20 citations · 32 across the 5 of their papers we have counts for
5 papers
Photocleavage of aliphatic C--C bonds in the interstellar medium
Guillermo Tajuelo-Castilla, Jesús I. Mendieta-Moreno, Mario Accolla +6
Ultraviolet (UV) processing in the insterstellar medium (ISM) induces the dehydrogenation of hydrocarbons. Aliphatics, including alkanes, are present in different interstellar envi…
Sub-angstrom Non-invasive Imaging of Atomic Arrangement in 2D Hybrid Perovskites
Mykola Telychko, Shayan Edalatmanesh, Kai Leng +9
Non-invasive imaging of the atomic arrangement in two-dimensional (2D) Ruddlesden-Popper hybrid Perovskites (RPPs), as well as understanding the related effects is challenging, due…
Atomic scale control and visualization of topological quantum phase transition in π-conjugated polymers driven by their length
Héctor González-Herrero, Jesús Mendieta-Moreno, Shayan Edalatmanesh +5
Quantum phase transitions, which are driven by quantum fluctuations, mark a frontier between distinct quantum phases of matter. However, our understanding and control of such pheno…
Significance of nuclear quantum effects in hydrogen bonded molecular chains
Aleš Cahlík, Jack Hellerstedt, Jesús I. Mendieta-Moreno +10
In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemi…
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism
Vladmír Zobač, James P. Lewis, Enrique Abad +4
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a…