9 citations · 19 across the 7 of their papers we have counts for
5 papers · 1 filter
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Dissociation of hydrofluorocarbon molecules after electron impact in plasma
Dmitry V. Makhov, Gregory Armstrong, Hsiao-Han Chuang +6
The process of dissociation for two hydrofluorocarbon molecules in low triplet states excited by electron impact in plasma is investigated by ab initio Molecular Dynamics (AIMD). T…
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
Dmitry V. Makhov, Adam Kirrander, Dmitrii V. Shalashilin
We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into electronic state, which are based on the non-adiabatic dynami…
ChemDyME: Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations
Robin J. Shannon, Emilio Martinez Nunez, Dmitrii V. Shalashilin +1
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become…
Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: Kinetics and product distributions
Wilmer Arbelo-González, Maykel L. González-Martínez, Stewart K. Reed +2
The vibrational predissociation of the Ne2Br2(B) van der Waals complex has been investigated using the quasi-classical trajectory method (QCT), in the range of vibrational levels v…