of Chemical Physics 108 (1998): 10013-10017. J.M. Luis, J. Martí, M. Duran, J.L. Andrés, B. Kirtman "Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions. Aplication to HF, CH4, CF4 and SF6-." Journal of Chemical Physics 108 (1998): 4123-4130. J.M. Luis, J. Martí, M. Duran, J.L. Andrés "Nuclear Relaxation and Vibrational Contributions to the Static Electrical Properties of Polyatomic Molecules: Beyond the Hartree-Fock Approximation." Chemical Physics 217 (1997): 29-42. J.M. Luis, M. Duran, J.L. Andrés "A Systematic and Feasible Method for Computing Nuclear Contributions to Electrical Properties of Polyatomic Molecules." Journal of Chemical Physics 107 (1997): 1501-1512. Fradera, X.; Amat, L.; Torrent, M.; Mestres, J.; Constans, P.; Besalú, E.; Martí, J.; Simon, S.; Lobato, M.; Oliva, J.M.; Luis, J.M.; Andrés, J.L.; Solà, M.; Carbó, R.; Duran, M. "Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations." Journal of Molecular Structure-Theochem 371 (1996): 171-183. Luis, J.M.; Martí, J.; Duran, M.; Andrés, J.L. "Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy." Journal of Chemical Physics 102 (1995): 7573-7583.
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.