Publications associées à MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Publications associées (8)

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas

The prediction of reaction selectivity is a challenging task for computational chemistry, not only because many molecules adopt multiple conformations but also due to the exponential relationship between effective activation energies and rate constants. To ...

2024

Unveiling the Rolling to Kayak Transition in Propelling Nanorods with Cargo Trapping and Pumping

Ignacio Pagonabarraga Mora

Magnetic nanorods driven by rotating fields in water can be rapidly steered along any direction while generating strong and localized hydrodynamic flow fields. Here we show that, when raising the frequency of the rotating field, these nanopropellers underg ...

AMER CHEMICAL SOC2023

Phonon-Ion Interactions: Designing Ion Mobility Based on Lattice Dynamics

Sokseiha Muy

This review is focused on the influence of lattice dynamics on the ionic mobility in superionic conductors in particular solid-state Li-ion conductors. After a succinct review of the static view of ionic conduction, the role of polarizability as the underl ...

WILEY-V C H VERLAG GMBH2020

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Sheng Meng

We design a series of metal-free donor-pi-bridge molecules (denoted VB0-VB4) based on a new donor group-ullazine donor-as sensitizers for dye sensitized solar cell (DSSC) applications. Density functional theory (DFT) and time-dependent DFT calculations rev ...

American Chemical Society2013

The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2

Wanda Andreoni, Fabio Pietrucci

Understanding the fundamental reactions accompanying the capture of carbon dioxide in amine solutions is critical for the design of high-performance solvents and requires an accurate modeling of the solute-solvent interaction. As a first step toward this g ...

Amer Chemical Soc2013

Non-adiabatic coupling vectors within linear response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronic ground and excited states as well as between any possible pair of excited states within the framework of linear response time-dependent density functional theory ...

2009

Ageing of porous carbon electrodes

Manxi Zhu

Ultracapacitors, also called electrochemical double layer capacitors (EDLC) or supercapacitors, may improve the performance of conventional electrolytic capacitors in terms of specific energy, or improve the performance of rechargeable batteries in terms o ...

EPFL2006