2024

2024 Publications Echeverria, J.; Alvarez, S. ”A further focus on penetration indices of misfit van der Waals crusts”. Chemical Science 2024, 15,  12166-12168. Echeverría, J.; Alvarez, S. ”Widening the Scope of Structural Correlations by Means of the van der Waals Crust Penetration Indices: The Dimerization of Groups 11 and 12 L-M-X Halo Complexes”. Crystal Growth and Design 2024, 24,  4743-4747. Gómez-Coca, S.; Ruiz, E. ”Accurate state energetics in spin-crossover systems using pure density functional theory”. Dalton Transactions 2024, 53,  11895-11902. Gómez-Coca, S.; Ruiz, E. ”Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems”. Inorganic Chemistry 2024, 63,  13338-13345. Kumar, S.; Riera, G. G.; Arauzo, A.; Hrubý, J.; Hill, S.; Bogani, L.; Rubio-Zuazo, J.; Jover, J.; Bartolomé, E.; Sañudo, E. C. ”On-surface magnetocaloric effect for a van der Waals Gd(iii) 2D MOF grown on Si”. Journal of Materials Chemistry A 2024, 12,  6269-6279. Li, Z.; Roscini, C.; Núñez, R.; Teixidor, F.; Viñas, C.; Ruiz, E.; Planas, J. G. ”Rationalizing the carborane versus phenyl-driven luminescence in related dicarboxylic ligands and their antenna effect for their Eu3+ and Tb3+ metal-organic frameworks: a combined experimental and computational study”. Journal of Materials Chemistry C 2024, 12,  2101-2109. Sevim, S.; Sanchis-Gual, R.; Franco, C.; Aragonès, A. C.; Darwish, N.; Kim, D.; Picca, R. A.; Nelson, B. J.; Ruiz, E.; Pané, S.; Díez-Pérez, I.; Puigmartí-Luis, J. ”Electrostatic catalysis of a click reaction in a microfluidic cell”. Nature Communications 2024, 15,   790. Tubau, I.; Gómez-Coca, S.; Speed, S.; Font-Bardía, M.; Vicente, R. ”New series of mononuclear β-diketonate cerium(iii) field induced single-molecule magnets”. Dalton Transactions 2024, 53,  9387-9405. Velasquez, J. D.; Echeverría, J.; Guerra, C. F.; Alvarez, S. ”Azido-mediated intermolecular interactions of transition metal complexes”. Physical Chemistry Chemical Physics 2024, 26,  6683-6695. Vieru, V.; Gómez-Coca, S.; Ruiz, E.; Chibotaru, L. F. ”Increasing the Magnetic Blocking Temperature of Single-Molecule Magnets”. Angewandte Chemie – International Edition 2024, 63,   e202303146.

2023

2023 Publications Dey, B.; Cirera, J.; Mehta, S.; Ferreira, L. P.; Arumugam, R.; Mondal, A.; Martinho, P. N.; Chandrasekhar, V. ”Steric Effects on Spin States in a Series of Fe(III) Complexes”. Crystal Growth and Design 2023, 23,  6668-6678. Díaz-Torres, R.; Gómez-Coca, S.; Ruiz, E.; Harding, P.; Harding, D. J. ”Improving spin crossover characteristics in heteroleptic [FeIII(qsal-5-I)(qsal-5-OMe)]A complexes”. Dalton Transactions 2023, 52, 18148-18157. Echeverría, J.; Alvarez, S. ”The borderless world of chemical bonding across the van der Waals crust and the valence region”. Chemical Science 2023, 14,  11647-11688. Gallen, A.; Jover, J.; Ferrer, M.; Martínez, M. ”Building a molecular PrussianBlueAnalogue FeII/CoIII cube around a Cs+ ion; a preferred, tight, robust, water soluble, and kinetically inert encapsulator”. Inorganica Chimica Acta 2023, 545,   121282. Haris, M. P. U.; Ruiz, E.; Kazim, S.; Ahmad, S. ”Lead-sulfur interaction induced damp and water stability in pure formamidinium lead triiodide”. Cell Reports Physical Science 2023, 4,   101516. Heras Ojea, M. J.; Wilson, C.; Cirera, J.; Oshio, H.; Ruiz, E.; Murrie, M. ”Elucidating the exchange interactions in a {GdIIICuII4} propellor”. Dalton Transactions 2023, 52,  3203-3209. Mellado-Hidalgo, M.; Romero-Cavagnaro, E. A.; Nageswaran, S.; Puddu, S.; Kennington, S. C. D.; Costa, A. M.; Romea, P.; Urpí, F.; Aullón, G.; Font-Bardia, M. ”Protected syn-Aldol Compounds from Direct, Catalytic, and Enantioselective Reactions of N‑Acyl-1,3-oxazinane-2-thiones with Aromatic Acetals”. Organic Letters 2023, 25,  659-664. Moneo-Corcuera, A.; Nieto-Castro, D.; Cirera, J.; Gómez, V.; Sanjosé-Orduna, J.; Casadevall, C.; Molnár, G.; Bousseksou, A.; Parella, T.; Martínez-Agudo, J. M.; Lloret-Fillol, J.; Pérez-Temprano, M. H.; Ruiz, E.; Galán-Mascarós, J. R. ”Molecular memory near room temperature in an iron polyanionic complex”. Chem 2023, 9, 377-393. Moneo-Corcuera, A.; Nieto-Castro, D.; Cirera, J.; Gómez, V.; Sanjosé-Orduna, J.; Casadevall, C.; Molnár, G.; Bousseksou, A.; Parella, T.; Martínez-Agudo, J. M.; Lloret-Fillol, J.; Pérez-Temprano, M. H.; Ruiz, E.; Galán-Mascarós, J. R. ”Synthesis and characterization of highly diluted polyanionic iron(II) spin crossover systems”. STAR Protocols 2023, 4,   102394. Pérez-Bitrián, A.; Alvarez, S.; Baya, M.; Echeverría, J.; Martín, A.; Orduna, J.; Menjón, B. ”Terminal Au−N and Au−O Units in Organometallic Frames”. Chemistry – A European Journal 2023, 29,   e202203181. Ruiz, E.; Aravena, D., Theoretical Approaches for Electron Transport Through Magnetic Molecules. In Challenges and Advances in Computational Chemistry and Physics, 2023; Vol. 34, pp 445-494. Schray, D.; Westerbeck, D.; Braun, J.; Lan, Y.; Gómez-Coca, S.; Wernsdorfer, W.; Ruiz, E.; Anson, C. E.; Schnack, J.; Powell, A. K. ”Fe-Gd Ferromagnetic Cyclic Coordination Cluster [FeIII4GdIII4(teaH)8(N3)8(H2O)] with Magnetic Anisotropy─Theory and Experiment”. Inorganic Chemistry 2023, 62,  6642-6648. Velasquez, J. D.; Echeverría, J.; Alvarez, S. ”Structure and Bonding of Halonium Compounds”. Inorganic Chemistry 2023, 62,  8980-8992. Vidal, D.; Cirera, J.; Ribas-Arino, J. ”Fine-tuning of the spin-crossover properties of Fe(iii) complexes via ligand design”. Physical Chemistry Chemical Physics 2023, 25,  12490-12499.

Transport Properties in Single-Molecule Devices.

Relevant Publications A. C. Aragonès, D. Aravena, F. J. Valverde-Muñoz, J. A. Real, F. Sanz, I. Díez-Pérez and E. Ruiz. «Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices». J. Am. Chem. Soc., 2017, 139, 5768-5778. E. Burzuri, J. O. Island, R. Díaz-Torres, A. Fursina, A. González-Campo, O. Roubeau, S. J. Teat, N. Aliaga-Alcalde, E. Ruiz and H. S. J. van der Zant. «Sequential Electron Transport and Vibrational Excitations in an Organic Molecule Coupled to Few-Layer Graphene Electrodes.» ACS Nano, 2016, 10, 2521-2527. J. Ponce, C. R. Arroyo, S. Tatay, R. Frisenda, P. Gaviña, D. Aravena, E. Ruiz, H. J. van der Zant, E. Coronado, «Effect of Metal Complexation on the Conductance of Single-Molecular Wires Measured at Room Temperature», J. Am. Chem. Soc. 2014, 136, 8314-8322. E. Ruiz. «Charge transport properties of spin crossover systems», Phys.Chem.Chem.Phys. 2014, 16, 14. G. Magadur, J.-S. Lauret, G. Charron, F. Bouanis, E. Norman, V. Huc, C.-S. Cojocaru, S. Gómez-Coca, E. Ruiz, T. Mallah, «Charge Transfer and Tunable Ambipolar Effect Induced by Assembly of Cu(II) Binuclear Complexes on Carbon Nanotube Field Effect Transistor Devices», J. Am. Chem. Soc. 2012, 134, 7896-7901. D. Aravena, E. Ruiz, «Coherent transport through spin-croosover single molecules», J. Am. Chem. Soc. 2012, 134, 777-779. E. Ruiz, F. Nunzi and S. Alvarez, «Magnetic communication through functionalized nanotubes: A theoretical study», Nano Letters 2006, 6, 380-384.

Postdoctoral researchers

Dr. Biswajit Mondalbiswajit.mondal@ub.edu 0000-0003-4143-3788 BISWAJIT210293 Biswajit Mondal obtained his bachelor’s degree in Chemistry (2013) from Calcutta University and the Master’s degree (2015) from the Indian Institute of Technology Madras (IIT Madras). He completed his PhD (2020) in Chemistry at the Chemistry Department of the IIT Madras, under the supervision of Prof. T. Pradeep. His PhD thesis was based on the exploration of the physical and chemical properties of 2D MoS2 for clean water. After his PhD, he continued his postdoctoral research in the same group till 2021 on the area of MoS2-based membranes for desalination of water. Then, he spent 12 months (2022-2023) as a postdoctoral researcher at KIT, Germany in the groups of Prof. Horst Hahn and Prof. Christian Kübel. Currently, he is working as a postdoctoral researcher at the University of Barcelona with a Beatriu de Pinós postdoctoral fellowship (2023-2026) in the group of Prof. Eliseo Ruiz Sabin. His main research interests include the fields of 2D materials, water treatment, synthesis of atomically precise noble metal nanoparticles, and electron microscopy.  Dr. Wojciech J. Saletrawojciech.saletra@ub.edu I have obtained MSc in Chemistry from Warsaw University in 2007 and then moved to ICMAB (CSIC) to work on Chiral Self Assembly Monolayers. After defending my PhD I stayed in ICMAB working on new polymorph under negative pressure, and then  moved to the UK, working on 3D metal printers as a Project Manager in Knowledge Transfer Partnership between Renishaw and Coventry University. Joined UB in 2021 and currently I am working on functional materials – Pillarenes, Heptazines among others.

PhD students

Oriol Clop oriolclopponsa@ub.edu Oriol Clop obtained his degree in Chemistry at the University of Barcelona in 2019. His undergraduate research project, titled “Synthesis of imine ligands for complexation with lanthanides with potential single-molecule magnet applications”, guided him in his first steps in the organic synthesis. The following year he kept growing in the field when he obtained his Master’s degree in Organic Chemistry at the University of Barcelona (2020), with his Final Master Project “Synthetic studies on polyheterocyclic ligands for complexation with metal ions: potential applications in molecular devices”. After obtaining his Master’s degree he worked in the private sector in an organic synthesis company developing new potential bioactive compounds for pharmaceutical companies. In 2023 he returned to UB where he started his PhD studies in organic synthesis under the supervision of Dr. Eliseo Ruiz and Dr. Silvia Gómez in a research topic focused on the synthesis of chiral systems to test its properties in molecular electronics. Pablo Atance pabloatance47@ub.edu 0009-0000-6245-0259 Pablo Atance obtained the degree in Chemisty at the Complutense University of Madrid in 2022. During his undergraduate period, he showed great interest in the field of Electrochemical Biosensors, with his research project being “Tackling CD147 exosome-based cell-cell signaling by electrochemical biosensing for early colorectal cancer detection”. This work was directed by Rebeca M. Torrente and Susana Campuzano (Department of Analytical Chemistry). During his master’s degree in Chemistry (Industrial Chemistry) at the University of Valencia, he continued to study Electrochemical Biosensors applied to biochemical cases (“Aptasensors for the recognition of allergenic allergenic proteins in food”).  Currently, he is a PhD student of the Electronic Structure Group under the supervision of Dr. Albert C. Aragonès and Dr. Silvia Gómez, in which he will study new methodologies in molecular spintronic to 2D materials using Scanning Tunneling Microscopy technique (STM). Arnau Garcíaarnau.garcia@ub.edu 0009-0003-2708-1605 arnau_garcia5 Arnau obtained his degree in Chemistry at the University of Barcelona in 2022. During his undergraduate time, he showed a strong interest in the field of Computational Chemistry, the topic of his Final Degree Project (TFG). The following year he kept growing in the field when he obtained his master’s degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry. In his Final Master Project (TFM) he studied the correlation between charge transfer and charge transport in bidimensional covalent organic frameworks (COFs) for optoelectronic applications under the supervision of Dra. Maria Fumanal. In 2023 he started his PhD studies (FPI grant) in Theoretical Chemistry and Computational Modelling at the UB under the supervision of Dr. Jordi Cirera, in which he will study the behavior of spin-crossover (SCO) devices inserted in carbon nanostructures, such as carbon nanohoops, nanoribbons, graphene layers and nanotubes. Adriana Silvestreadriana.silvestre@qi.ub.edu 0000-0003-3404-2498 ASilvestreLlora Adriana Silvestre Llora obtained the degree in Chemistry at the University of Valencia in 2020. Her undergraduate research project was “Study of ligand substitution reactions to obtain new ruthenium complexes of interest both for their magnetic and biomedical properties”. During her master’s degree in chemical sciences and technologies at the University of Granada in 2021, she continued working on the coordination and magnetic field with the investigation in “Single Molecule Magnets based on Co(II) ion coordination compounds with trigonal prism geometry”. After that she move to the University of Barcelona to work in our group as a research technician for one year and nowadays, she is a PhD student under the supervision of Prof. Eliseo Ruiz and Dr. Silvia Gómez and the research investigation is focuses on the synthesis and improvement of the relaxation times of the complexes for quantum computing. Laia Navarrolaia.navarro@qi.ub.es 0000-0001-9165-7937 laianavarro18 Laia Navarro got her degree in Chemistry with honors from the University of Barcelona (UB) in 2019. During her undergraduate time, she showed a strong interest in the field of Computational Chemistry, the topic of her Final Degree Project (TFG), which was done in the electronic structure group at IQTC-UB. Laia completed her background in Computational Chemistry by coursing the master’s degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry. She was awarded a grant to complete the master’s program. In her Final Master Project (TFM) she expanded her previous work in the multiscale modeling of metal-organic cages with spin-crossover (SCO) behavior under the supervision of Dr. Jordi Cirera. She started her PhD studies in 2020 (Predocs-UB grant) in Theoretical Chemistry and Computational Modelling at the UB supervised by Dr. Jordi Cirera and Prof. Eliseo Ruiz, in which she will study the host-guest interaction in tuning the spin-crossover properties of porous materials.  Mauri Regaladojmregaladoaguilar@ub.edu 0000-0002-1838-5610 Joan Cardonajoan.cardona@ub.edu 0009-0000-7940-8137 Joan Cardona attained his degree in Chemistry at University of Barcelona (UB) in 2021. His undergraduate project featured the synthesis and study of coordination compounds which exhibited magnetic properties, involving host-guest interactions, done in the Magnetism and Functional Molecules Group (GMMF). Joan broadened his knowledge in the field of materials by completing the Applied Materials Chemistry Master’s degree at UB, where he dabbled with computational chemistry working on his Final Master Project under the supervision of Jesús Jover, tackling SN2 reaction barrier prediction. In late 2023, Joan started his Theoretical Chemistry and Computational Modeling PhD under the supervision of Prof. Eliseo Ruiz & Dra. Silvia Gómez-Coca at UB, whilst participating in a project named AIQUANEURO with collaboration with Universitat Politècnica de Catalunya (UPC) studying magnetic and electronic properties of qubits at a computational level. Àlex Solèjaume.alexandre.sole@upc.edu 0000-0002-2071-9317 Currently working with the joint UPC/UB project AIQUANEURO. At the same time, I am pursuing a PhD at the Image Processing Group, UPC, under the supervision of Javier Ruiz-Hidalgo. Interested in topics related to graph neural networks and self-supervised learning. Previously, Research Fellow at Istituto Italiano di Tecnologia, Research Assistant at Vicomtech, and Research Assistant at TU Delft. I obtained my MSc in Telecommunications Engineering (2020) and a BSc in Telecommunications Technologies and Services Engineering (2018) at Universitat Politècnica de Catalunya. During my studies, I did stays at Télécom ParisTech and TU Delft.