Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
 
review article

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Ceriotti, Michele  
•
Fang, Wei
•
Kusalik, Peter G.
Show more
2016
Chemical Reviews

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory, and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water's properties. These have been combined with theoretical developments such as the introduction of the principle of competing quantum effects that allows the subtle interplay of water's quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water's isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in this area of research.

  • Details
  • Metrics
Type
review article
DOI
10.1021/acs.chemrev.5b00674
Web of Science ID

WOS:000379794000004

Author(s)
Ceriotti, Michele  
Fang, Wei
Kusalik, Peter G.
Mckenzie, Ross H.
Michaelides, Angelos
Morales, Miguel A.
Markland, Thomas E.
Date Issued

2016

Publisher

American Chemical Society

Published in
Chemical Reviews
Volume

116

Issue

13

Start page

7529

End page

7550

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
October 18, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/129819
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés