11 citations · 20 across the 4 of their papers we have counts for
4 papers
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…
Subspace methods for electronic structure simulations on quantum computers
Mario Motta, William Kirby, Ieva Liepuoniute +7
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the…
Quantum computation of and excited states of aromatic heterocycles
Maria A. Castellanos, Mario Motta, Julia E. Rice
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on…