Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
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 …
[HTML][HTML] Perspective: How good is DFT for water?
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Modelling heterogeneous interfaces for solar water splitting
The generation of hydrogen from water and sunlight offers a promising approach for
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …
Development of a “first principles” water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer
to bulk phases is developed entirely from “first principles” by building upon the many-body …
to bulk phases is developed entirely from “first principles” by building upon the many-body …
Large scale GW calculations
We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …
which employ an efficient contour deformation technique for frequency integration and do …
Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects
O Marsalek, TE Markland - The journal of physical chemistry …, 2017 - ACS Publications
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 …
The silica–water interface: how the silanols determine the surface acidity and modulate the water properties
Silica is the most abundant metal oxide and the main component of the Earth's crust. Its
behavior in contact with water plays a critical role in a variety of geochemical and …
behavior in contact with water plays a critical role in a variety of geochemical and …
[HTML][HTML] The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
Infrared and Raman spectroscopy of liquid water through “first-principles” many-body molecular dynamics
GR Medders, F Paesani - Journal of Chemical Theory and …, 2015 - ACS Publications
Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of
water. However, deriving an unambiguous molecular-level interpretation of the experimental …
water. However, deriving an unambiguous molecular-level interpretation of the experimental …