Home | Highlights 2015

Highlights 2015

Research highlights 2015

Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

G. Albareda, J. M. Bofill, I. Tavernelli, F. Huarte-Larrañaga, F. Illas, A. Rubio.

J. Chem. Phys. Lett., 6 (2015) 1529.

5D quantum dynamics of the  Quantitative study of the rotational- translational coupling

 M. Mondelo-Martell, F. Huarte-Larrañaga.

J. Chem. Phys., 142 (2015) 084304.

Self-assembled trityl radical capsules – implications for dynamic nuclear polarization.

Marin-Montesinos, J. C. Paniagua, M. Vilaseca, A. Urtizberea, F. Luis, M. Feliz, F. Lin, S. Van Doorslaerg and M. Pons

Phys. Chem. Chem. Phys., 17 (2015) 5785.

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.

Absence of a Stable Secondary Structure Is Not a Limitation for Photoswitchable Inhibitors of βArrestin/ βAdaptin 2 ProteinProtein Interaction

A. Martín-Quirós, L. Nevola, K. Eckelt, S. Madurga, P. Gorostiza, E. Giralt.

Chemistry & Biology, 22 (2015) 31.

Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

L. Coronel, JM, Granadino-Roldán, M. Pinto, MS. Tomas, MD. Pujol, J. Rubio-Martinez.

Current Computer-Aided Drug Design. 11 (2015) 124.

Reaction mechanisms in carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM dynamic simulations

A. Ardèvol, C. Rovira
J. Am. Chem. Soc., 137 (2015) 7528 (Perspective). Editor’s choice & JACS Spotlight.

Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism

R. Reigada, F. Sagués.
J. R. Soc. Interface, 12 (2015) 20150197.

Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations

H.Prats, L. Álvarez, F. Illas, R.Sayós

Journal of Catalysis (2015) (In press)

Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces.

A. Iglesias-Juez, F. Viñes, O. Lamiel-Garcia, M. Fernández-García, F. Illas.

J. Mater. Chem. A 3 (2015) 8782.

Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N.

A. Vilà, M. González, R. Mayol.
J. Chem. Theory Comput., 11 (2015) 899.

A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation

M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani and A. Aguilar.
Theor. Chem. Acc., 134 (2015) 61.