研究领域

Physical Chemistry

Our research is in theoretical and computational chemistry. Experimental data and/or collaborations with experimental groups are central to the work. To understand how molecules work singly, or together, or when they are set off by an external stimulus describes the focus of the activity of the group.The stimuli can be of mechanical nature, or photons, or electrons, or other molecules. The aim is not the simple reproduction of experiments by computer simulations; rather the purpose has always been to bring the use of computational chemistry at the same level of any of the host of experimental techniques that are used in the investigation of complex phenomena. In the last years, the work is being re-focussed with the intent of adding new computational tools and procedures to investigate the thin boundary between molecular and supra-molecular behaviour and macroscopic laws. This in no way implies the extension of macroscopic ideas to either single molecules or their assembly, rather we strive to locate the boundary where the behavior ceases to be that of a common object to become driven by Brownian motions or by quantum mechanical laws.

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Quintana, Mildred; Grzelczak, Marek; Spyrou, Konstantinos; Calvaresi, Matteo; Bals, Sara; Kooi, Bart; Van Tendeloo, Gustaaf; Rudolf, Petra; Zerbetto, Francesco; Prato, Maurizio, A Simple Road for the Transformation of Few-Layer Graphene into MWNTs, Journal of the American Chemical Society, (2012), 134(32), 13310-13315. Liu, Xianjie; Kuzmany, Hans; Ayala, Paola; Calvaresi, Matteo; Zerbetto, Francesco; Pichler, Thomas, Selective Enhancement of Photoluminescence in Filled Single-Walled Carbon Nanotubes, Advanced Functional Materials, (2012), 22(15), 3202-3208. Andujar, Sebastian A.; Lugli, Francesca; Hoefinger, Siegfried; Enriz, Ricardo D.; Zerbetto, Francesco, Amyloid-β fibril disruption by C60-molecular guidance for rational drug design, Physical Chemistry Chemical Physics (2012), 14(24), 8599-8607. Dallavalle, Marco; Sandig, Nadja; Zerbetto, Francesco, Stability, Dynamics, and Lubrication of MoS2 Platelets and Nanotubes, Langmuir (2012), 28(19), 7393-7400. Calvaresi, Matteo; Hoefinger, Siegfried; Zerbetto, Francesco, Probing the Structure of Lysozyme-Carbon-Nanotube Hybrids with Molecular Dynamics, From Chemistry--A European Journal (2012), 18(14), 4308-4313, S4308/1-S4308/10 Lugli, Francesca; Brini, Emiliano; Zerbetto, Francesco Shape Governs the Motion of Chemically Propelled Janus Swimmers Journal of Physical Chemistry C (2012), 116(1), 592-598. Hoefinger, Siegfried; Melle-Franco, Manuel; Gallo, Tommaso; Cantelli, Andrea; Calvaresi, Matteo; Gomes, Jose A. N. F.; Zerbetto, Francesco A computational analysis of the insertion of carbon nanotubes into cellular membranes Biomaterials (2011), 32(29), 7079-7085. Palazzesi, Ferruccio; Calvaresi, Matteo; Zerbetto, Francesco A molecular dynamics investigation of structure and dynamics of SDS and SDBS micelles Soft Matter (2011), 7(19), 9148-9156. Venturini, Alessandro; Zerbetto, Francesco Dynamics of a lipid bilayer induced by electric fields Physical Chemistry Chemical Physics (2011), 13(20), 9216-9222. Calvaresi, Matteo; Zerbetto, Francesco Fullerene sorting proteins Nanoscale (2011), 3(7), 2873-2881. Narumi, Tetsu; Yasuoka, Kenji; Taiji, Makoto; Zerbetto, Francesco; Hoefinger, Siegfried Fast Calculation of Electrostatic Potentials on the GPU or the ASIC MD-GRAPE-3 COMPUTER JOURNAL Volume: 54 (7) 1181-1187. Calvaresi, Matteo; Falini, Giuseppe; Bonacchi, Sara; Genovese, Damiano; Fermani, Simona; Montalti, Marco; Prodi, Luca; Zerbetto, Francesco Fullerenol entrapment in calcite microspheres Chemical Communications (Cambridge, United Kingdom) (2011), 47(38), 10662-10664. Calvaresi, Matteo; Zerbetto, Francesco In Silico Carborane Docking to Proteins and Potential Drug Targets Journal of Chemical Information and Modeling (2011), 51(8), 1882-1896. Sandig, Nadja; Zerbetto, Francesco Laws of thermal diffusion of individual molecules on the gold surface Physical Chemistry Chemical Physics (2011), 13(30), 13690-13697. Sandig, Nadja; Zerbetto, Francesco Molecules on Gold surfaces: what they do and how they go around to do it Edited by Samori, Paolo; Cacialli, Franco, Functional Supramolecular Architectures (2011), 1, 55-78, ISBN 978-3-527-32611-2 - Wiley-VCH, Weinheim. Sandig, Nadja; Teobaldi, Gilberto; Zerbetto, Francesco Polymorphism and isomerization of an azobenzene derivative on gold Chemical Communications (Cambridge, United Kingdom) (2011), 47(30), 8662-8663. Aumanen, Jukka; Teobaldi, Gilberto; Zerbetto, Francesco; Korppi-Tommola, Jouko The effect of temperature on the internal dynamics of dansylated POPAM dendrimers RSC Advances (2011), 1(9), 1778-1787. Calvaresi, M.; Martinez, R. V.; Losilla, N. S.; Martinez, J.; Garcia, R.; Zerbetto, F.. Splitting CO2 with Electric Fields: A Computational Investigation. Journal of Physical Chemistry Letters (2010), 1(22), 3256-3260. Plank, W.; Pfeiffer, R.; Scharman, C.; Wirtz, L.; Calvaresi, M.; Zerbetto, F.; Meyer, J.; Kuzmany, H. Electronic structure and radial breathing mode for carbon nanotubes with ultra-high curvature. Physica Status Solidi B: Basic Solid State Physics (2010), 247(11-12), 2774-2778. Lugli, Francesca; Toschi, Francesca; Biscarini, Fabio; Zerbetto, Francesco. Electric Field Effects on Short Fibrils of Ab Amyloid Peptides. Journal of Chemical Theory and Computation (2010), 6(11), 3516-3526.