83 citations · 741 across the 20 of their papers we have counts for
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A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl--CHCl pre-reaction complex with the VENUS suite of codes
X. Ma, G. Di Liberto, R. Conte +2
The role of vibrational excitation of reactants in driving reactions involving polyatomic species has been often studied by means of classical or quasi-classical trajectory simulat…
Anharmonic Vibrational Eigenfunctions and Infrared Spectra from Semiclassical Molecular Dynamics
Marco Micciarelli, Riccardo Conte, Jaime Suarez +1
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmon…
Herman-Kluk propagator is free from zero-point energy leakage
Max Buchholz, Erika Fallacara, Fabian Gottwald +3
Semiclassical techniques constitute a promising route to approximate quantum dynamics based on classical trajectories starting from a quantum-mechanically correct distribution. One…
Simplified Approach to the Mixed Time-averaging Semiclassical Initial Value Representation for the Calculation of Dense Vibrational Spectra
Max Buchholz, Frank Grossmann, Michele Ceotto
We present and test an approximate method for the semiclassical calculation of vibrational spectra. The approach is based on the mixed time-averaging semiclassical initial value re…
'Divide-and-conquer' semiclassical molecular dynamics: An application to water clusters
Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Lib…
"Divide and Conquer" Semiclassical Molecular Dynamics: A practical method for Spectroscopic calculations of High Dimensional Molecular Systems
Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose…