RICERCA ITALIANA     

Programmi di ricerca simili:

• 1 - ASPETTI MICROSCOPICI DELLA REATTIVITA' CHIMICA
• 2 - Dalle singole molecole a complessi e nanoaggregati: struttura, chiralità, reattività e teoria.
• 3 - Proprietà reattive e spettroscopiche di aggregati molecolari in fasci supersonici e sviluppo di una modellistica unificante.
• 4 - Fattori stereodinamici che regolano la formazione e le proprietà dei microaggregati
• 5 - Attivazione ossidativa catalitica e fotocatalitica per la sintesi organica
• 6 - Attivazione del Legame Carbonio-Idrogeno Mediante Composti di Platino(II).
• 7 - MECCANICA QUANTISTICA MOLECOLARE :METODI DI CALCOLO E ANALISI DI NUOVI FENOMENI
• 8 - TRASFERIMENTI DI ENERGIA E DI CARICA A LIVELLO MOLECOLARE
• 9 - Studi avanzati di chimica ionica e neutra in fase gassosa.
• 10 - Processi molecolari in sistemi di non-equilibrio per applicazioni nel campo energetico e ambientale e per la sintesi di nuovi materiali.

Classificazione scientifico-disciplinare

• Area scientifico disciplinare: Scienze chimiche
  • CHIMICA FISICA
  • CHIMICA GENERALE E INORGANICA

Classificazione brevettuale

• CHEMISTRY; METALLURGY
  • INORGANIC CHEMISTRY (processing powders of inorganic compounds preparatory to the manufacturing of ceramic products C04B35/00; fermentation or enzyme-using processes for the preparation of elements or inorganic compounds except carbon dioxide C12P3/00; obtaining metal compounds from mixtures, e.g. ores, which are intermediate compounds in a metallurgical process for obtaining a free metal C21B, C22B; production of non-metallic elements or inorganic compounds by electrolysis or electrophoresis C25B)
    • NON-METALLIC ELEMENTS; COMPOUNDS THEREOF; [N: METALLOIDS OR COMPOUNDS THEREOF NOT COVERED BY SUBCLASS C01C] [C9510]
  • ORGANIC CHEMISTRY (such compounds as the oxides, sulfides, or oxysulfides of carbon, cyanogen, phosgene, hydrocyanic acid or salts thereof C01; products obtained from layered base-exchange silicates by ion-exchange with organic compounds such as ammonium, phosphonium or sulfonium compounds or by intercalation of organic compounds C01B33/44; macromolecular compounds C08; dyes C09; fermentation products C12; fermentation or enzyme-using processes to synthesise a desired chemical compound or composition or to separate optical isomers from a racemic mixture C12P; production of organic compounds by electrolysis or electrophoresis C25B3/00, C25B7/00)
    • GENERAL METHODS OF ORGANIC CHEMISTRY; APPARATUS THEREFOR (preparation of carboxylic acid esters by telomerisation C07C67/47; telomerisation C08F)

Classificazione geografica

• Regione: Toscana

Bibliografia

(1) See: Modern Trends in Chemical Reaction Dynamics, Experiment and Theory (Part I and II); X. Yang and K. Liu, Eds. (Adv. Series in Phys. Chem. Vol. 14); World Scientific, Singapore, 2004.
(2) P. Casavecchia, Chemical reaction dynamics with molecular beams, Reports on Progress in Physics 63, 355-414 (2000), and references therein.
(3) S. C. Althorpe, D. C. Clary, “Quantum scattering calculations on chemical reactions”, Annu. Rev. Phys. Chem., 54, 493-529 (2003).
(4) X. Yang, J. Lin, Y. T. Lee, D. A. Blank, A. G. Suits, A. M. Wodtke, Rev. Sci. Instrum. 68, 3317 (1997).
(5) G. Capozza, E. Segoloni, F. Leonori, G. G. Volpi, and P. Casavecchia, Soft electron impact ionization in crossed molecular beam reactive scattering: The dynamics of the O(3P)+C2H2 reaction, J. Chem. Phys. 120, 4557 (2004).
(6) P. Casavecchia, G. Capozza, E. Segoloni, Crossed molecular beam reactive scattering: towards universal product detection by soft electron-impact ionization, In Modern Trends in Chemical Reaction Dynamics, Experiment and Theory (Part II); X. Yang and K. Liu, Eds. (Adv. Series in Phys. Chem. Vol. 14); World Scientific, Singapore, 2004, Ch. 7 (pp. 329-381).
(7) P. Casavecchia, G. Capozza, E. Segoloni, F. Leonori, N. Balucani, and G. G. Volpi,
Dynamics of the O(3P)+C2H4 reaction: Identification of five primary product channels (vinoxy, acetyl, methyl, methylene, and ketene) and branching ratios by the crossed molecular beam technique with soft electron ionization, J. Phys. Chem. A 109 (16), xxx (2005) (Letter, with Front Cover)
[8] “ Theory of chemical reactions dynamics” A. Laganà and G. Lendvay, eds. , Kluwer Academic, the Netherlands, 2004.
[9] V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, "The A+BC reaction by the hyperquantization algorithm: the symmetric hyperspherical parametrization for J>O", Adv. Quantum Chemistry, 39, 103-121 (2001).
[10] V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, X. Giménez, J. M. Lucas, "Exact reaction dynamics by the hyperquantization algorithm: integral and differential cross section for F + H2, including long-range and spin- orbit effects", Phys. Chem. Chem. Phys., 4, 401-415 (2002).
[11] V. Aquilanti, S. Cavalli, A. Simoni, A. Aguilar, J. M. Lucas, D. De Fazio “Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the F + H2 reaction by the hyperquantization algorithm” J. Chem. Phys., 121, 11675-11690 (2004).
[12] V. Aquilanti, A. Lombardi, E. Yurtsever "Global view of classical clusters: the hyperspherical approach to structure and dynamics" Phys. Chem. Chem. Phys., 4, 5040-5051 (2002).
[13] V. Aquilanti, A. Lombardi, M.B. Sevryuk, E. Yurtsever, “Phase-space invariants as indicators of the critical behavior of nanoaggregates”, Phys. Rev. Lett., 93, 113402 (4) (2004).
[14] V. Aquilanti, E. Carmona-Novillo, E. Garcia, A. Lombardi, M. B. Sevryuk, E. Yurtsever “Invariant energy partitions in chemical reactions and cluster dynamics simulations”, Comp. Mat. Sci., 2005.
[15]M. Speranza, Enantioselectivity in gas-phase ion–molecule reactions, International Journal of Mass Spectrometry 2004, 232 (3), 277-317.
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[18] A. Zewail, Nobel Lecture in Chemistry, 1999.
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[22] R. Noyori, Nobel Lecture in Chemistry, 2001.
[23] H. Sato, Photodissociation of simple molecules in the gas phase, Chem. Rev. 2001, 101, 2687-2725.
[24] L. J. Butler, D.M. Neumark, Photodissociation dynamics, J. Phys. Chem. 1996, 100, 12801-12816.
[25] Y.-P. Lee, State-Resolved Dynamics of Photofragmentation, Annu. Rev. Phys. Chem. 2003, 54, 215-44.
[26] J.-C. Diels, W. Rudolph
Ultrashort Laser pulse phenomena
Optics and Photonics series, (Academic Press, New York 1996)
[27] J. Manz, L. Wöste Eds.
Femtosecond Chemistry
(VCH Weinheim 1995)
[28] C.Rulliére Ed.
Femtosecond Laser Pulses
(Springer, Berlin 1998)
[29] M. Klessinger, J. Michl,
Excited States and Photochemistry of Organic Molecules
VCH Publishers, New York (1995).
[30] F.V.R. Neuwhal, L. Bussotti, P. Foggi
Transient Absorption Spectroscopy with UV-Visible sub-picosecond pulses
Research Advances in Photochem.Photobio.
Global Research Network (Trivandrum, India 2001) in press
[31] P.F. McMillan,
Effects of pressure on molecules.
Nature Materials 1 (2002) 19.
[32] R.J. Hemley,
Matter under extreme conditions: Chemical reactions at high pressure
Ann. Rev. Phys. Chem. 51 (2000) 763.
[33] Vincenzo Schettino, Roberto Bini
Matter under extreme conditions: chemical reactions at high pressure
Phys. Chem. Chem. Phys. 5 (2003) 1951-1965
[34] M. Citroni, M. Ceppatelli, Roberto Bini, V. Schettino
Laser-Induced Selectivity for Dimerization versus Polymerization of Butadiene under Pressure
Science 295 (2002) 2058-2060
[35] Lucia Ciabini, M. Santoro, Roberto Bini, Vincenzo Schettino
High pressure photoinduced ring opening and amorphyzation of solid benzene
Phys. Rev. Letters 88 (2002) 085505
[36] David Chelazzi, M. Ceppatelli, M. Santoro, Roberto Bini, Vincenzo Schettino
High pressure synthesis of crystallinepolyethylene by using an optical catalysis
NATURE MATERIALS (2004) 470-475
[37] Michele Parrinello.
Simulating complex systems without adjustable parameters.
Computing in Science & Engineering 2 (2000) 22-27.
[38] Tuckerman ME; Marx D.; Parrinello M
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
NATURE 417 (2002) 925-929
[39] Carloni P.; Rothlisberger U.; Parrinello M
The role and perspectives of ab-initio molecular dynamics in the study of biological systems
Acc. Chem. Res. 35 (2002) 455-464
[40] M. Boero, M. Parrinello, S. Hüffer, and H. Weiss.
First principles study of propene polymerization in ziegler-natta
heterogeneous catalysis.
J. Am. Chem. Soc. 122 (2000) 501-509.
[41] C. J. Mundy, J. Hutter, and M. Parrinello.
Microsolvation and chemical reactivity of sodium and water cluster.
J. Am. Chem. Soc. 122 (2000) 4837-4838.
[42] Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed Phase Systems
B.J. Berne, G. Ciccotti and D. Coker Editors,World Scientific Pub. Singapore (1998)
[43] Laio A.; Parrinello M.
Escaping free energy minima
Proc. Nat. Acad. Sci. 99 (2002) 12562-12566

Parole Chiave

DINAMICA CHIMICA; METODI SPETTROSCOPICI; FASCI MOLECOLARI; CHIMICA IN FASI CONDENSATE E AD ALTE PRESSIONI; CHIMICA COMPUTAZIONALE