102 citations · 272 across the 8 of their papers we have counts for
8 papers
Coding Cross Sections of an Electron Charge Transfer Process
Emília Valença Ferreira de Aragão, Luca Mancini, Xiao He +4
The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and…
Long-Range Complex in the HC3N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential
Emília Valença Ferreira de Aragão, Luca Mancini, Noelia Faginas-Lago +3
In this work we characterize an initial van der Waals adduct in the potential energy surface of reaction between cyanoacetylene HC3N and the cyano radical. The geometry of the CN-H…
A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)
Patricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides +3
Propylene oxide is one of the simplest organic chiral molecules and has attracted considerable interest from the scientific community a few years ago, when it was discovered in the…
Reconciling Experimental and Theoretical Vibrational Deactivation in Low-Energy O+N Collisions
Qizhen Hong, Massimiliano Bartolomei, Fabrizio Esposito +3
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in th…
Double photoionization of propylene oxide: a coincidence study of the ejection of a pair of valence-shell electrons
Stefano Falcinelli, Franco Vecchiocattivi, Michele Alagia +9
Propylene oxide, a favorite target of experimental and theoretical studies of circular dichroism, was recently discovered in interstellar space, further amplifying the attention to…
Destruction of dimethyl ether and methyl formate by collisions with He
Daniela Ascenzi, Andrea Cernuto, Nadia Balucani +4
To correctly model the abundances of interstellar complex organic molecules (iCOMS) in different environments, both formation and destruction routes should be appropriately account…
Graphdiyne based membranes: exceptional performances for helium separation applications
Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández +3
Graphdiyne is a novel two-dimensional material deriving from graphene that has been recently synthesized and featuring uniformly distributed sub-nanometer pores. We report accurate…
The penetration barrier of water through graphynes' pores: first-principles predictions and force field optimization
Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández +4
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification tec…