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 …
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 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 …
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 …
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
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 …
zero total angular momentum using the time-independent quantum program ABC thanks to …
Non-Born–Oppenheimer MCTDH calculations on the confined H2+ molecular ion
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 …
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
The six volumes LNCS 11619-11624 constitute the refereed proceedings of the 19th
International Conference on Computational Science and Its Applications, ICCSA 2019, held …
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 …
scattering problems of nuclear and molecular physics, for example in the practical …
Molecular Simulations of CO/N/HO Gaseous Mixture Separation in Graphtriyne Membrane
Graphynes are porous derivatives of graphene that can be considered as ideal 2D
nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing …
nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing …
The invariance approach to structure and dynamics: classical hyperspherical coordinates
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 …
body scattering problems of nuclear and molecular physics, for example in the practical …
Molecular dynamics of chiral molecules in hyperspherical coordinates
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 …
striking experimental demonstration. This is due to difficulties in setting up apparatuses …