# Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies

@article{Reiher2021MoleculeSpecificUQ, title={Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies}, author={Markus Reiher}, journal={Israel Journal of Chemistry}, year={2021} }

Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes in electronic ground and excited states (including molecular structure prediction, reaction mechanism elucidation, molecular property calculations, quantum and molecular dynamics). Electronic structure models aim at a sufficiently accurate approaximation of…

## 7 Citations

### Quantum Computing for Molecular Biology

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This work discusses how quantum computation may advance the practical usefulness of the quantum foundations of molecular biology by offering computational advantages for simulations of biomolecules and considers the dominating classical problems as well as data-driven approaches of bioinformatics and the degree to which they might become amenable to quantum simulation and quantum computation.

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The state of the art of QM/MM modeling with a focus on automation is reviewed, elaborate on the MM model parametrization, on atom-economical physically-motivated QM region selection, and on embedding schemes that incorporate mutual polarization as critical components of the Qm/MM model.

### Quantum algorithms for simulation of quantum chemistry problems by quantum computers: an appraisal

- Physics, ChemistryFoundations of Chemistry
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The ideas of quantum simulation and advances in quantum algorithms to solve quantum chemistry problems have been discussed. Theoretical proposals and experimental investigations both have been…

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### Prediction uncertainty validation for computational chemists.

- Computer ScienceThe Journal of chemical physics
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The present article is intended as a step-by-step introduction to the concepts and techniques of PU validation in the CS framework, adapted to the specifics of computational chemistry.

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