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Physical properties in materials and nanodevices

In this research area we employ computational methods in some cases with experimental contributions, ranging from high-level quantum chemistry and ab initio molecular dynamics to classical simulation methods, to investigate the bulk and nanoscale properties of a broad class of solid and molecular-based materials focusing mainly on magnetic, electron transport, nano devices and photochemical properties.


Some relevant publications in this topic are:


Redox-induced gating of the exchange interactions in a single organic diradical.
R. Gaudenzi, J. De Bruijckere, D. Reta, I. d. P. R. Moreira, C. Rovira, J. Veciana, H. S. J. Van der Zant, E. Burzurí.
ACS Nano 11 (2017) 5879-5883.


Effect of second-order spin-orbit coupling on the interaction between spin states in spincrossover systems.
C. Sousa, A. Domingo, C. de Graaf.
Chem. Eur. J., 23 (2017) 1-8.


Bistability in organic magnetic materials: a comparative study of the key differences between hysteretic and non-hysteretic spin transitions in dithiazolyl radicals.
S. Vela, M. B. Reardon, C. E. Jakobsche, M. M. Turnbull, J. Ribas-Ariño, J. J. Novoa.
Chem. Eur. J., 23 (2017) 3479-3489.


Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material.
M. Fumanal, J. J. Novoa, J. Ribas-Ariño
Chem. Eur. J., 23 (2017) 7772-7784.


Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.
I. Alcón, D. Reta, I. d. P. R. Moreira, S. T. Bromley.
Chem. Sci., 8 (2017) 1027-1039.


The photophysics of naphthalene dimers controlled by sulfur bridge oxidation.
C. Climent, M. Barbatti, M. O. Wolf, C. J. Bardeen, D. Casanova.
Chem. Sci., 8 (2017) 4941-4950.


Metal-controlled magnetoresistance at room temperature in single-molecule devices.
A. C. Aragonès, D. Aravena, F. J. Valverde-Muñoz, J. A. Real, F. Sanz, I. Díez-Pérez, E. Ruiz.
J. Am. Chem. Soc., 139 (2017) 5768-5778.


Six states switching of redox-active molecular tweezers by three orthogonal stimuli.
B. Doistau, L. Benda, J. L. Cantin, L.-M. Chamoreau, E. Ruiz, V. Marvaud, B. Hasenkopf, G. Vives.
J. Am. Chem. Soc., 139 (2017) 9213-9220.


Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.
I. Alcón, F. Viñes, I. d. P. R. Moreira, S. T. Bromley.
Nat. Commun., 8 (2017) 1957-1965.


Computational materials: open data settled in materials theory.
C. Draxl, M. Scheffler, F. Illas.
Nature 548 (2017) 523.



Sequential electron transport and vibrational excitations in an organic molecule coupled to few-layer graphene electrodes.
E. Burzuri, J. O. Island, R. Diaz-Torres, A. Fursina, A. Gonzalez-Campo, O. Roubeau, S. J. Teat, N. Aliaga-Alcalde, E. Ruiz, H. S. J. van der Zant.

ACS Nano 6 (2016) 2521.


Tuning crystal ordering, electronic structure, and morphology in organic semiconductors: tetrathiafulvalenes as a model case.
R. Pfattner, S. T. Bromley, C. Rovira, M. Mas-Torrent.
Adv. Funct. Mat. 26 (2016) 2256.


Rational design of lanthanoid single-ion magnets: predictive power of the theoretical Models.

J. J. Baldovi, Y. Duan, R. Morales, A. Gaita-Ariño, E. Ruiz, E. Coronado.
Chem. Eur. J. 22 (2016) 13532.


Formation of long, multicenter π-[TCNE]22- dimers in solution: solvation and stability assessed through molecular dynamics simulations.
M. Capdevila-Cortada, J. Ribas-Ariño, A. Chaumont, G. Wipff, J.J. Novoa.
Chem. Eur. J. 22 (2016) 17037.


Multiscale study of mononuclear Co-II SMMs based on curcuminoid ligands.
R. Diaz-Torres, M. Menelaou, O. Roubeau, A. Sorrenti, G. Brandariz-de-Pedro, E. C. Sanudo, S. J. Teat, J. Fraxedas, E. Ruiz, N. Aliaga-Alcalde.
Chem. Sci. 7 (2016) 2793.


A low spin manganese(IV) nitride single molecule magnet.
M. Ding, G. E. Cutsail Iii, D. Aravena, M. Amoza, M. Rouzieres, P. Dechambenoit, Y. Losovyj, M. Pink, E. Ruiz, R. Clérac, J. M. Smith.
Chem. Sci. 7 (2016) 6132.


Helical folding-induced stabilization of ferromagnetic polyradicals based on triarylmethyl radical derivatives.

D. Reta, I. de P. R. Moreira, F. Illas.
J. Am. Chem Soc. 138 (2016) 5271.


Molecular mechanisms of spin crossover in the {Fe(pz)[Pt(CN)4]} metal-organic framework upon water adsorption.
C. H. Pham, J. Cirera, F. Paesani.
J. Am. Chem. Soc. 138 (2016) 6123.

Localization versus delocalization in chiral single component conductors of gold bis(dithiolene) complexes.

D.G. Branzea, F. Pop, P. Auban-Senzier, R. Clérac, P. Alemany, E. Canadell, N. Avarvari.
J. Am. Chem. Soc. 138 (2016) 6838.


Relaxation dynamics of identical trigonal bipyramidal cobalt molecules with different local symmetries and packing arrangements: magnetostructural correlations and ab initio calculations.
T. J. Woods, M. F. Ballesteros-Rivas, S. Gomez-Coca, E. Ruiz, K. R. Dunbar.

J. Am. Chem. Soc. 138 (2016) 16407.


Large conductance switching in a single-molecule device through room temperature spin- dependent transport.

A. C. Aragones, D. Aravena, J. I. Cerda, Z. Acis-Castillo, H. Li, J. A. Real, F. Sanz, J. Hihath, E. Ruiz, I. Diez-Perez
Nano Lett. 16 (2016) 218.


Exchange coupling inversion in a high-spin organic triradical molecule.
R. Gaudenzi, E. Burzuri, D. Reta, I. de P. R. Moreira, S. T. Bromley, C. Rovira, J. Veciana, H. S. J. van der Zant.
Nano Lett. 16 (2016) 2066.




Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case

R. Pfattner, S. T. Bromley, C. Rovira, and M. Mas-Torrent.

Adv. Funct. Mat. Accepted. DOI:10.1002/adfm.201502446.


First evidence of light- induced spin transition in molybdenum(IV).

N. Bridonneau, J. Long, J.-L. Cantin, J. von Bardeleben, S. Pillet, E.-E. Bendeif, D. Aravena, E. Ruiz, V. Marvaud.

Chem. Commun.51 (2015) 8229.


Increasing the effective energy barrier promoted by the change of a counteranion in a Zn- Dy-Zn SMM: slow relaxation via the second excited state.

I. Oyarzabal, J. Ruiz, E. Ruiz, D. Aravena, J. M. Seco, E. Colacio.

Chem. Commun. 51 (2015) 12353.


Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transition.

M. Fumanal, S. Vela, J.J. Novoa, J. Ribas-Arino

Chem. Commun. 51 (2015) 15776.


Orientational Preference of Long, Multicenter Bonds in Radical Anion Dimers: A Case Study of pi-[TCNB](2)(2-) and pi-[TCNP](2)(2-)

M. Capdevila-Cortada, J.S. Miller, J.J. Novoa.

Chem. Eur. J. 21 (2015) 6420.


Dynamical effects on the magnetic properties of dithiazolyl bistable materials.

S. Vela, M. Deumal, M. Shiga, J.J. Novoa, J. Ribas-Arino

Chem. Sci. 6 (2015) 2371.


How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations.

S.M. Kozlov, G. Kovács, R. Ferrando, K.M. Neyman.

Chem. Sci. 6 (2015) 3868.


Spin-state Behaviour of Iron(II)Dipyrazolylpyridine Complexes. New Insights from Crystallographic and Solution Measurements.

L. J. K. Cook, R. Mohammed, G. Sherborne, S. Alvarez, M. Halcrow.

Coord. Chem. Rev. 289-290 (2015) 2.


Large magnetic anisotropy in mononuclear metal complexes.

S. Gómez-Coca, D. Aravena, R. Morales, E. Ruiz.

Coord. Chem. Rev. 289-290 (2015) 379.


Discovery of the K-4 Structure Formed by a Triangular π Radial Anion.

A. Mizuno, Y. Shuku, P. Suizu, M.M. Matsushita, M. Tsuchiizu, D.R. Mañeru, F. Illas, V. Robert, K. Awaga.

J. Am. Chem. Soc. 137 (2015) 7612.


Unravelling the Key Driving Forces of the Spin Transition in π-Dimers of Spiro- biphenalenyl-Based Radicals

M. Fumanal, F. Mota, J.J. Novoa, J. Ribas-Arino

J. Am. Chem. Soc. 137 (2015) 12843.


Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break Junction

R. Frisenda, R. Gaudenzi, C. Franco, M. Mas-Torrent, C. Rovira, J. Veciana, I. Alcon, S. T. Bromley, E. Burzurí, H. S. J. van der Zant
Nano Letters 15 (2015) 310.


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