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Computational materials science

In this research area we employ computational methods, ranging from high-level quantum chemistry and ab initio molecular dynamics to classical simulation methods, to investigate the bulk, surface and nanoscale properties of a broad class of solid materials, such as complex inorganic compounds, molecular crystals and heterogeneous catalysts.


The most relevant highlights in this topic are:


Transition metal carbides as novel materials for CO

C. Kunkel, F. Viñes, F. Illas.
Energy Environ. Sci
., 9 (2016) 141.

From widely accepted concepts in coordination chemistry to inverted ligand fields

R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, T. Zeng, G. Manca.

Chem. Rev., 116 (2016) 8173.

First-principles study of structural, elastic and electronic properties of α-, β- and γ -graphyne

A. Ruiz-Puigdollers, P. Gamallo.

Carbon 96 (2016) 879.

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.

Under what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation

S. T. Bromley, J. C. Gómez Martín, J. M. C. Plane.

Phys. Chem. Chem. Phys., 18 (2016) 26913.

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

D.G. Branzea, F. Pop, P. Auban-Senzier, R. Cleŕac, P.Alemany, E. Canadell, N. Avarvari.

J. Am. Chem. Soc., 138 (2016) 6838.

Counting electrons on supported nanoparticles

Y. Lykhach, S. M. Kozlov, T. Skála, A. Tovt, V. Stetsovych, N. Tsud, F. Dvořák, V. Johánek, A. Neitzel, J. Mysliveček, S. Fabris, V. Matolín, K. M. Neyman, J. Libuda.

Nature Materials 15 (2016) 284.



Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology

S. Alvarez.
Chem. Rev., published ASAP (2015). Doi: 10.1021/acs.chemrev.5b00537

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.

Spin Adapted Versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes

R. Costa, R. Valero, D. Reta-Mañeru, I. de P.R. Moreira, F. Illas.

J. Chem. Theo. Comput. 11 (2015) 1006.

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.

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.

Links between the crystal and electronic structure in the new family of unconventional superconductors A2Cr3As3 (A = K, Rb, Cs)

P. Alemany, E. Canadell Inorg.

Chem. 54 (2015) 8029.


Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy

S. Gómez-Coca, A. Urtizbarea, E. Cremades, P. J. Alonso, A. Camón, E. Ruiz, F. Luis

Nature Commun., 5 (2014) 4300.

The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials

S. Vela, F. Mota, M. Deumal, R. Suizu, Y. Shuku, A. Mizuno, K. Awaga, M. Shiga, J. J. Novoa, J. Ribas-Arino

Nature Commun., 5 (2014) 4411.

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

J.A. Rodriguez, P.J. Ramirez, G.G. Asara, F. Viñes, J. Evans, P. Liu, J.M. Ricart, F. Illas

Angew. Chem. Int. Ed., 53 (2014) 11270.

Challenges in modelling the reaction chemistry of interstellar dust

S. T. Bromley, T. P. M. Goumans, E. Herbst, A. P. Jones and B. Slater

Phys. Chem. Chem. Phys. (Perspective), 74 (2014) 58.

How absorbed hydrogen affects catalytic activity of transition metals

H.A. Aleksandrov, S.M. Kozlov, S. Schauermann, G.N. Vayssilov, K.M. Neyman

Angew. Chem. Int. Ed., 53 (2014) 13371.

A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator

E. Lorbach, E. Maverick, A. Carreras, P. Alemany, G. Wu, M.A. Garcia-Garibay, G.C. Bazan

Phys. Chem. Chem. Phys., 16 (2014) 12980.


Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First Row Transition-Metal Complexes

S Gómez-Coca, E. Cremades, N. Aliaga-Alcaide, E. Ruiz

J. Am. Chem. Soc. 135 (2013), 7010-7018

Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]·+···[TTF]·+ Long, Multicenter Bonds at Room Temperature

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

J. Am. Chem. Soc. 135 (2013) 13814.

CO2 Hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC Catalytst: Production of CO, Methanol, and Methane.

J.A. Rodriguez, J. Evans, L. Feria, A.B. Vidal, P. Liu, K. Nakamura, F. Illas

J. Catal., 307 (2013) 162.

Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2’-bipyridine)3]2+

C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer, J. Tatchen, M. Etinski, C. M. Marian Chem. Eur. J. 19 (2013) 17541

Nanofilm versus Bulk Polymorphism in Wurtzite Materials

I. Demiroglu and S. T. Bromley

Phys. Rev. Lett., 110 (2013) 245501.

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms

S.M. Kozlov, H.A. Aleksandrov, J. Goniakowski, K.M. Neyman.

J. Chem. Phys., 139 (2013) 084701, 1-10



 Coherent transport through spin-croosover single molecules.

D. Aravena, E. Ruiz.
J. Am. Chem. Soc., 134, (2012) 777.

The Nature of the [TTF]·+··· [TTF]·+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room-Temperature Multicenter Long Bonds.

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

Chem. Eur. J., 18 (2012) 5335.

 A New type of Strong Metal-Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) catalysts.

A. Bruix, J. A. Rodriguez, P. J. Ramírez, S. D. Senanayake, J. Evans, J. B. Park, D. Stacchiola, P. Liu, J. Hrbek, F. Illas

J. Am. Chem. Soc., 134 (2012) 8968.

 Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation.

F. Goumans, S.T. Bromley.

Mon. Not. R. Astron. Soc., 420 (2012) 3344.

Formation of one-dimensional electronic states along the step edges of CeO2(111)

N. Nilius, S.M. Kozlov, J.-F. Jerratsch, M. Baron, X. Shao, F. Viñes, S. Shaikhutdinov, K.M. Neyman, H.-J. Freund.

ACS Nano, 6 (2012) 1126.

Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping

F. Caballero-Briones, A. Palacios-Padros, O. Calzadilla, I. de P. R. Moreira, F. Sanz,

J. Phys. Chem. C 116 (2012) 13524


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