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 […]

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 […]

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 […]

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, […]

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 […]

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 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 […]

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 […]

Machine type   Gigabyte Cluster Operating system Centos 7.2 Services  CPU Calculation cluster Structure 9 nodes +1 file server Notes 64 bits processors Specifications:  9x Gigabyte R182-340-00 CPU: 2x Intel Xeon Plantium 8362 32 core processor @ 2.80GHz RAM: 1TBHD: 1x2TB SATA hard diskNetwork: 2 gigabit network card (calculation network) + 1 IPMI card (internal […]

In the framework of the NOMAD Center of Excellence European project, researchers from the FHI of the Max-Planck Society and of the IQTC of Universitat de Barcelona, used Artificial Intelligence to discover catalyst “genes” governing CO2 activation on semiconductor oxides which paves the way to efficient conversion of this greenhouse gas into useful chemicals and […]