Search Results - "Di Paola, Cono"

Quantum computational quantification of protein–ligand interactions by Kirsopp, Josh J. M., Di Paola, Cono, Manrique, David Zsolt, Krompiec, Michal, Greene‐Diniz, Gabriel, Guba, Wolfgang, Meyder, Agnes, Wolf, Detlef, Strahm, Martin, Muñoz Ramo, David

“…We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein–ligand interactions. The workflow…”
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Geometrical Effects on the Magnetic Properties of Nanoparticles by Di Paola, Cono, D’Agosta, Roberto, Baletto, Francesca

“…Elucidating the connection between shape and properties is a challenging but essential task for a rational design of nanoparticles at the atomic level. As a…”
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Quantum Computational Quantification of Protein-Ligand Interactions by Kirsopp, Josh John Mellor, Di Paola, Cono, Manrique, David Zsolt, Krompiec, Michal, Greene-Diniz, Gabriel, Guba, Wolfgang, Meyder, Agnes, Wolf, Detlef, Strahm, Martin, Ramo, David Muñoz

“…We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow…”
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Chemical order and magnetic properties in small Mx−2N2 nanoalloys by Di Paola, Cono, Baletto, Francesca

“…A systematic analysis of the chemical order, structure stability and magnetic behaviour of small transition metal binary nanoalloys is performed employing…”
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Sampling the energy landscape of Pt13 with metadynamics by Pavan, Luca, Di Paola, Cono, Baletto, Francesca

“…The potential energy surface of a metallic nanoparticle formed by 13 atoms of platinum is efficiently explored using metadynamics in combination with empirical…”
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Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions by Di Paola, Cono, P. Brodholt, John

“…Knowledge of the melting properties of materials, especially at extreme pressure conditions, represents a long-standing scientific challenge. For instance,…”
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First-principles study of electronic transport and structural properties of Cu 12 Sb 4 S 13 in its high-temperature phase by Di Paola, Cono, Macheda, Francesco, Laricchia, Savio, Weber, Cedric, Bonini, Nicola

“…We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu12Sb4S13, in its high-temperature phase. We show how…”
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First-principles study of electronic transport and structural properties of Cu_{12}Sb_{4}S_{13} in its high-temperature phase by Cono Di Paola, Francesco Macheda, Savio Laricchia, Cedric Weber, Nicola Bonini

“…We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu_{12}Sb_{4}S_{13}, in its high-temperature phase. We…”
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Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces by Christopoulou, Georgia, Di Paola, Cono, Elzinga, Floris Eelke, Jallat, Aurelie, Ramo, David Muñoz, Krompiec, Michal

“…Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on…”
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Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations by Schwingenschlögl, U., Di Paola, C.

“…We use ab‐initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of…”
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Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer by Di Paola, Cono, Plekhanov, Evgeny, Krompiec, Michal, Kumar, Chandan, Marsili, Emanuele, Du, Fengmin, Weber, Daniel, Krauser, Jasper Simon, Shishenina, Elvira, Ramo, David Muñoz

“…Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited…”
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Br2(X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution by Di Paola, Cono, Gianturco, Franco A., López-Durán, David, de Lara-Castells, Maria Pilar, Delgado-Barrio, Gerardo, Villarreal, Pablo, Jellinek, Julius

“…The Born–Oppenheimer potential energy surface for the Br2(X) molecule interacting with a varying number of 4He bosons is constructed following two different…”
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First-principles study of electronic transport and structural properties of Cu$_{12}$Sb$_4$S$_{13}$ in its high-temperature phase by di Paola, Cono, Macheda, Francesco, Laricchia, Savio, Weber, Cedric, Bonini, Nicola

“…We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We…”
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Br 2 (X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution by Di Paola, Cono, Gianturco, Franco A., López‐Durán, David, de Lara‐Castells, Maria Pilar, Delgado‐Barrio, Gerardo, Villarreal, Pablo, Jellinek, Julius

“…The Born–Oppenheimer potential energy surface for the Br 2 (X) molecule interacting with a varying number of 4 He bosons is constructed following two different…”
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Topological effects in magnetic platinum nano-particles by Di Paola, Cono, D'Agosta, Roberto, Baletto, Francesca

“…The magnetic properties of platinum nano-particles ranging in size from a few to up 300 atoms are investigated through first-principle calculations. It is…”
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Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite by Pavan, Luca, Di Paola, Cono, Baletto, Francesca

“…Based on first-principles simulations, the structural stability and magnetic uniformity of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated…”
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Adatom-induced lateral inhomogeneity of quantum well states in metal multilayers by Schwingenschlögl, Udo, Uchihashi, Takashi, Di Paola, Cono, Berndt, Richard

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The 4He Trimer: Structure and Energetics of a Very Unusual Molecule by Di Paola, Cono, Gianturco, Franco A., Delgado-Barrio, Gerardo, Miret-Artés, Salvador, Villarreal, Pablo

“…The 4 He 3 weakly interacting system is analysed by constructing the full interaction as a sum of two-body (2B) potentials chosen among the most recent…”
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Br2(X) microsolvation in helium clusters : Effect of the interaction on the quantum solvent density distribution by DI PAOLA, Cono, GIANTURCO, Franco A, LOPEZ-DURAN, David, PILAR DE LARA-CASTELLS, Maria, DELGADO-BARRIO, Gerardo, VILLARREAL, Pablo, JELLINEK, Julius

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