2 papers
physics.chem-ph2026
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…
cond-mat.mtrl-sci2004
Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations
D. V. Makhov, Laurent J. Lewis
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of com…