Investigations of water/oxide interfaces by molecular dynamics simulations
Water/oxide interfaces are ubiquitous on earth and show significant influence on many
chemical processes. For example, understanding water and solute adsorption as well as …
chemical processes. For example, understanding water and solute adsorption as well as …
Selective CO2 electrocatalysis at the pseudocapacitive nanoparticle/ordered-ligand interlayer
Enzymes feature the concerted operation of multiple components around an active site,
leading to exquisite catalytic specificity. Realizing such configurations on synthetic catalyst …
leading to exquisite catalytic specificity. Realizing such configurations on synthetic catalyst …
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide
good predictions of water properties by employing a strongly constrained and appropriately …
good predictions of water properties by employing a strongly constrained and appropriately …
Self-interaction error overbinds water clusters but cancels in structural energy differences
We gauge the importance of self-interaction errors in density functional approximations
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …
Structural and Dynamical Properties of H2O and D2O under Confinement
Water (H2O) is of great societal importance, and there has been a significant amount of
research on its fundamental properties and related physical phenomena. Deuterium dioxide …
research on its fundamental properties and related physical phenomena. Deuterium dioxide …
First-principles approach for coupled quantum dynamics of electrons and protons in heterogeneous systems
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical
processes involving light-matter interaction, such as solar energy conversion in chemical …
processes involving light-matter interaction, such as solar energy conversion in chemical …
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
N Xu, P Rosander, C Schäfer… - Journal of Chemical …, 2024 - ACS Publications
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids,
and solids, as the spectra contain a wealth of information concerning, in particular, the …
and solids, as the spectra contain a wealth of information concerning, in particular, the …
[HTML][HTML] Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics
Electrode–water interfaces under voltage bias demonstrate anomalous electrostatic and
structural properties that are influential in their catalytic and technological applications …
structural properties that are influential in their catalytic and technological applications …
Effect of oxidation level on the interfacial water at the graphene oxide–water interface: from spectroscopic signatures to hydrogen-bonding environment
The interfacial region of the graphene oxide (GO)-water system is nonhomogenous due to
the presence of two distinct domains: an oxygen-rich surface and a graphene-like region …
the presence of two distinct domains: an oxygen-rich surface and a graphene-like region …
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-
interaction error in semilocal density functional theory (DFT) and thereby furnish a more …
interaction error in semilocal density functional theory (DFT) and thereby furnish a more …