Hyperquantization algorithm. I. Theory for triatomic systems V Aquilanti, S Cavalli, D De Fazio
The Journal of chemical physics 109 (10), 3792-3804, 1998
123 1998 Ab initio dynamics of the He + H+ 2 → HeH+ +H reaction: a new potential energy surface and quantum mechanical cross-sectionsP Palmieri, C Puzzarini, V Aquilanti, G Capecchi, S Cavalli, D De Fazio, ...
Molecular Physics 98 (21), 1835-1849, 2000
95 2000 Benchmark rate constants by the hyperquantization algorithm. The F+ H2 reaction for various potential energy surfaces: features of the entrance channel and of the transition … V Aquilanti, S Cavalli, D De Fazio, A Volpi, A Aguilar, JM Lucas
Chemical Physics 308 (3), 237-253, 2005
91 2005 Exact reaction dynamics by the hyperquantization algorithm: integral and differential cross sections for F+ H 2, including long-range and spin–orbit effects V Aquilanti, S Cavalli, D De Fazio, A Volpi, A Aguilar, X Giménez, ...
Physical Chemistry Chemical Physics 4 (3), 401-415, 2002
89 2002 Hyperquantization algorithm. II. Implementation for the reaction dynamics including open-shell and spin-orbit interactions V Aquilanti, S Cavalli, D De Fazio, A Volpi, A Aguilar, X Giménez, ...
The Journal of chemical physics 109 (10), 3805-3818, 1998
81 1998 The He+ H2+ reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern V Aquilanti, G Capecchi, S Cavalli, D De Fazio, P Palmieri, C Puzzarini, ...
Chemical Physics Letters 318 (6), 619-628, 2000
80 2000 Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the reaction by the hyperquantization algorithm V Aquilanti, S Cavalli, A Simoni, A Aguilar, JM Lucas, D De Fazio
The Journal of chemical physics 121 (23), 11675-11690, 2004
68 2004 Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+ H2 reaction at low temperature V Aquilanti, KC Mundim, S Cavalli, D De Fazio, A Aguilar, JM Lucas
Chemical Physics 398, 186-191, 2012
63 2012 Direct evaluation of the lifetime matrix by the hyperquantization algorithm: Narrow resonances in the F+ H2 reaction dynamics and their splitting for nonzero angular momentum V Aquilanti, S Cavalli, D De Fazio, A Simoni, TV Tscherbul
The Journal of chemical physics 123 (5), 2005
63 2005 Angular and hyperangular momentum coupling coefficients as hahn polynomials V Aquilanti, S Cavalli, D De Fazio
The Journal of Physical Chemistry 99 (42), 15694-15698, 1995
61 1995 Revisiting the potential energy surface for the He+ H2+→ HeH++ H reaction at the full configuration interaction level CN Ramachandran, D De Fazio, S Cavalli, F Tarantelli, V Aquilanti
Chemical Physics Letters 469 (1-3), 26-30, 2009
55 2009 The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy … D De Fazio, M de Castro-Vitores, A Aguado, V Aquilanti, S Cavalli
The Journal of Chemical Physics 137 (24), 2012
54 2012 Interacting resonances in the F+ H2 reaction revisited: Complex terms, Riemann surfaces, and angular distributions D Sokolovski, SK Sen, V Aquilanti, S Cavalli, D De Fazio
The Journal of chemical physics 126 (8), 2007
54 2007 The H+ HeH+→ He+ H 2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants D De Fazio
Physical Chemistry Chemical Physics 16 (23), 11662-11672, 2014
49 2014 Reactivity enhanced by under-barrier tunneling and resonances: the F+ H2→ HF+ H reaction V Aquilanti, S Cavalli, D De Fazio, A Volpi, A Aguilar, X Giménez, ...
Chemical physics letters 371 (3-4), 504-509, 2003
48 2003 Exploring the accuracy level of new potential energy surfaces for the F+ HD reactions: from exact quantum rate constants to the state-to-state reaction dynamics D De Fazio, JM Lucas, V Aquilanti, S Cavalli
Physical chemistry chemical physics 13 (18), 8571-8582, 2011
47 2011 Theoretical reaction kinetics astride the transition between moderate and deep tunneling regimes: the F+ HD case S Cavalli, V Aquilanti, KC Mundim, D De Fazio
The Journal of Physical Chemistry A 118 (33), 6632-6641, 2014
45 2014 Guest species trapped inside carbon nanotubes CN Ramachandran, D De Fazio, N Sathyamurthy, V Aquilanti
Chemical Physics Letters 473 (1-3), 146-150, 2009
45 2009 Exact quantum calculations of the kinetic isotope effect: cross sections and rate constants for the F+ HD reaction and role of tunneling D De Fazio, V Aquilanti, S Cavalli, A Aguilar, JM Lucas
The Journal of chemical physics 125 (13), 2006
44 2006 On the origin of the forward peak and backward oscillations in the F+ H 2 (v= 0)→ HF (v′= 2)+ H reaction D Sokolovski, D De Fazio, S Cavalli, V Aquilanti
Physical Chemistry Chemical Physics 9 (42), 5664-5671, 2007
43 2007