9 papers
Nudged Elastic Band Method in the CRYSTAL code. Theory and Applications
Andreha Gelli, Silvia Casassa, Albert Rimola +1
The nudged elastic band (NEB) method is a widely used algorithm for determining minimum energy paths and transition states in chemical reactions and phase transitions. In this work…
When Two Worlds Collide: How Collisions Between Silicate and Carbonaceous Nanograins can Drive Complex Chemistry
Alexandros Kyriazis, Albert Rimola, Stefan T. Bromley
Our overall objective is to determine how collision velocity governs the interactions between silicate and carbonaceous nanograins. We aim to: i) identify collisional regimes capab…
Is cosmic dust porous?
Alexey Potapov, Martin R. S. McCoustra, Ryo Tazaki +4
There is a long-standing discussion in the astrophysical/astrochemical community as to the structure and morphology of dust grains in various astrophysical environments (e.g., inte…
The role of the pre-exponential factor on temperature programmed desorption spectra: A computational study of frozen species on interstellar icy grain mantles
S. Pantaleone, L. Tinacci, V. Bariosco +3
Temperature programmed desorption (TPD) is a well-known technique to study gas-surface processes, and it is characterized by two main quantities: the adsorbate binding energy and t…
Formation of the glycine isomer glycolamide (NHC(O)CHOH) on the surfaces of interstellar ice grains: Insights from atomistic simulations
Jessica Perrero, Silvia Alessandrini, Hexu Ye +2
Syn-glycolamide, a glycine isomer, has recently been detected in the G+0.693-0.027 molecular cloud. Investigations on its formation in the interstellar medium could offer insights…
Atomistic insights on prebiotic phosphorylation of methanol from Schreibersite (Fe2NiP) corrosion: ab-initio computational study
Stefano Pantaleone, Giulia De Gasperis, Marta Corno +3
The prebiotic history of phosphorus is a matter of debate in the scientific community: its origin, how it landed on Earth, the selective speciation of the phosphate, and its inclus…