Research

iqtc12 cluster

Machine type   Supermicro Cluster Operating system Rocky Linux 8.8  Services  CPU Calculation cluster Structure 8 nodes Notes 64 bits processors Specifications: 8x Supermicro AS -2025HS-TNR CPU: 2x AMD EPYC GENOA 9554 64 core processor RAM: 1.5TB HD: 1x8TB SATA hard disk Network: 2 gigabit network card (calculation network) + 1 IPMI card (internal administration network) + […]

Screening and Biological Evaluation of Soluble Epoxide HydrolaseInhibitors: Assessing the Role of Hydrophobicity in thePharmacophore-Guided Search of Novel Hits

Assessing the suitability of pharmacophores built by using hydrophobic (Hyphar) descriptors derived from first-principles QM-continuum solvation methods as an alternative strategy for the virtual screening of chemical libraries and to gain insight into the structure-activity relationships in drug discovery. Our very own Javier Luque, along other researchers, is front page at the Journal of Chemical […]

Publications 2021

Theory-guided enhancement of CO2 reduction to ethanol on Ag-Cu tandem catalysts via particle-size effects. Iyengar P., Kolb M.J., Pankhurst J., Calle-Vallejo F., Buonsanti R. ACS Catal. 11 (2021) 13330-13336. Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions. López M., Morales-García A., Viñes F., Illas F. ACS […]

Assessing the activity of Ni clusters supported on TiC(001) toward CO2 and H2 dissociation.

P. Lozano-Reis, H. Prats, R. Sayós, J. A. Rodriguez, F. Illas. J. Phys. Chem. C 125 (2021) 12019-12027. Small Ni particles supported on TiC(001) were shown to display a very high activity for the catalytic hydrogenation of CO2 but the underlying chemistry is, to a large extent, unknown. Here, by means of periodic density functional […]

CO oxidation activity of Pt/CeO2 catalysts below 0°C: platinum loading effects.

A. I. Boronin, E. M. Slavinskaya, A. Figueroba, A. I. Stadnichenko, T. Y. Kardash, O. A. Stonkus, E. A. Fedorova, V. V. Muravev, V. A. Svetlichnyi, A. Bruix, K. M. Neyman. Appl. Catal. B: Environ., 286 (2021) 119931. Reducing the operating temperature of oxidation catalysts is important for designing energy efficient processes, extending catalyst lifetime, […]

Highlights 2021

Clean and Sustainable Energy CO oxidation activity of Pt/CeO2 catalysts below 0°C: platinum loading effects. A. I. Boronin, E. M. Slavinskaya, A. Figueroba, A. I. Stadnichenko, T. Y. Kardash, O. A. Stonkus, E. A. Fedorova, V. V. Muravev, V. A. Svetlichnyi, A. Bruix, K. M. Neyman.Appl. Catal. B: Environ., 286 (2021) 119931. Assessing the activity […]

Publications 2022

(1)         Aledavood, E.; Selmi, B.; Estarellas, C.; Masetti, M.; Luque, F. J., From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus. Frontiers in Molecular Biosciences 8, (2022),  796229 10.3389/fmolb.2021.796229. (2)         Allès, M.; Remesal, E. R.; Illas, F.; Morales-García, Á., Structural and Electronic Properties of […]

New Device to Control the Functionality of Graphene Based Materials

Nature Communications has highlighted an article led by Josep Puigmartí’s team, from the Chemistry Faculty and the Institute of Theoretical and Computational Chemistry (IQTC) of the University of Barcelona (UB), about a new device to control the functionality of graphene based materials. Graphene has multiple technologically relevant properties but, until now, the techniques to determine […]

The IDEADED-UB (IQTC) collaboration bears fruit

The high sensitivity of quantum systems to the slurp generated by their environment represents one of the major obstacles to the application of quantum computing to problems of practical interest. While a classical transistor can perform billions of operations per second for thousands of years without a single hardware error, the information contained in a […]

Molecular memory near room temperature in an iron polyanionic complex

In this paper, which is a collaboration between three research groups from international institutions, researchers found a polyanionic iron complex capable of showing memory effect even upon dilution. This is an unprecedented fact because although single molecules are the smallest processable units for information storage and sensing, molecular phenomena are typically limited to very low […]