113 citations · 246 across the 10 of their papers we have counts for
10 papers
Theory of Electro-Ionic Perturbations at Supported Electrocatalyst Nanoparticles
Yufan Zhang, Tobias Binninger, Jun Huang +1
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the elec…
Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
Kateryna Goloviznina, Johann Fleischhaker, Tobias Binninger +6
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, therm…
Optimization of ionic configurations in battery materials by quantum annealing
Tobias Binninger, Yin-Ying Ting, Piotr M. Kowalski +1
Energy materials with disorder in site occupation are challenging for computational studies due to an exponential scaling of the configuration space. We herein present a grand-cano…
First-principles theory of electrochemical capacitance
Tobias Binninger
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance hav…
Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sébastien Filhol +1
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes fo…
Piecewise Non-Linearity and Capacitance in the Joint Density Functional Theory of Extended Interfaces
Tobias Binninger
The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes.…
The solid-state Li-ion conductor LiTaO: A combined computational and experimental study
Leonid Kahle, Xi Cheng, Tobias Binninger +8
We study the oxo-hexametallate LiTaO with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of 0.29 eV a…
Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme
Aris Marcolongo, Tobias Binninger, Federico Zipoli +1
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which…
Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
Tobias Binninger, Aris Marcolongo, Matthieu Mottet +2
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts…
Nonlinear quantum transport of light in a cold atomic cloud
Tobias Binninger, Vyacheslav N. Shatokhin, Andreas Buchleitner +1
We outline the non-perturbative theory of multiple scattering of resonant, intense laser light off a dilute cloud of cold atoms. A combination of master equation and diagrammatic t…