Publications de Nicolas Georg Hörmann

Solvent-Aware Interfaces in Continuum Solvation

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Nicolas Georg Hörmann

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

AMER CHEMICAL SOC2019

Phase field parameters for battery compounds from first-principles calculations

Nicolas Georg Hörmann

In this work, we present and apply schemes to determine from first-principles calculations the relevant effective parameters used in phase field theory simulations of battery compounds. In particular, we derive that a consistent free energy density can be ...

2019

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

Nicola Marzari, Raffaella Buonsanti, Emad Oveisi, Oliviero Andreussi, Anna Loiudice, Jianfeng Huang, Nicolas Georg Hörmann, Gian Luca De Gregorio

In catalysis science stability is as crucial as activity and selectivity. Understanding the degradation pathways occurring during operation and developing mitigation strategies will eventually improve catalyst design, thus facilitating the translation of b ...

Nature Research2018