101 citations · 309 across the 10 of their papers we have counts for
4 papers · 1 filter
Automatic differentiation in quantum chemistry with an application to fully variational Hartree-Fock
Teresa Tamayo-Mendoza, Christoph Kreisbeck, Roland Lindh +1
Automatic Differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, wit…
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…