11 citations · 26 across the 5 of their papers we have counts for
3 papers · 1 filter
Quantum-Centric Study of Methylene Singlet and Triplet States
Ieva Liepuoniute, Kirstin D. Doney, Javier Robledo-Moreno +3
This study explores the electronic structure of the CH molecule, modeled as a (6e, 23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and combu…
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…
Simulation of a Diels-Alder Reaction on a Quantum Computer
Ieva Liepuoniute, Mario Motta, Thaddeus Pellegrini +4
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applica…