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Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets.On the importance of thermal effects and crystalline disorder in the magnetism of benzotriazinyl-derived organic radicals.Orientational preference of long, multicenter bonds in radical anion dimers: a case study of π-[TCNB]2 (2-) and π-[TCNP]2 (2.).S=1/2 one-dimensional random-exchange ferromagnetic zigzag ladder, which exhibits competing interactions in a critical regime.Design and preparation of co-crystals utilizing the R(4)(2)(8) hydrogen-bonding motif.Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalization.O-H...O interactions involving doubly charged anions: charge compression in carbonate-bicarbonate crystals.Chemical reduction of 2,4,6-tricyano-1,3,5-triazine and 1,3,5-tricyanobenzene. Formation of novel 4,4',6,6'-Tetracyano-2,2'-bitriazine and its radical anion.DFT computational study of the mechanism of allyl halides carbonylation catalyzed by nickel tetracarbonyl.Evidence for multicenter bonding in dianionic tetracyanoethylene dimers by Raman spectroscopy.Magneto-structural characterization of metallocene-bridged nitronyl nitroxide diradicals by X-Ray, magnetic measurements, solid-state NMR spectroscopy, and ab initio calculations.Towards a better understanding of magnetic interactions within m-phenylene alpha-nitronyl nitroxide and imino nitroxide based radicals, part III: Magnetic exchange in a series of triradicals and tetraradicals based on the phenyl acetylene and biphenImpact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials.Elucidating the 2D magnetic topology of the 'metal-radical' TTTA⋅Cu(hfac)2 system.Dividing the spoils: role of pyrazine ligands and perchlorate counterions in the magnetic properties of bis(pyrazine)diperchloratecopper(II), [Cu(pz)2](ClO4)2.Theoretical study of the electronic structure of [TCNQ]2(2-) (TCNQ = 7,7,8,8-tetracyano-p-quinodimethane) dimers and their intradimer, long, multicenter bond in solution and the solid state.Keys for the existence of stable dimers of bis-tetrathiafulvalene (bis-TTF)-functionalized molecular clips presenting [TTF](•+)···[TTF](•+) long, multicenter bonds at room temperature.Substituted m-phenylene bridges as strong ferromagnetic couplers for Cu(II)-bridge-Cu(II) magnetic interactions: new perspectives.Multistep π dimerization of tetrakis(n-decyl)heptathienoacene radical cations: a combined experimental and theoretical study.A first-principles analysis of the magnetism of CuII polynuclear coordination complexes: the case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4.2.5H2O.Origin of Bistability in the Butyl-Substituted Spirobiphenalenyl-Based Neutral Radical Material.Structure and properties of nitrogen-rich 1,4-dicyanotetrazine, C4N6: a comparative study with related tetracyano electron acceptors.Tunneling versus hopping in mixed-valence oligo-p-phenylenevinylene polychlorinated bis(triphenylmethyl) radical anions.Determination of the Spin Distribution in Nitronylnitroxides by Solid-State1H,2H, and13C NMR SpectroscopyAssessing the Performance of CASPT2 and DFT Methods for the Description of Long, Multicenter Bonding in Dimers between Radical IonsThe Origin of the Room-Temperature Stability of [TTF].+⋅⋅⋅[TTF].+Long, Multicenter Bonds Found in Functionalized π-[R-TTF]22+Dimers Included in the Cucurbit[8]uril CavityThe Nature of the [TTF].+⋅⋅⋅[TTF].+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room-Temperature Multicenter Long BondsSubstituent and counterion effects on the formation of π-dimer dications of end-capped heptathienoacenesStudy of the magnetic exchange within the cluster polymer [NaCu6(gly)8(ClO4)3(H2O)]n(ClO4)2nAb Initio Study of the Intermolecular Interactions in the Hofmann ClathratesFirst-principles study of the neutral molecular metalNi(tmdt)2A First-Principles Computation of the Low-Energy Polymorphic Forms of the Acetic Acid Crystal. A Test of the Atom−Atom Force Field PredictionsHydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional studyInteranionic ()O−H⋅⋅⋅O() Interactions: A Solid-State and Computational Study of the Ring and Chain MotifsStrength and Directionality of the S⋅⋅⋅S Intermolecular Interactions Present in TTF-Based Molecular Crystals. A Combined Statistical and Ab Initio StudyStrength and directionality of the C(sp3)H⋯S(sp3) interaction. An ab initio study using the H2S⋯CH4 model complexOn the usefulness of the counterpoise method on hydrogen-bonded complexes: a numerical test using near complete basis sets on H2O … HF, (H2O)2, (HF) 2 and CH4…H2OTheoretical study of the structure and vibrational spectra of the (H2O)2?HF and H2O?(HF)2 molecular complexesModelling the crystal structure of the 2-hydronitronylnitroxide radical (HNN): observed and computer-generated polymorphsGeneralized Stone-Wales transformation as the possible origin of ferromagnetism in polymeric C60: a density-functional theory study
P50
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P50
description
hulumtues
@sq
researcher
@en
ricercatore
@it
wetenschapper
@nl
հետազոտող
@hy
name
Juan J Novoa
@ast
Juan J Novoa
@en
Juan J Novoa
@es
Juan J Novoa
@nl
Juan J Novoa
@sl
type
label
Juan J Novoa
@ast
Juan J Novoa
@en
Juan J Novoa
@es
Juan J Novoa
@nl
Juan J Novoa
@sl
altLabel
Juan Novoa
@en
prefLabel
Juan J Novoa
@ast
Juan J Novoa
@en
Juan J Novoa
@es
Juan J Novoa
@nl
Juan J Novoa
@sl
P214
P244
P950
P1053
B-3525-2013
P106
P1580
P21
P213
0000 0001 1603 3171
P214
P244
nb2008004238
P31
P3829
P496
0000-0003-3577-1182
P735
P7859
lccn-nb2008004238