8 citations · 9 across the 20 of their papers we have counts for
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Analytical Nuclear Gradients and Hessians on Quantum Hardware via Orbital-Optimized VQE with Error Mitigation
Renato Olarte Hernandez, Karl Michael Ziems, Erik Kjellgren +3
Nuclear gradients and Hessians are fundamental quantities in computational chemistry, essential for a wide range of applications including geometry optimization, vibrational spectr…
Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence Problem
Andrea Bonvicini, Sonia Coriani, Benoît Champagne
The theory of hyper-Rayleigh scattering optical activity (HRS-OA) spectroscopy has previously been described within the length formulation of the pure electric-dipole and mixed (el…
A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact term
Sarah L. V. Zahn, Luna Zamok, Sonia Coriani +1
The analysis of nuclear magnetic resonance parameters, such as the indirect nuclear spin-spin coupling constants, in terms of contributions from localised molecular orbitals is a c…
Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and Theory
L. Schio, M. Alagia, T. Moitra +18
A peculiar electron correlation effect, leading to orbital rotation upon ionization, theoretically predicted long ago, was never experimentally characterized. The effect is expecte…
The X-ray absorption spectrum of the propargyl radical, CH
Dorothee Schaffner, Theo Juncker von Buchwald, Jacob Pedersen +8
We report a combined experimental and computational study of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of the propargyl radical, CH. As a cent…
Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response Framework
Juliane H. Fuglsbjerg, Peter Reinholdt, Erik Kjellgren +4
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra pr…