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• W2314762912 startingPage "7529" @default.
• W2314762912 abstract "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." @default.
• W2314762912 created "2016-06-24" @default.
• W2314762912 creator A5021241296 @default.
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• W2314762912 creator A5056570742 @default.
• W2314762912 creator A5069747836 @default.
• W2314762912 creator A5074761577 @default.
• W2314762912 date "2016-04-06" @default.
• W2314762912 modified "2023-10-14" @default.
• W2314762912 title "Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges" @default.
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