Carlo Sbraccia

AREA Science Park — Italy

Physics and Astronomy · Physical Sciences

13h-index29.6kcitations23works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(14), Semiconductor materials and devices(8), Molecular Junctions and Nanostructures(5), Surface and Thin Film Phenomena(4), Catalytic Processes in Materials Science(3)

Publications23 total

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Journal of Physics Condensed Matter·2009· 28.1k citedOpen Access
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
SPIRE - Sciences Po Institutional REpository·2009· 1.1k citedOpen Access
Mechanism of H<sub>2</sub> Production by the [FeFe]<sub>H</sub> Subcluster of Di-Iron Hydrogenases: Implications for Abiotic Catalysts
The Journal of Physical Chemistry B·2008· 12 cited
SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?
Solid State Communications·2007· 19 citedOpen Access
Methane Dehydrogenation on Rh@Cu(111):  A First-Principles Study of a Model Catalyst
Journal of the American Chemical Society·2006· 62 cited
Orbital Energetics and Molecular Recognition
Journal of the American Chemical Society·2006· 1 cited
Thermal stability of the Rh(110) missing-row reconstruction: Combination of real-time core-level spectroscopy and<i>ab initio</i>modeling
Physical Review B·2005· 18 cited
Hydrophobic–Hydrophilic Interactions of Water with Alkanethiolate Chains from First‐Principles Calculations
ChemPhysChem·2005· 4 cited
Acetylene on Si(111) from computer simulations
Computer Physics Communications·2005· 4 citedOpen Access
Computer Simulation of Thermally Activated Processes: Theory, Algorithms, and a Few Case Applications to Surface Chemistry
2005
Energetically Driven Reorganization of a Modified Catalytic Surface under Reaction Conditions
Journal of the American Chemical Society·2005· 28 cited
Engineering the Reactivity of Metal Catalysts:  A Model Study of Methane Dehydrogenation on Rh(111)
Journal of the American Chemical Society·2004· 85 cited
Proton-transfer reaction of toluene on Si(100) surface
Surface Science·2004· 14 cited
Adsorption of 3-pyrroline on Si(100) from first principles
The Journal of Chemical Physics·2004· 9 cited
Chemisorption sites and reaction pathways for acetylene on Si(111)-(7×7)
Surface Science·2004· 13 citedOpen Access
Adsorption of Toluene on Si(100) from First Principles
Materials science forum·2003
Theoretical Study of Toluene Chemisorption on Si(100)
The Journal of Physical Chemistry B·2003· 17 cited
Adsorption of methylchloride on Si(100) from first principles
The Journal of Chemical Physics·2003· 28 citedOpen Access
Dissociative chemisorption of methylsilane and methylchloride on the Si(100) surface from first principles
Surface Science·2003· 6 citedOpen Access
Ab initio investigation of the adsorption of organic molecules at Si(111) and Si(100) surfaces
Surface Science·2003· 11 citedOpen Access
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Frequent Co-authors

Francesco Ancilotto(12), Pier Luigi Silvestrelli(10), Stefano Baroni(7), Stefano de Gironcoli(5), Nicola Bonini(4), Roberto Car(4), Anton Kokalj(4), Carlo A. Pignedoli(4), Alessandra Catellani(4), Rosa Di Felice(4), C. M. Bertoni(4), Paolo Giannozzi(3), Andrea Dal Corso(3), Guido Fratesi(3), Ralph Gebauer(3), Nicola Marzari(3), Sandro Scandolo(3), A. Romero(3), Francesca Costanzo(3), Flavio Toigo(3)