Quantum Nuclear Dynamics in the Condensed Phase
Lead Research Organisation:
UNIVERSITY OF CAMBRIDGE
Department Name: Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Stuart Althorpe (Primary Supervisor) | |
| Raz Benson (Student) |
Publications
Althorpe SC
(2019)
Zero-point energy and tunnelling: general discussion.
in Faraday discussions
Benson RL
(2019)
Which quantum statistics-classical dynamics method is best for water?
in Faraday discussions
Benson RL
(2021)
On the "Matsubara heating" of overtone intensities and Fermi splittings.
in The Journal of chemical physics
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/N509620/1 | 30/09/2016 | 29/09/2022 | |||
| 1942965 | Studentship | EP/N509620/1 | 30/09/2017 | 29/06/2021 | Raz Benson |
| Description | The chemical physics literature contains a wide range of approaches for simulating quantum mechanical effects in condensed-phase systems. This project has focused primarily on methods suitable for calculating infrared spectra from first principles, especially in water, which displays considerable quantum effects even at room temperature. We have generated new understanding of why most of these methods fail to fully capture the complex motion responsible for subtle, yet important, features observed in experimental infrared spectra. We are now making progress in developing a simple, predictive tool to correct for these deficiencies. |
| Exploitation Route | Our findings improve the prospect of highly accurate, first-principles calculations of infrared spectra and related dynamical properties, in aqueous systems and others for which quantum effects are considerable. They are likely to inspire the development of new, efficient simulation tools to that end. Aqueous systems are ubiquitous throughout chemistry and biology, and simulations can play a key role in, for example, understanding the behaviour of biomolecules in different environments. |
| Sectors | Other |