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[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
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 …
received significant attention from the research community in recent years. It uses the …
Do diradicals behave like radicals?
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 …
monoradicals. In the first part of the review, we delineate the electronic structure of a …
The dft/mrci method
CM Marian, A Heil… - Wiley Interdisciplinary …, 2019 - Wiley Online Library
In the past two decades, the combined density functional theory and multireference
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …
High-Spin (S = 1) Blatter-Based Diradical with Robust Stability and Electrical Conductivity
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 …
technologies but usually show limited stability, especially as thin films. We report an organic …
High-spin organic molecules
NM Gallagher, A Olankitwanit… - The Journal of Organic …, 2015 - ACS Publications
Organic molecules with high-spin ground states, besides being fundamentally interesting,
possess numerous potential applications in diverse fields such organic magnetism, MRI …
possess numerous potential applications in diverse fields such organic magnetism, MRI …
Reduced density matrix sampling: Self-consistent embedding and multiscale electronic structure on current generation quantum computers
We investigate fully self-consistent multiscale quantum-classical algorithms on current
generation superconducting quantum computers, in a unified approach to tackle the …
generation superconducting quantum computers, in a unified approach to tackle the …
High-spin organic diradical with robust stability
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 …
technologies but typically exhibit limited stability. We report two organic diradicals, one of …
[HTML][HTML] Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical …
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 …
molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE …
High-spin diradical dication of chiral π-conjugated double helical molecule
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 …
diazahelicene with an unprecedented high-spin (triplet) ground state, singlet triplet energy …
[HTML][HTML] Design of magnetic organic molecules and organic magnets: experiment, theory and computation with application and recent advances
We begin by reviewing the early developments in the synthesis of high-spin organic
molecules and the simultaneous rationalization of the ground states of high spin. A number …
molecules and the simultaneous rationalization of the ground states of high spin. A number …