F. Mercuri, D. Costa
Ab initio study of reconstruction and adsorption of glutamic acid on aluminum
oxide and oxyhydroxide surfaces
In Science and supercomputing in Europe (ed. P. Alberigo, G. Erbacci, F. Garofalo,
S. Monfardini), CINECA, 2008. ISBN 978-88-86037-21-1 .pdf
F. Mercuri
Transition Metal Chemistry and Carbon Nanotubes: Insights From Theory
In Transition Metal Chemistry: New Research (ed. B. Varga and L. Kis), Nova Publishers,
2008. ISBN 978-1-60456-702-1 .pdf
F. Mercuri, A. Sgamellotti
Density functional theory methods in the chemistry of carbon nanotubes
In Chemistry of carbon nanotubes (ed. V. Basiuk and E. Basiuk),
American Scientific Publishers, 2008. ISBN 978-1-58883-128-0 .pdf
Articles:
G. Petraglio, M. Ceccarelli, A. Sgamellotti, M. Parrinello, F. Mercuri
Theoretical investigations on the switching mechanism of a [2]catenane in solution in preparation
F. Mercuri, A. Sgamellotti
Thermal stability of hydrogenated carbon nanotubes submitted
F. Mercuri, D. Costa, P. Marcus
Theoretical investigations on the relaxation and reconstruction of the γ-AlO(OH)
boehmite (101) surface and boehmite nanorods
J. Phys. Chem. C (2009), 113, 5228. .pdf
M. Baldoni, D. Selli, A. Sgamellotti, F. Mercuri
Unraveling the reactivity of semiconducting chiral carbon nanotubes through
finite-length models based on Clar sextet theory
J. Phys. Chem. C (2009), 113, 862. .pdf
F. Mercuri, A. Sgamellotti
First-principles investigations on the functionalization of chiral and non-chiral
carbon nanotubes by Diels-Alder cycloaddition reactions
Phys. Chem. Chem. Phys. (2009), 11, 563. .pdf
M. Baldoni, A. Sgamellotti, F. Mercuri
Electronic properties and stability of graphene nanoribbons: An interpretation
based on Clar sextet theory
Chem. Phys. Lett. (2008), 464, 202. .pdf
F. Mercuri
Semiempirical calculations on the electronic properties of finite-length models of
carbon nanotubes based on Clar sextet theory
Mol. Sim. (2008), 34, 905. .pdf
M. Baldoni, A. Sgamellotti, F. Mercuri
Finite-length models of carbon nanotubes based on clar sextet theory
Org. Lett. (2007), 9, 4267. .pdf
M. Baldoni, S. Leoni, A. Sgamellotti, G. Seifert, F. Mercuri
Formation, structure and polymorphism of novel lowest-dimensional AgI nanoaggregates by encapsulation
in carbon nanotubes
Small (2007), 3, 1730. .pdfSupp. Info
F. Mercuri, A. Sgamellotti
Theoretical investigations on the functionalization of carbon nanotubes
Inorg. Chim. Acta (2007), 360, 785. .pdf
F. Mercuri, A. Sgamellotti
Functionalization of carbon nanotubes with Vaska's complex: a theoretical approach
J. Phys. Chem. B (2006), 110, 15291. .pdf
M. Ceccarelli, F. Mercuri, D. Passerone, M. Parrinello
The microscopic switching mechanism of a [2]catenane
J. Phys. Chem. B, (2005), 109, 17094. .pdf
F. Mercuri, A. Sgamellotti, L. Valentini, I. Armentano, J.M. Kenny
Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study
J. Phys. Chem. B, (2005), 109, 13175. .pdf
F. Nunzi, F. Mercuri, F. De Angelis, A. Sgamellotti, N. Re, P. Giannozzi
Coordination and haptotropic rearrangement of Cr(CO)3 on
(n,0) nanotube sidewalls: a dynamical density functional study
J. Phys. Chem. B, (2004), 108, 5243. .pdf
L. Valentini, F. Mercuri, I. Armentano, C. Cantalini, S. Picozzi, L. Lozzi, S. Santucci, A. Sgamellotti,
J.M. Kenny
Role of defects on the gas sensing properties of carbon nanotubes thin films: experiment and theory
Chem. Phys. Lett., (2004), 384, 356. .pdf
F. Nunzi, F. Mercuri, N. Re and A. Sgamellotti
The interaction of Cr(CO)(3) on the (n,0) nanotube side-walls: a density functional study
through a cluster model approach
Mol. Phys., (2003), 101, 2047. .pdf
F. Nunzi, F. Mercuri, N. Re and A. Sgamellotti
The coordination chemistry of carbon nanotubes: a density functional study through a cluster model approach
J. Phys. Chem. B., (2002), 106, 10622. .pdf
F. Mercuri, N. Re and A. Sgamellotti
A DFT study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes
Theor. Chem. Acc., (2002), 108, 46. .pdf
J. Fagerstroem, T. Faxen, P. Muenger, A. Ynnerman, F. De Angelis, F. Mercuri, M. Rosi,
A. Sgamellotti, F. Tarantelli, G. Vitillaro
High performance computing development for the next decade, and its implications for
molecular modelling applications
Final report from the HPC Technology Roadmap Study within the ENACTS project, July 2, 2002.
.pdf
F. Mercuri, C.J. Mundy and M. Parrinello
Formation of a reactive intermediate in molecular beam chemistry of sodium and water
J. Chem. Phys. A, 105, (2001), 8423. .pdf
P. Becuzzi, M. Coppola, D. Guerri, F. Mercuri, F. Tarantelli and A. Sgamellotti
Implementazione di kernel irregolari mediante SkIE e memoria condivisa
HPCC-SEA report, September 1999. .pdf
F. Mercuri, N. Re and A. Sgamellotti
Influence of substituents and length of silanylene units
on the electronic structure of pi-conjugated polymeric organosilicon systems
Theochem, 489, (1999), 35. .pdf