cp2k: atomistic simulations of condensed matter systems

J Hutter, M Iannuzzi, F Schiffmann… - Wiley Interdisciplinary …, 2014 - Wiley Online Library
cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Protons and hydroxide ions in aqueous systems

N Agmon, HJ Bakker, RK Campen… - Chemical …, 2016 - ACS Publications
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …

The role of charge in microdroplet redox chemistry

JP Heindel, RA LaCour, T Head-Gordon - Nature communications, 2024 - nature.com
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in
electrospray processes, the thermodynamics for reactive chemistry can be dramatically …

Electrostatics and chemical reactivity at the air–water interface

MTC Martins-Costa, MF Ruiz-López - Journal of the American …, 2023 - ACS Publications
It has been recently discovered that chemical reactions at aqueous interfaces can be orders
of magnitude faster compared to conventional bulk phase reactions, but despite its wide …

How the acidity of water droplets and films is controlled by the air–water interface

M de la Puente, D Laage - Journal of the American Chemical …, 2023 - ACS Publications
Acidity is a key determinant of chemical reactivity in atmospheric aqueous aerosols and
water microdroplets used for catalysis. However, many fundamental questions about these …

How liquids charge the superhydrophobic surfaces

Y **, S Yang, M Sun, S Gao, Y Cheng, C Wu… - Nature …, 2024 - nature.com
Liquid-solid contact electrification (CE) is essential to diverse applications. Exploiting its full
implementation requires an in-depth understanding and fine-grained control of charge …

Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton

D Marx, A Chandra, ME Tuckerman - Chemical reviews, 2010 - ACS Publications
Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …

How bulk nanobubbles are stable over a wide range of temperatures

M Li, X Ma, J Eisener, P Pfeiffer, CD Ohl… - Journal of Colloid and …, 2021 - Elsevier
Hypothesis Bulk nanobubbles are nanoscopic gaseous domains in an aqueous solution.
Their surprising long-term stability remains controversial due to the widespread assumption …

Electrification at water–hydrophobe interfaces

J Nauruzbayeva, Z Sun, A Gallo Jr, M Ibrahim… - Nature …, 2020 - nature.com
The mechanisms leading to the electrification of water when it comes in contact with
hydrophobic surfaces remains a research frontier in chemical science. A clear …

Perspective: Water cluster mediated atmospheric chemistry

V Vaida - The Journal of chemical physics, 2011 - pubs.aip.org
The importance of water in atmospheric and environmental chemistry initiated recent studies
with results documenting catalysis, suppression and anti-catalysis of thermal and …