Publications 2015

Theoretical study of the free energy surface and kinetics of the hepatitis C virus NS3/NS4A serine protease reaction with the NS5A/5B substrate. Does the generally accepted tetrahedral intermediate exist?

J. A. Martínez-González, M. González, L. Masgrau, R. Martínez
ACS Catal. 5 (2015) 246.

A single glycosidase harnesses different pyranoside ring transition state conformations for hydrolysis of mannosides and glucosides.

A. Tankrathok, J. Iglesias-Fernández, R. J. Williams, S. Pengthaisong, S. Baiya, Z. Hakki, R. C. Robinson, M. Hrmova, C. Rovira, S. J. Williams, J. R. Ketudat Cairns. ACS Catal. 5 (2015) 6041.

Structural Analysis of the Coordination of Dinitrogen to Transition Metal Complexes

B. Peigné, G. Aullón.
Acta Cryst., Sect. B 71 (2015) 369.

Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 

D. H. Galván, R. Núñez-González, R. Rangel, P. Alemany, A. Posada-Amarillas
Adv. Cond. Matter Phys. (2015), 120294.

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.

Evidence for a boat conformation at the transition state of GH76 α-1,6-mannanases; key enzymes in bacterial and fungal mannoprotein metabolism.A. J. Thompson, G. Speciale, J. Iglesias-Fernández, Z. Hakki, T. Belz, A. Cartmell, R. J. Spears, E. Chandler, J. Stepper, H. J. Gilbert, C. Rovira, S. J. Williams, G. J. Davies.
Angew. Chem. Int. Ed. 54 (2015) 5378.

Ruthenium-catalyzed O- to S-alkyl migration: A pseudoreversible Barton-McCombie pathway.

W. Mahy, P. Plucinski, J. Jover, C. G. Frost.
Angew. Chem. Int. Ed. 54 (2015) 10944.

Force-induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution.

P. Dopieralski, J. Ribas-Arino, P. Anjukandi, M. Krupicka, D. Marx.
Angew. Chem. Int. Ed. Accepted. DOI: 10.1002/anie.201508005

Dust in brown dwarfs and extra-solar planets. IV. Assessing TiO₂ and SiO nucleation for cloud formation modelling

G. Lee, Ch. Helling, H. Giles, S. T. Bromley
Astronomy & Astrophysics 575, (2015) A11.

Transition Metal Adatoms on Graphene: A Systematic Density Functional Study.

M. Manadé, F. Viñes, F. Illas.
Carbon 95 (2015) 525.

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

A. Ruiz-Puigdollers, G. Alonso, P. Gamallo
Carbon96 (2016) 879.

Role of Structural Symmetry Breaking in the Structurally Induced Robust Superlubricity of Graphene and h-BN Homo- and Hetero-Junctions.

N. Ansari, F. Nazari, F. Illas
Carbon96 (2016) 911.

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 & Biology22 (2015) 31

Electronic-Structure-Based Material Descriptors: (In)Dependence on Self-Interaction and Hartree-Fock Exchange.

A. Notario-Estévez, S.M. Kozlov, F. Viñes, F. Illas.
Chem. Commun.51 (2015) 5602.

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.

Modulation of single-molecule magnet behaviour via photochemical 2+2 cycloaddition.

L.-F. Wang, J.-Z. Qiu, J.-L. Liu, Y.-C. Chen, J.-H. Jia, J. Jover, E. Ruiz, M.-L.
Tong Chem. Commun.51 (2015) 15358.

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.

Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease.

J. A. Martínez-González, A. Rodríguez, M. P. Puyuelo, M. González, R. Martínez
Chem. Phys. Lett. 619 (2015) 97.

Experimental and Computational Studies of the Molybdenum-Flanking Arene Interaction in Quadruply Bonded Dimolybdenum Complexes with Terphenyl Ligands.

M. Carrasco, I. Mendoza, E. Alvarez, C. Maya, R. Peloso, A. Rodríguez, A. Falceto, S. Alvarez, E. Carmona.
Chem. Eur. J. 21 (2015) 410.

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.

Amending the Anisotropy Barrier and Luminescence Behavior of Heterometallic Trinuclear Linear [MII- LnIII- MII] (LnIII = Gd, Tb, Dy; MII = Mg /Zn) Complexes by Change from Divalent Paramagnetic to Diamagnetic Metal Ions.

S. Das, K. S. Bejoymohandas, A. Dey, S. Biswas, M. L. P. Reddy, R. Morales, E. Ruiz, S. Titos-Padilla, E. Colacio, V. Chandrasekhar.
Chem. Eur. J. 21 (2015) 6449.

Negatively Charged Metallacarborane Redox Couples with Both Members Stable to Air.

M. Lupu, A. Zaulet, F. Teixidor, E. Ruiz, C. Viñas.
Chem. Eur. J. 21 (2015) 6888.

A New Conformation With an Extraordinarily Long, 3.04 angstrom Two-Electron, Six- Center Bond Observed for the -[TCNE](2)(2-) Dimer in [NMe4](2)[TCNE](2) (TCNE=Tetracyanoethylene).

A.G. Graham, F. Mota, E. Shurdha, A.L. Rheingold, J.J. Novoa, J.S. Miller.
Chem. Eur. J. 21 (2015) 13240.

Exploring the stereodynamics and microscopic mechanism of the O(³P) + CH₄, CD₄ → OH + CH₃, OD + CD₃ combustion reactions.

R. Martínez, P. A. Enríquez, M. P. Puyuelo, M. González
Chem. Phys. 461 (2015) 98.

Study by crossed beams and ab initio techniques of an environmentally interesting process: gas-phase high energy collisions between N₂O(¹Σ⁺) and Li⁺(¹S₀).

J. de Andrés, J. M. Lucas, M. Albertí, J. M. Bofill, A. Aguilar.
Chem. Phys. 462 (2015) 104.

Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube.

M. Mondelo-Martell, F. Huarte-Larrañaga.
Chem. Phys. (2015) (DOI: 1 0.1016/j.chemphys.2015.07.029)

Exploring the Electronic Structure of an Organic Semiconductor Based on a Compactly Fused Electron Donor-Acceptor Molecule.

P. Alemany, E. Canadell, Y. Geng, J. Hauser, P. Macchi, K.Krämer, S. Decurtins, S.-X. Liu.
ChemPhysChem 16 (2015) 1361.

Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology.

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

New coordination features: a bridging pyridine and the forced shortest non-covalent distance between two CO32- species

V. Velasco, D. Aguilà, L. A. Barrios, I. Borilovic, O. Roubeau, J. Ribas-Arino, M. Fumanal, S.J. Teat, G. Aromi.
Chem. Sci. 6 (2015) 123.

The complete conformational free energy landscape of β-xylose reveals a two-fold catalytic itinerary for β-xylanases.

J. Iglesias-Fernández, L. Raich, A. Ardèvol, C. Rovira.
Chem. Sci. 6 (2015) 1167.

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.

What do we mean when we talk about bonds.

S. Alvarez.
Chemistry World 12 (2015) 36.

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.

The nature of the C-Br … Br-C intermolecular interactions found in molecular crystals: a general theoretical-database study.

M. Capdevila-Cortada, J.J. Novoa. CrystEngComm 17 (2015) 3354.

 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.

The origin of the antiferromagnetic behaviour of the charge-transfer compound (HMTTF)[Ni(mnt)(2)].

S. Vela, M. Fumanal, M. Deumal.
Dalton Trans. 44 (2015) 608.

A trinuclear Cu^II complex with functionalized s-heptazine N-ligands: molecular chemistry from a g-C₃N₄ fragment.

L. Maxwell, S. Gomez-Coca, T. Weyhermueller, D. Panyella, E. Ruiz.
Dalton Trans. 44 (2015) 15761.

 Neodymium 1D systems: targeting new sources for field-induced slow magnetization relaxation.

A. K. Jassal, N. Aliaga-Alcalde, M. Corbella, D. Aravena, E. Ruiz, G. Hundal.
Dalton Trans. 44 (2015) 15774.

Higher Fluorescence in Platinum(IV) Orthometallated Complexes of Perylene Imine Compared with their Platinum(II) or Palladium(II) Analogues.

J. E. Expósito, M. Alvarez-Paino, G. Aullón, J. A. Miguel, P. Espinet.
Dalton Trans. 44 (2015) 16164.

 A Combined Kinetico-mechanistic and Computational Study on the Competitive Formation of Seven- versus Five-membered Platinacycles; the Relevance of Spectator Halide Ligands.

G. Aullón, M. Crespo, M. Font-Bardía, J. Jover, M. Martínez, J. Pike.
Dalton Trans. 44 (2015) 17968.

Different topologies in three manganese-mu-azido 1D compounds: magnetic behavior and DFT-quantum Monte Carlo calculations.

F. A. Mautner, C. Berger, M. Scherzer, R. C. Fischer, L. Maxwell, E. Ruiz, R. Vicente
Dalton Trans. 44 (2015) 18632.

On the Mechanism of Phenolic Formylation Mediated by TiCl4 Complexes: Existence of Diradical Intermediates Induced by Valence Tautomerism.

C. Heras, I. Ramos-Tornillero, M. Caballero, M. Paradis-Bas, E. Nicolás, F. Albericio, I.D.R. Moreira, J.M. Bofill.
Eur. J. Org. Chem. 10 (2015) 2111.

Computational studies of glycoside, carboxylic ester, and thioester hydrolases mechanisms. A review.

C. Rovira, P. Reilly.
Ind. Eng. Chem. Res. 54 (2015) 10138.

 Electrocatalytic Proton Reduction by Dimeric Nickel Complex of a Sterically Demanding Pincer-type NS2 Aminobis(thiophenolate) Ligand.

A. Mondragón, M. Flores-Alamo, P. R. Martínez-Alanis, G. Aullón, V. M. Ugalde-Saldívar, I. Castillo.
Inorg. Chem. 54 (2015) 619.

Electronic Structure and Magnetic Properties of CuFeS₂.

S. Conejeros, P. Alemany, M. Llunell, I.D.R. Moreira, V. Sánchez, J. Llanos.
Inorg. Chem. 54 (2015) 4840.

Substituent Effects in N-(thioether)-Functionalized Bis(Diphenylphosphino)amine-type Ligands on the Coordination Sphere of Iron(II) Complexes: Structures, Magnetism and Bonding.

C. Fliedel, V. Rosa, A. Falceto, P. Rosa, S. Alvarez, P. Braunstein.
Inorg. Chem. 54 (2015) 6547.

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.

Cr-Cr Quintuple Bonding: Ligand Topology and Interplay Between Metal-Metal and Metal-Ligand Bonding.

A. Falceto, K. H. Theopold, S. Alvarez.
Inorg. Chem. 54 (2015) 10966. Open Access.

Embedding of the Saddle Point of Index two on the PES of the Ring Opening of Cyclobutene.

W. Quapp, J. M. Bofill.
Int. J. Quantum Chem. 115 (2015) 1635

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

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

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.

The molecular mechanism of the catalase-like activity of horseradish peroxidase.

P. Campomanes, U. Rothlisberger, M- Alfonso-Prieto, C. Rovira.
J. Am. Chem. Soc. 137 (2015) 11170.

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.

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 J. Catal. (2015) In press.

Effect of Hartree-Fock Exact Exchange on Intramolecular Magnetic Coupling Constants of Organic Diradicals.

D. Cho, K.C. Ko, Y. Ikabata, K. Wakayama, T. Yoshikawa, H. Nakai, J.Y. Lee.
J. Chem. Phys. 143 (2015) 024318.

5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational- translational coupling.

M. Mondelo-Martell, F. Huarte-Larrañaga.
J. Chem. Phys. 142 (2015) 084304.

Structure and Electronic Properties of Cu Nanoclusters on Mo₂C(001) and MoC(001) Surfaces.

S. Posada-Pérez, F. Viñes, J.A. Rodriguez, F. Illas.
J. Chem. Phys. 143 (2015) 114704.

Prediction of Core Level Binding Energies in Density Functional Theory: Rigorous Definition of Initial and Final State Contributions and Implications on the Physical Meaning of Kohn-Sham Energies.

N. Pueyo-Bellafont, P.S. Bagus, F. Illas.
J. Chem. Phys. 142 (2015) 214102.

Comment to: “Exploring the potential energy landscape of the Thomson problem via Newton homotopies” by D. Mehta et al., J. Chem. Phys. 142, 194113 (2015).

J. M. Bofill
J. Chem. Phys. (2015) (accepted).

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.

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

R. Costa, R. Valero, D.R. Mañeru, I.D.R. Moreira, F. Illas.
J. Chem. Theo. Comput. 11 (2015) 1006.

Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding.

M. Fumanal, M. Capdevila-Cortada, J. Ribas-Arino, J.J. Novoa
J. Chem. Theory Comput. 11 (2015) 2651.

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes.

D.R. Mañeru, R. Costa, M.G. Márquez, I.D.R. Moreira, F. Illas.
J. Chem. Theo. Comput. 11 (2015) 3650.

Evaluating Transition State Structures of vanadium-phosphatase protein complexes using shape analysis

I. Sánchez-Lombardo, S. Alvarez, C. C. McLauchlan, D. C. Crans. J. Inorg. Biochem. 147 4 (2015) 153-164, doi:10.1016/j.jinorgbio.2015.04.005

Some remarks on the Model of the Extended Gentlest Ascent Dynamics.

J. M. Bofill, W. Quapp, E. Bernuz.
J. Math. Chem. 53 (2015) 41.

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. A3 (2015) 8782.

Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems.

J. Cirera, E. Ruiz.
J. Mater. Chem. C, 3 (2015) 7954.

Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water

N. Faginas-Lago, A. Lombardi, M. Albertí, G. Grossi
Journal of Molecular Liquids204 (2015) 92.

From the (NH₃)_2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles

M. Albertí, A. Amat, Ll. Farrera, F. Pirani Journal of Molecular Liquids 212, (2015) 307.

Quantum dynamics study of the H₂ molecule confined in Single-Walled Carbon Nanotubes.

M. Mondelo-Martell, F. Huarte-Larrañaga.
Journal of Physics: Conference Series 635 (2015) 032057.

Born-Oppenheimer and Renner-Teller Quantum Dynamics of CH(X²Π) + D(²S) reactions on three CHD potential surfaces

P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo
J. Phys. Chem. A 119 (2015) 11254

Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order

S. Canton, X. Zhang, L. Lawson Daku, Y. Liu, J. Zhang, S. Alvarez.
J. Phys. Chem. C 119 (2015) 3322.

Energetic stability of adsorbed H in Pd and Pt nanoparticles in a more realistic environment.

S.M. Kozlov, H.A. Aleksandrov, K.M. Neyman.
J. Phys. Chem. C 119 (2015) 5180.

Theoretical Study of the Stoichiometric and Reduced Ce-Doped TiO2 Anatase (001) Surfaces.

A.R. Albuquerque, A. Bruix, J.R. Sambrano, F. Illas.
J. Phys. Chem. C 119 (2015) 4805.

Ferromagnetic Graphene Nanoribbons: Edge Termination with Organic Radicals.

D. Cho, K.C. Ko, H. Park, J.Y. Lee.
J. Phys. Chem. C 119 (2015) 10109.

O2 dissociation on M@Pt core-shell particles for 3d, 4d and 5d transition metals.

P.C. Jennings, H.A. Aleksandrov, K.M. Neyman, R.L. Johnston.
J. Phys. Chem. C. 119 (2015) 11031.

 Synthesis and Characterization of Blue Faceted Anatase Nanoparticles through Extensive Fluorine Lattice Doping.

D.G. Calatayud, T. Jardiel, M. Peiteado, F. Illas, E. Giamello, F.J. Palomares, D. Fernández-Hevia, A.C. Caballero.
J. Phys. Chem. C 119 (2015) 21243.

 Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Prophine.

G. Albareda, J.M. Bofill, I. Tavernelli, F. Huarte-Larrañaga, F. Illas, A. Rubio.
J. Phys. Chem. Lett. 6 (2015) 1529.

How does the water solvent and glutathione ligands affect the structure and the electronic properties of Au₂₅(SR)₁₈-?.

V. Rojas-Cervellera, C. Rovira, J. Akola.
J. Phys. Chem. Lett. 6 (2015) 3859.

The role of hydrogen bonds in the stabilization of silver-mediated cytosine tetramers.

L. A. Espinosa Leal, A. Karpenko, S. Swasey, E. G. Gwinn, V. Rojas-Cervellera, C. Rovira, O. Lopez-Acevedo. J. Phys. Chem. Lett. 6 (2015) 4061.

Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism.

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

Ion-Water Cluster Molecular Dynamics Using a Semiempirical Intermolecular Potential

N. Faginas-Lago, M. Albertí, A. Laganà, A. Lombardi
Lecture Notes on Computer Science 9156 (2015) 355.

Formylation of Electron-Rich Aromatic Rings Mediated by Dichloromethyl Methyl Ether and TiCl₄: Scope and Limitations.

I. Ramos-Tornillero, M. Paradis-Bas, I.D.R. Moreira, J.M. Bofill, E. Nicolás, F. Albericio. Molecules 20 (2015) 5409.

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.

Reduced ceria nanofilms from structure prediction

S. M. Kozlov, I. Demiroglu, K. M. Neyman, S. T. Bromley
Nanoscale 7 (2015) 4361.

 Reply to “Entropic factors also contribute to the high melting points of polyhedral alkanes”.

S. Shaik, S. Alvarez.
Nature Chem. 7 (2015) 87.

Dynamic interplay between catalytic and lectin domains of GalNAc- transferases modulates protein O-glycosylation.

E. Lira-Navarrete, M. de las Rivas, I. Compañón, M. C. Pallarés, Y. Kong, J. Iglesias- Fernández, G. J. L. Bernardes, J. M. Peregrina, C. Rovira, P. Bernadó, P. Bruscolini, H. Clausen, A. Lostao, F. Corzana, R. Hurtado-Guerrero. Nat. Commun. 6 (2015) 6937.

Privateer: a software for conformational validation of cyclic carbohydrate structures.

J. Agirre, J. Iglesias-Fernández, C. Rovira, G. J. Davies, K. Wilson, K. Cowtan.
Nat. Struct. Mol. Biol. 22 (2015) 833.

 Macromolecular Crowding upon in-vivo-Like Enzyme-Kinetics: Effect of Enzyme-Obstacle Size Ratio.

C. Balcells, I. Pastor, L. Pitulice, C. Hernández, M. Via, J.L. Garcés, S. Madurga, E. Vilaseca, A. Isvoran, M. Cascante, F. Mas.
New Front. Chem. 24 (2015) 3.

Assembling Nonplanar Polyaromatic Units by Click Chemistry. Study of Multicorannulene Systems as Host for Fullerenes.

C. M. Alvarez, G. Aullón, H. Barbero, L. A. García-Escudero, C. Martínez-Pérez, J. M. Martín-Alvarez, D. Miguel.
Org. Lett. 17 (2015) 2578.

Metal-charge density wave coexistence in TTF[Ni(dmit)₂]₂.

W. Kaddour, P. Auban-Senzier, H. Raffy, M. Monteverde, J.-P. Pouget, C.R.Pasquier, P. Alemany, E. Canadell, L. Valade.
Physica B 460 (2015) 147.

Reactivity of the Free and (5,5)-Carbon Nanotube-Supported AuPt Bimetallic Clusters towards O₂ Activation: A Theoretical Study.

F. Shojael, M. Mousavi, F. Nazari, F. Illas.
Phys. Chem. Chem. Phys. 17 (2015) 3659.

Validation of Koopmans’ Theorem for Density Functional Theory Binding Energies.

N. Pueyo-Bellafont, F. Illas, P.S. Bagus.
Phys. Chem. Chem. Phys. 17 (2015) 4015.

A Molecular View of Cisplatin’s Mode of Action: Interplay with DNA Bases and Acquired Resistance.

M.P.M. Marques, D. Gianolio, G. Cibin, J. Tomkinson, S.F. Parker, R. Valero, R.P. Lopes, L.A.E.B. de Carvalho.
Phys. Chem. Chem. Phys. 17 (2015) 5155.

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

I. 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.

Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclusters

I. Oueslati B. Kerkeni, S. T. Bromley
Phys. Chem. Chem. Phys. 17 (2015) 8951.

Theoretical Study of Electronic and Tribological Properties of H-BNC2/graphene, h- BNC2/h-BN and h-BNC2/h-BNC2 Bilayers.

N. Ansari, F. Nazari, F. Illas.
Phys. Chem. Chem. Phys. 17 (2015) 12908.

Structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling.

H.A. Aleksandrov, K.M. Neyman, G.N. Vayssilov.
Phys. Chem. Chem. Phys. 17 (2015) 14551.

Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.

S. Vela, M. Fumanal, J. Ribas-Arino, V. Robert
Phys. Chem. Chem. Phys. 17 (2015) 16306.

Donor-anion interactions at the charge localization and charge ordering transitions of (TMTTF)₂AsF₆ probed by NEXAFS

K. Medjanik, A. Chernenkaya, S. A. Nepijko, G. Öhrwall, P. Foury-Leylekian, P. Alemany, E. Canadell, G. Schönhense, J.-P. Pouget.
Phys. Chem. Chem. Phys. 17 (2015) 19202.

Adsorption Properties of Trifluoroacetic on Anatase (101) and (001) Surfaces: A Density Functional Theory Study.

O. Lamiel-Garcia, D. Fernández-Hevia, A.C. Caballero, F. Illas.
Phys. Chem. Chem. Phys. 17 (2015) 23627.

Born-Oppenheimer and Renner-Teller coupled-channel quantum reaction Dynamics of O(³P) + H_2⁺(X₂SΣ_g⁺) collisions

P. Gamallo, P. Defazio, M. González, C. Petrongolo, M. Paniagua
Phys. Chem. Chem. Phys. 17(2015) 23392

Revealing chemical ordering in Pt-Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy.

G. Kovács, S.M. Kozlov, I. Matolínová, M. Vorokhta, V. Matolín, K.M. Neyman.
Phys. Chem. Chem. Phys. 17 (2015) 28298.

Quantum interferences in the photodissociation of Cl₂(B) in superfluid helium nanodroplets (⁴He)_N.

A.Vilà, M. González, R. Mayol
Phys. Chem. Chem. Phys. 17 (2015) 32241.

Quantum dynamics of the pick up process of atoms by superfluid helium nanodroplets. The Ne + (⁴He)₁₀₀₀ system.

A. Vilà, M. González, R. Mayol
Phys. Chem. Chem. Phys. in press (DOI: 10.1039/C5CP04176G).

Relaxation dynamics of helium nanodroplets after photodissociation of a dopant homonuclear diatomic molecule. The case of Cl₂@(⁴He)_N.

A. Vilà, M. González, R. Mayol
Phys. Chem. Chem. Phys. in press (DOI: 10.1039/C5CP02679B).

Equilibrium microphase separation in the two-leaflet model of lipid membranes.

R. Reigada, A. S. Mikhailov.
Phys. Rev. E (accepted).

 Nanomechanics of Bidentate Thiolate Ligands on Gold Surfaces

M. E. Zoloff-Michoff, J. Ribas-Arino, D. Marx Phys. Rev. Lett. 114 (2015) 075501.

Nickel(II) Complexes having Different Configurations controlled by N,N,O-donor Schiff- base Ligands in Presence of Isothiocyanate as Co-ligand: Synthesis, Structures, Comparative Biological Activity and DFT Study.

J. Adhikary, P. Kundu, S. Dasgupta, S. Mukherjee, S. Chattopadhyay, G. Aullón, D. Das.
Polyhedron 101 (2015) 93.

Binding of azole drugs to heme: A combined MS/MS and computational approach.

A. De Petris, M. E. Crestoni, A. Pirolli, C. Rovira, J. Iglesias-Fernández, B. Chiavarino, R. Ragno, S. Fornarini. Polyhedron 90 (2015) 245.

 Methane Capture at Room Temperature: Adsorption on Cubic delta-MoC and Orthorhombic beta-Mo₂C Molybdenum Carbide (001) Surfaces.

S. Posada-Pérez, J.R.D.S. Politi, F. Viñes, F. Illas. RSC Adv. 5 (2015) 33737.

Structural control over spin localization in triarylmethyls

I. Alcon, S. T. Bromley RSC Adv. 5 (2015) 98593.

Intriguing Electrostatic Potential of CO: Negative Bond-Ends and Positive Bond- Cylindrical Surface.

H. Kim, V.D. Doan, W.J. Cho, R. Valero, Z. Aliakbar Tehrani, J.M.L. Jenica, K.S. Kim.
Sci. Rep. 5 (2015) 16307.

 Design of a Structural Database for Homoleptic Transition Metal Complexes

J. Fernández-Valparís, S. Alvarez.
Struct. Chem. 26 (2015) 1715.

Surfaces are Different: A Perspective on Structural, Energetic, and Electronic Properties of (001) Surfaces of Alkaline Earth Metal Oxides as Calculated with Hybrid Density Functional Theory.

Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol. Surf. Sci. 642 (2015) 66.

Exploring the Activity of a Novel Au/TiC(001) Model Catalyst towards CO and CO₂ Hydrogenation.

G.G. Asara, J.M Ricart, J.A. Rodriguez, F. Illas.
Surf. Sci. 640 (2015) 141.

On the Hydrogen Adsorption and Dissociation on Cu Surfaces and Nanorows.

L. Álvarez-Falcón, F. Viñes, A. Notario-Estévez, F. Illas.
Surf. Sci. (2015) Accepted.

One-pot synthesis of 4-aminated pyrrolo[2,3-d]pyrimidines from alkynylpyrimidines under metal-catalyst-free conditions.

V. Prieur, N. Heindler J. Rubio-Martínez ,G. Guillaumet, M. Dolors Pujol.
Tetrahedron 71 (2015) 1207.

Triplet-Singlet Gap in Structurally Flexible Organic Diradicals.

D.R. Mañeru, I.P.R. Moreira, F. Illas.
Theor. Chem. Acc. 134 (2015) 18.

A molecular dynamics study of the evolution from the fromation of the C₆H₆-(H₂O)n small aggregates to the C₆H₆ solvation

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

The Variational Nature of the Gentlest Ascent Dynamics and the Relation of a Variational Minimum of a Curve and the Minimum Energy Path.

J. M. Bofill, W. Quapp.
Theor. Chem. Acc. (2015) (accepted).

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO₂ and H₂.

S. Posada-Pérez, F. Viñes, J.A. Rodriguez, F. Illas.
Top. Catal. 58 (2015) 159.BOOK CHAPTERS AND PROCEEDINGS

QM/MM calculations on selectivity in homogeneous catalysis

J. Jover, F. Maseras.
Structure and Bonding, in press (2015), doi: 10.1007/430_2015_188

Comparison of the Cr-Cr quadruple and quintuple bonding mechanisms

A. Falceto, S. Alvarez. Structure and Bonding, in press (2015), doi: 10.1007/430_2015_191

Ab Initio Wavefunction Approaches to Spin States

C. Sousa, C. de Graaf. Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (Wiley)