Search Results - "Deumal, Mercè"

A Definition of the Magnetic Transition Temperature Using Valence Bond Theory by Jornet-Somoza, Joaquim, Deumal, Mercè, Borge, Juan, Robb, Michael A

“…Macroscopic magnetic properties are analyzed using Valence Bond theory. Commonly the critical temperature T C for magnetic systems is associated with a maximum…”
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The Magnetism of (5MAP)2CuBr4 [5MAP = 5-Methyl-2-aminopyridinium]: A Quasi-2D or a 3D Magnetic System? by Jornet-Somoza, Joaquim, Deumal, Mercè, Landee, Christopher P, Turnbull, Mark M, Novoa, Juan J

“…In order to determine if its magnetic topology is actually two- or three-dimensional (2D or 3D), the mechanism of the magnetic interaction in (5MAP)2CuBr4, a…”
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Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain by Alcón, Isaac, Santiago, Raúl, Ribas-Arino, Jordi, Deumal, Mercè, Moreira, Ibério de P. R., Bromley, Stefan T.

“…Controlling the electronic states of molecules is a fundamental challenge for future sub-nanoscale device technologies. π-conjugated bi-radicals are very…”
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Revisiting the Role of Hydrogen Bonding in the Strong Dimer Superexchange of a 2D Copper(II) Halide Honeycomb-Like Lattice: Structural and Magnetic Study by Monroe, Jeffrey C, Carvajal, M. Angels, Deumal, Mercè, Landee, Christopher P, Rademeyer, Melanie, Turnbull, Mark M

“…The title compound H2L­(CuCl3H2O)Cl (H2L = 1-(4′-pyridinium)­pyridin-4-ol-ium), 1) was synthesized and investigated structurally and magnetically as well as…”
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Enhancing Intramolecular Ferromagnetic Coupling in Tetrathiafulvalene–Nitronyl Nitroxide‐Based Compounds through Spin Polarization Mechanism by Franquesa‐Viñas, Pau, Ribas‐Ariño, Jordi, Santiago, Raul, Deumal, Mercè

“…Spin‐polarized donor radicals based on tetrathiafulvalene (TTF) derivatives and nitronyl nitroxide (NN) radicals in which one‐electron oxidation involves the…”
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Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material by Francese, Tommaso, Mota, Fernando, Deumal, Mercè, Novoa, Juan J, Havenith, Remco W. A, Broer, Ria, Ribas-Arino, Jordi

“…The spin transitions undergone by several molecular crystals of dithiazolyl (DTA) radicals make this type of radical promising candidates for future sensors…”
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Temperature-Dependent Antiferromagnetic Exchange along 1D Linear Regular Chains of the Phthalonitrile Blatter Radical by Chrysochos, Nicolas, Constantinides, Christos P., Leitus, Gregory M., Kourtellaris, Andreas, Lawson, Daniel B., Deumal, Mercè, Ribas-Ariño, Jordi, Carvajal, Maria Àngels, Zissimou, Georgia A., Nicolaides, Constantinos, Trypiniotis, Theodossis, Koutentis, Panayiotis A.

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The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials by Vela, Sergi, Mota, Fernando, Deumal, Mercè, Suizu, Rie, Shuku, Yoshiaki, Mizuno, Asato, Awaga, Kunio, Shiga, Motoyuki, Novoa, Juan J, Ribas-Arino, Jordi

“…The neutral radical 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) is a prototype of molecule-based bistable materials. TTTA crystals undergo a first-order phase…”
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Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal by Clarke, Caroline S, Jornet-Somoza, Joaquim, Mota, Fernando, Novoa, Juan J, Deumal, Mercè

“…The magnetic bistability present in some molecule-based magnets is investigated theoretically at the microscopic level using the purely organic system TTTA…”
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Dynamical effects on the magnetic properties of dithiazolyl bistable materials by Vela, Sergi, Deumal, Mercè, Shiga, Motoyuki, Novoa, Juan J, Ribas-Arino, Jordi

“…The magnetic properties of molecule-based magnets are commonly rationalized by considering only a single nuclear configuration of the system under study…”
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Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)2](ClO4)2 by Vela, Sergi, Jornet-Somoza, Joaquim, Turnbull, Mark M, Feyerherm, Ralf, Novoa, Juan J, Deumal, Mercè

“…A complete first-principles bottom-up computational study of the magnetic properties of [Cu(pz)2](ClO4)2 is presented. A remarkable agreement is observed in…”
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2D Hexagonal Covalent Organic Radical Frameworks as Tunable Correlated Electron Systems by Santiago, Raul, Alcón, Isaac, Ribas‐Arino, Jordi, Deumal, Mercè, P. R. Moreira, Ibério, Bromley, Stefan T.

“…Quantum materials hold huge technological promise but challenge the fundamental understanding of complex electronic interactions in solids. The Mott…”
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Assessing Cu2L2X4 dimeric moieties as ferromagnetic building blocks in double halide-bridged polymers (X = Cl−, Br− and L = benzamide). An experimental and computational study by Coetzee, Stefan, Turnbull, Mark M., Landee, Christopher P., Novoa, Juan J., Deumal, Mercè, Vela, Sergi, Rademeyer, Melanie

“…Stacked Cu2L2X4 dimers, with L = benzamide and X = Cl−, Br−, were synthesized, structurally and magnetically characterized and computationally rationalized,…”
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Unlocking the predictive power of quantum-inspired representations for intermolecular properties in machine learning by Santiago, Raul, Vela, Sergi, Deumal, Mercè, Ribas-Arino, Jordi

“…The quest for accurate and efficient Machine Learning (ML) models to predict complex molecular properties has driven the development of new quantum-inspired…”
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Tracing the Sources of the Different Magnetic Behavior in the Two Phases of the Bistable (BDTA)2[Co(mnt)2] Compound by Vela, Sergi, Deumal, Mercè, Ribas-Arino, Jordi, Novoa, Juan J

“…A complete computational study of the magnetic properties of the two known phases of the bistable (BDTA)2[Co(mnt)2] compound is presented. The origin of their…”
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Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex:  Bis(2,3-dimethylpyridinium) Tetrabromocuprate by Shapiro, Alexander, Landee, Christopher P, Turnbull, Mark M, Jornet, Joaquim, Deumal, Mercè, Novoa, Juan J, Robb, Michael A, Lewis, William

“…The complex (2,3-dmpyH)2CuBr4 has been synthesized and its crystal packing determined by single-crystal X-ray diffraction (2,3-dmpyH = 2,3-dimethylpyridinium)…”
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Elucidating the 2D Magnetic Topology of the 'Metal-Radical' TTTA⋅Cu(hfac)2 System by Vela, Sergi, Sopena, Arturo, Ribas-Arino, Jordi, Novoa, Juan J., Deumal, Mercè

“…The TTTA⋅Cu(hfac)2 polymer (1; in which TTTA=1,3,5‐trithia‐2,4,6‐triazapentalenyl, and hfac=(1,1,1,5,5,5)‐hexafluoroacetylacetonate) is one of the most…”
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Elucidating the 2D Magnetic Topology of the 'Metal-Radical' TTTACu(hfac)2 System by Vela, Sergi, Sopena, Arturo, Ribas-Arino, Jordi, Novoa, Juan J, Deumal, Mercè

“…The TTTACu(hfac)2 polymer (1; in which TTTA=1,3,5-trithia-2,4,6-triazapentalenyl, and hfac=(1,1,1,5,5,5)-hexafluoroacetylacetonate) is one of the most…”
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On the Validity of the McConnell-I Model of Ferromagnetic Interactions:  The [2.2]Paracyclophane Example by Deumal, Mercè, Novoa, Juan J, Bearpark, Michael J, Celani, Paolo, Olivucci, Massimo, Robb, Michael A

“…A formal comparison between a rigorous implementation of a Heisenberg Hamiltonian model in a VB space with the McConnell-I model shows that the validity of the…”
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Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X2 and Cu(2,3-dimethylpyrazine)X2 (X = Cl, Br) by Jornet-Somoza, Joaquim, Codina-Castillo, Núria, Deumal, Mercè, Mota, Fernando, Novoa, Juan J, Butcher, Robert T, Turnbull, Mark M, Keith, Brian, Landee, Christopher P, Wikaira, Jan L

“…The synthesis, structure, and magnetic behavior of the complexes Cu(qnx)Br2 (1), Cu(2,3-dmpz)Br2 (2), Cu(qnx)Cl2 (3), and Cu(2,3-dmpz)Cl2 (4) (qnx =…”
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