Zobrazeno 1 - 10
of 46
pro vyhledávání: '"Persico, A"'
Autor:
Martínez-Núñez, Emilio, Vázquez, Saulo, Granucci, Giovanni, Persico, Maurizio, Estevez, Carlos M.
Publikováno v:
In Chemical Physics Letters 2005 412(1):35-40
Publikováno v:
In Chemical Physics Letters 2005 401(1):276-281
Autor:
Alberto Porzio, Corrado de Lisio, Carlo Altucci, Verdiana Persico, Andrea Peluso, Francesco De Riccardis, Raffaele Borrelli
Publikováno v:
ResearcherID
The photophysics of free base hemiporphyrazine has been studied by steady-state fluorescence and theoretical computations. The fluorescence spectrum shows two bands peaked at 420 and 675 nm, which, with the aid of theoretical computations, have been
Autor:
Emilio Martínez-Núñez, Giovanni Granucci, Saulo A. Vázquez, Carlos M. Estévez, Maurizio Persico
Publikováno v:
Chemical Physics Letters. 412:35-40
Non-adiabatic direct dynamics calculations were carried out to investigate the radical and molecular decomposition channels of formic acid. The calculations show, in agreement with experiment, that the HCO + OH dissociation channel accounts for ∼70
Publikováno v:
Chemical Physics Letters. 401:276-281
Semiempirical molecular dynamics with surface hopping was employed to investigate the lifetime of excited states of ethylene. Based on previous ab initio multireference configuration interaction results, a complete reparametrization of the AM1 semiem
Publikováno v:
Chemical Physics Letters. 262:747-750
A preliminarystudy on above threshold dissociation is presented. The specific example is based on the Na 2 + molecular ion, for which accurate potential energy curves and transition dipoles are available. The first step of the process is examined, wi
Autor:
Maurizio Persico, Giovanni Granucci
Publikováno v:
Chemical Physics Letters. 246:228-234
We present quantum mechanical calculations of the nonadiabatic time-evolution of molecular states in a model system. The simultaneous coherent excitation of two different electronic states is simulated. The repulsive potential energy curves represent
Publikováno v:
Chemical Physics Letters. 227:126-132
Computer simulations of dilute aqueous solutions of Ca 2+ have been performed with a strictly two-body ab initio ion-water potential and an effective ab initio pair potential. The latter includes many-body effects in an average way relying on a conti
Autor:
Altucci, Carlo, Borrelli, Raffaele, de Lisio, Corrado, De Riccardis, Francesco, Persico, Verdiana, Porzio, Alberto, Peluso, Andrea
Publikováno v:
In Chemical Physics Letters 2002 354(1):160-164
Publikováno v:
Chemical Physics Letters. 113:264-270
The quenching process of Na(32P 3 2 ) by the heteronuclear molecule CO has been studied employing surface-hopping trajectory calculations based on ab initio CI potential energy surfaces. Calculated “spectra” are in good agreement with those measu