Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
Computational electrochemistry: prediction of liquid-phase reduction potentials
This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …
QM/MM: what have we learned, where are we, and where do we go from here?
This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?
Density Functional calculations have been performed to calculate the one-electron oxidation
potential for ferrocene and the redox couples for a series of small transition metal …
potential for ferrocene and the redox couples for a series of small transition metal …
First-principles molecular dynamics at a constant electrode potential
A simulation scheme for performing first-principles molecular dynamics at a constant
electrode potential is presented, opening the way for a more realistic modeling of voltage …
electrode potential is presented, opening the way for a more realistic modeling of voltage …
Aqueous solutions: state of the art in ab initio molecular dynamics
The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …
intense activity over the last two decades. The significant increase in computational …
Dielectric properties of nanoconfined water: A canonical thermopotentiostat approach
We introduce a novel approach to sample the canonical ensemble at constant temperature
and applied electric potential. Our approach can be straightforwardly implemented into any …
and applied electric potential. Our approach can be straightforwardly implemented into any …
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics
We discuss how to include our recently proposed thermopotentiostat technique
[Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular …
[Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular …
Grand canonical ensemble approaches in cp2k for modeling electrochemistry at constant electrode potentials
In electrochemical experiments, the number of electrons of the electrode immersed in the
electrolyte is usually variable. Additionally, the numbers of adsorbed substances on the …
electrolyte is usually variable. Additionally, the numbers of adsorbed substances on the …
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy …
TS Hofer, PH Hünenberger - The Journal of chemical physics, 2018 - pubs.aip.org
Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …