C Roncero-Barrero, J Ribas-Ariño, I de PR Moreira, M Deumal. Magnetic coupling and spin ordering in bisdithiazolyl, thiaselenazolyl, and bisdiselenazolyl molecular materials. Dalton Transactions 2022, 51 (34), 13032.

C Roncero-Barrero, J Ribas-Ariño, M Deumal, I de PR Moreira. Electronic structure and magnetic coupling in selenium substituted pyridine-bridged bisdithiazolyl multifunctional molecular materials. Phys. Chem. Chem. Phys. 2022, 24 (20), 12196.

J C Monroe, MA Carvajal, C P Landee, M Deumal, M M Turnbull, J L Wikaira, L N Dawe. Approaching the isotropic spin-ladder regime: structure and magnetism of all-pyrazine-bridged copper (II)-based antiferromagnetic ladders. Dalton Transactions 2022, 51 (12), 4653.

M Fumanal, J Jornet-Somoza, S Vela, JJ Novoa, J Ribas-Arino, M Deumal. Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism. J. Mater. Chem. C, 2021, 9 (33), 10647.

M Deumal, S Vela, M Fumanal, J Ribas-Arino, JJ Novoa. Insights into the magnetism and phase transitions of organic radical-based materials. J. Mater. Chem. C, 2021, 9 (33), 10624.

I. Alcón, R. Santiago, J. Ribas-Ariño, M. Deumal, I. de P.R. Moreira, S.T. Bromley. Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain. Nat. Commun., 2021, 12, 1705.

J.M. Bofill, R. Valero, J. Ribas-Ariño, W. Quapp. Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking Points. J. Chem. Theory Comput. 2021, 17, 996.

R. Santiago, I. Alcón, J. Ribas-Ariño, M. Deumal, I. de P. R. Moreira, S. T. Bromley. 2D Hexagonal Covalent Organic Radical Frameworks as Tunable Correlated Electron Systems. Adv. Funct. Mater. 2021, 31, 2004584.

J. Jornet-Somoza, F. Cosi, M. Fumanal, M. Deumal. Disentangling the magnetic dimensionality of an alleged magnetically isolated cuprate spin-ladder CuHpCl system: a long-lasting issue, Dalton Trans., 2021, 50, 1754.

K. Jutglar Lozano, R. Santiago, J. Ribas-Ariño, S. Bromley. Phys. Chem. Chem. Phys. 2021, 23, 3844.

H'L. Hmok, E. Martínez-Aguilar, J. Ribas-Ariño, J.M. Siqueiros Beltrones. Structural, electronic and ferroelectric properties of Zn93.75M6.25O (M = Sr, Ba): first-principles calculations. Scripta Materialia, 2020, 187, 8.

S. Vela, M. Fumanal, J. Cirera, J. Ribas-Ariño. Thermal spin crossover in Fe(II) and Fe(III). Accurate spin state energetics at the solid State. Phys. Chem. Chem. Phys. 2020, 22, 4938.

J. C. Monroe, M. Angels Carvajal, M. Deumal, C. P. Landee, M. Rademeyer, M. M. Turnbull, Revisiting the Role of Hydrogen Bonding in the Strong Dimer Superexchange of a 2D Copper(II) Halide Honeycomb-Like Lattice: Structural and Magnetic Study, Inorg. Chem. 2020, 59, 6319.

T. Francese, S. Vela, M. Deumal, F. Mota, J. J. Novoa, M. Farnesi Camellone, S. Fabris, R. W. A. Havenith, R. Broer, J. Ribas-Arino, Two different mechanisms of stabilization of regular π-stacks of radicals in switchable dithiazolyl-based materials, J. Mater. Chem. C 2020, 8, 5437.

J. Maria Bofill, J. Ribas-Ariño, R. Valero, G. Albareda, I. de P. R. Moreira, W. Quapp. Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States. J. Chem. Theory Comput. 2019, 15, 5426.

M.E. Zoloff Michoff, J. Ribas-Ariño, and D. Marx. Selective Nanomechanics of Aromatic versus Aliphatic Thiolates on Gold Surfaces. Phys. Rev. Lett., 2019, 122, 086801.

C. Climent, S. Vela, J. Jornet-Somoza, M. Deumal. Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound. Phys. Chem. Chem. Phys. 2019, 21, 12184.

T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas-Arino. Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material. Cryst. Growth Des. 2019, 19, 2329.

T. Francese, J. Ribas-Arino, J. J. Novoa, R. W.A. Havenith, R. Broer, C. de Graaf, M. Deumal. The magnetic fingerprint of dithiazolyl-based molecule magnets. Phys. Chem. Chem. Phys. 2018, 20, 20406.

M. Fumanal, M. Capdevila-Cortada, J. J. Novoa. Understanding room-temperature π-dimerisation of radical ions: intramolecular π-[TTF]22+ in functionalised calix[4]arenes. Phys. Chem. Chem. Phys. 2017, 19, 3807.

P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx. Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution. Nature Chem., 2017, 9, 164.

S.N. Herringer, C.P. Landee, M.M. Turnbull, J. Ribas-Ariño, J.J. Novoa, M. Polson, J.L. Wikaira. Ferromagnetic exchange in bichloride bridged Cu(II) chains: magnetostructural correlations between ordered and disordered systems. Inorg. Chem., 2017, 56, 5441.

M. Fumanal, F. Jiménez-Grávalos, J. Ribas-Ariño, S. Vela. Lattice-Solvent effects in the spin-crossover of an Fe(II)-based material. The key role of intermolecular interactions between solvent molecules. Inorg. Chem., 2017, 56, 4474.

J. Salinas-Uber, M. Estrader, J. Garcia, P. Lloyd-Williams, A. Sadurní, D. Dengler, J. van Slageren, N.F. Chilton, O. Roubeau, S.J. Teat, J. Ribas-Ariño, G. Aromí. Molecules designed to contain two weakly coupled spins with a photoswitchable spacer. Chem. Eur. J., 2017, 23, 13648.

M. Fumanal, J.J. Novoa, J. Ribas-Ariño. Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material. Chem. Eur. J. 2017, 23, 7772.

S. Vela, M. B. Reardon, C. E. Jakobsche, M. M. Turnbull, J. Ribas-Ariño, J. J. Novoa, Bistability in Organic Magnetic Materials: A Comparative Study of the Key Differences between Hysteretic and Non‐hysteretic Spin Transitions in Dithiazolyl Radicals, Chem. Eur. J. 2017, 23, 3479.

M. Capdevila-Cortada, J. Ribas-Ariño, A. Chaumont, G. Wipff, J. J. Novoa, Formation of Long, Multicenter π-[TCNE]22- Dimers in Solution: Solvation and Stability Assessed through Molecular Dynamics Simulations, Chem. Eur. J. 2016, 22, 17037.

J. Hao, A. L. Rheingold, M. Kavand, K. J. van Schooten, C. Boehme, M. Capdevila-Cortada, J. J. Novoa, E. Woss, G. Knor, J. S. Miller, The Tetracyanopyridinide Dimer Dianion, σ-[TCNPy]22-, Chem. Eur. J. 2016, 22, 12312.

P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx. Force-Induced Reversal of b-Eliminations: Stressed Disulfide Bonds in Alkaline Solution. Angew. Chem. Int. Ed., 2016, 55, 1304.

M. Fumanal, M. Deumal. The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets. Phys. Chem. Chem. Phys. 2016, 18, 20738.

S. Ruiz-Barragan, J. Ribas-Arino, M. Shiga. The reaction mechanism of polyalcohol dehydration in hot pressurized water. Phys. Chem. Chem. Phys. 2016, 18, 32438.

S. Vela, M. Fumanal, J. Ribas-Arino, V. Robert. Towards an accurate and computationally-efficient modelling of Fe(ii)-based spin crossover materials. Phys. Chem. Chem. Phys. 2015, 17, 16306.

S. Vela, M. Deumal, M. Shiga, J. J. Novoa, J. Ribas-Ariño, Dynamical effects on the magnetic properties of dithiazolyl bistable materials, Chem. Sci. 2015, 6, 2371.

V. Velasco, D. Aguilá, L.A. Barrios, I. Borilovic, O. Roubeau, J. Ribas-Ariño, M. Fumanal, J.S. Teat, G. Aromí. New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32- species. Chem. Sci., 2015, 6, 123.

M. Capdevila-Cortada, J. S. Miller, J. J. Novoa. The Importance of the Cation-Anion Interactions for the Relative Orientational Preference of Long, Multicenter Carbon-Carbon Bonds: A Case-Study on the π-[TCNB]22- and π-[TCNP]22- Dimers, Chem. Eur. J. 2015, 21, 6420.

A. G. Graham, F. Mota, E. Shurdha, A. L. Rheingold, J. J. Novoa, J, S. Miller. A New Conformation With an Extraordinarily Long, 3.04 Å Two-Electron, Six-Center Bond Observed for the π-[TCNE]22- Dimer in [NMe4]2[TCNE]2 (TCNE=Tetracyanoethylene). Chem. Eur. J. 2015, 21, 13240.

M. Fumanal, M. Capdevila-Cortada, J. Ribas-Ariño, J.J. Novoa. Electronic excitation energies in dimers between radical ions presenting long, multicenter bonding. J. Chem. Theory Comput., 2015, 11, 2651.

M. Fumanal, S. Vela, J. J. Novoa, J. Ribas-Ariño. Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transition, Chem. Commun. 2015, 51, 15776.

M.E. Zoloff Michoff, J. Ribas-Ariño, and D. Marx. Nanomechanics of bidentate thiolate ligands of gold surfaces. Phys. Rev. Lett., 2015, 114, 075501.

M. Fumanal, F. Mota, J. J. Novoa, J. Ribas-Ariño, Unravelling the Key Driving Forces of the Spin Transition in π-Dimers of Spiro-biphenalenyl-Based Radicals, J. Am. Chem. Soc. 2015, 137, 12843.