Quantum computation of π → π* and n → π* excited states of aromatic heterocycles
- Maria A. Castellanos
- Mario Motta
- et al.
- 2023
- Molecular Physics
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92 results for Julia E. Rice
Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory
- Ruhee D’Cunha
- T. Daniel Crawford
- et al.
- 2023
- Journal of Physical Chemistry A
N-Electron Valence Perturbation Theory with Reference Wave Functions from Quantum Computing: Application to the Relative Stability of Hydroxide Anion and Hydroxyl Radical
- Alessandro Tammaro
- Davide E. Galli
- et al.
- 2023
- Journal of Physical Chemistry A
Emerging quantum computing algorithms for quantum chemistry
- Mario Motta
- Julia E. Rice
- 2021
- WIREs Computational Molecular Science
Quantum computation of dominant products in lithium-sulfur batteries
- Julia E. Rice
- Tanvi P. Gujarati
- et al.
- 2021
- Journal of Chemical Physics
Computational investigations of the lithium superoxide dimer rearrangement on noisy quantum devices
- Qi Gao
- Jeannette M. Garcia
- et al.
- 2021
- Journal of Physical Chemistry A
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: Improved accuracy with a smaller footprint on the quantum computer
- Mario Motta
- Tanvi P. Gujarati
- et al.
- 2020
- Physical Chemistry Chemical Physics
Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries
- Kanav Setia
- Richard Chen
- et al.
- 2020
- JCTC
Formation of bis-benzimidazole and bis-benzoxazole through organocatalytic depolymerization of poly(ethylene terephthalate) and its mechanism
- Kazuki Fukushima
- Gavin O. Jones
- et al.
- 2020
- Polymer Chemistry
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
- Igor O. Sokolov
- Panagiotis Kl. Barkoutsos
- et al.
- 2020
- Journal of Chemical Physics