ArticleJournal of chemical theory and computation2022
Quantum Simulation of Molecules in Solution.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Utility-Scale Quantum Computational Chemistry.The journal of physical chemistry letters · 2026Review
- Comparison Among Solvent Electrostatic Potentials and a Proposal for Improving the Polarizable Continuum Model.ACS omega · 2026Article
- Quantum medicine: A quantum-mechanical framework for redox biology, disease and precision medicine.Clinical and translational medicine · 2026Review
- A Hybrid Quantum Computing Method for UV-Vis Spectroscopy of Solvated Molecules at Room Temperature.The journal of physical chemistry. A · 2025Article
- Implicit Solvent Sample-Based Quantum Diagonalization.The journal of physical chemistry. B · 2025Article
- A hybrid quantum computing pipeline for real world drug discovery.Scientific reports · 2024Article
- A Vision for the Future of Multiscale Modeling.ACS physical chemistry Au · 2024Review
- Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor.Chemical science · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in the gas phase. Molecules in liquid solution are, however, most relevant for chemistry. Continuum solvation models represent a good compromise between computational affordability and accuracy in describing solvation effects within a quantum chemical description of solute molecules. In this work, we extend the variational quantum eigensolver to simulate solvated systems using the polarizable continuum model. To account for the state dependent solute-solvent interaction we generalize the variational quantum eigensolver algorithm to treat non-linear molecular Hamiltonians. We show that including solvation effects does not impact the algorithmic efficiency. Numerical results of noiseless simulations for molecular systems with up to 12 spin-orbitals (qubits) are presented. Furthermore, calculations performed on a simulated noisy quantum hardware (IBM Q, Mumbai) yield computed solvation free energies in fair agreement with the classical calculations.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.