The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …

This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …

Triplet ground-state organic molecules are of interest with respect to several emerging
technologies but usually show limited stability, especially as thin films. We report an organic …

In the past two decades, the combined density functional theory and multireference
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …

Organic molecules with high-spin ground states, besides being fundamentally interesting,
possess numerous potential applications in diverse fields such organic magnetism, MRI …

We investigate fully self-consistent multiscale quantum-classical algorithms on current
generation superconducting quantum computers, in a unified approach to tackle the …

Triplet ground-state organic molecules are interesting with respect to several emerging
technologies but typically exhibit limited stability. We report two organic diradicals, one of …

We report an air-stable diradical dication of chiral D 2-symmetric conjoined bis [5]
diazahelicene with an unprecedented high-spin (triplet) ground state, singlet triplet energy …

A systematic study of the N (1s) core level binding energies (BE's) in a broad series of
molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE …

We develop a quantum embedding method that enables accurate and efficient treatment of
interactions between molecules and an environment, while explicitly including many-body …