Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
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 …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Nuclear quantum effects enter the mainstream
Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …
increasingly precise and predictive owing to the development of accurate and efficient …
i-PI 2.0: A universal force engine for advanced molecular simulations
Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …
This progress has been brought about by improvements in methods for evaluating …
Nuclear quantum effects prolong charge carrier lifetimes in hybrid organic–inorganic perovskites
Y Liu, R Long, WH Fang… - Journal of the American …, 2023 - ACS Publications
Hybrid organic–inorganic perovskites (HOIPs) contain light hydrogen atoms that exhibit
significant nuclear quantum effects (NQEs). We demonstrate that NQEs have a strong effect …
significant nuclear quantum effects (NQEs). We demonstrate that NQEs have a strong effect …
Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange
The transport of excess protons in water is central to acid–base chemistry, biochemistry and
energy production. However, elucidating its mechanism has been challenging. Recent …
energy production. However, elucidating its mechanism has been challenging. Recent …
Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
SchNetPack is a versatile neural network toolbox that addresses both the requirements of
method development and the application of atomistic machine learning. Version 2.0 comes …
method development and the application of atomistic machine learning. Version 2.0 comes …
Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …
crucial for the elucidation and design of chemical processes. However, the simulation of …
Committee neural network potentials control generalization errors and enable active learning
It is well known in the field of machine learning that committee models improve accuracy,
provide generalization error estimates, and enable active learning strategies. In this work …
provide generalization error estimates, and enable active learning strategies. In this work …
Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects
The molecular structure of water is dynamic, with intermolecular hydrogen (H) bond
interactions being modified by both electronic charge transfer and nuclear quantum effects …
interactions being modified by both electronic charge transfer and nuclear quantum effects …