Quantum computation of dominant products in lithium-sulfur batteries
- Julia E. Rice
- Tanvi P. Gujarati
- et al.
- 2021
- Journal of Chemical Physics
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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
Identifying Molecular Structural Aromaticity for Hydrocarbon Classification
- Ryan C. Fortenberry
- Carlie M. Novak
- et al.
- 2018
- ACS Omega
Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers
- Amber C. Carr
- Victoria A. Piunova
- et al.
- 2018
- Journal of Physical Chemistry B
Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15
- Lee-Ping Wang
- Keri A. McKiernan
- et al.
- 2017
- Journal of Physical Chemistry B
Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study
- Amber C. Carr
- Lisa E. Felberg
- et al.
- 2017
- Journal of Physical Chemistry B