Chirality in molecular collision dynamics

A Lombardi, F Palazzetti - Journal of Physics: Condensed Matter, 2018 - iopscience.iop.org
Chirality is a phenomenon that permeates the natural world, with implications for atomic and
molecular physics, for fundamental forces and for the mechanisms at the origin of the early …

Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud …

A Lombardi, F Pirani, M Bartolomei, C Coletti… - Frontiers in …, 2019 - frontiersin.org
A full dimensional Potential Energy Surface (PES) of the CO+ N2 system has been
generated by extending an approach already reported in the literature and applied to N2-N2 …

Configuration-space sampling in potential energy surface fitting: a space-reduced bond-order grid approach

S Rampino - The Journal of Physical Chemistry A, 2016 - ACS Publications
Potential energy surfaces (PESs) for use in dynamics calculations of few-atom reactive
systems are commonly modeled as functional forms fitting or interpolating a set of ab initio …

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

S Rampino, D Skouteris, A Laganà - Theoretical Chemistry Accounts, 2009 - Springer
The detailed quantum probabilities of the O+ O 2 reactive system have been computed at
zero total angular momentum using the time-independent quantum program ABC thanks to …

Non-Born–Oppenheimer MCTDH calculations on the confined H2+ molecular ion

D Skouteris, O Gervasi, A Laganà - Chemical Physics Letters, 2010 - Elsevier
A multiconfiguration time-dependent Hartree method based on non-orthogonal coordinates
has been developed. The method has been applied to the calculations of the properties of …

[图书][B] Computational Science and Its Applications–ICCSA 2019: 19th International Conference, Saint Petersburg, Russia, July 1–4, 2019, Proceedings, Part VI

S Misra, O Gervasi, B Murgante, E Stankova, V Korkhov… - 2019 - books.google.com
The six volumes LNCS 11619-11624 constitute the refereed proceedings of the 19th
International Conference on Computational Science and Its Applications, ICCSA 2019, held …

Hyperspherical coordinates and energy partitions for reactive processes and clusters

A Lombardi, F Palazzetti, MB Sevryuk - AIP Conference Proceedings, 2019 - pubs.aip.org
The hyperspherical coordinate systems have been developed for the study of few-body
scattering problems of nuclear and molecular physics, for example in the practical …

Molecular Simulations of CO/N/HO Gaseous Mixture Separation in Graphtriyne Membrane

N Faginas-Lago, YB Apriliyanto, A Lombardi - International Conference on …, 2019 - Springer
Graphynes are porous derivatives of graphene that can be considered as ideal 2D
nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing …

The invariance approach to structure and dynamics: classical hyperspherical coordinates

A Lombardi, N Faginas-Lago, V Aquilanti - Computational Science and Its …, 2019 - Springer
The hyperspherical coordinate systems have been extensively adopted in the study of few-
body scattering problems of nuclear and molecular physics, for example in the practical …

Molecular dynamics of chiral molecules in hyperspherical coordinates

A Lombardi, F Palazzetti, V Aquilanti - … , Saint Petersburg, Russia, July 1–4 …, 2019 - Springer
The role of chirality in molecular collisions, in connection to chiral discrimination, lacks a
striking experimental demonstration. This is due to difficulties in setting up apparatuses …