32 citations · 32 across the 2 of their papers we have counts for
3 papers
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M. Sand, Chad. E. Hoyer, Kamal Sharkas +4
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several o…
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Morgane Vacher, Pooria Farahani, Alessio Valentini +4
Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in part…
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Morgane Vacher, Anders Brakestad, Hans O. Karlsson +2
Chemiluminescence in 1,2-dioxetane occurs through a thermally activated decomposition reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics (includi…