Jonathan E. Mueller
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View article: Fast simulations of X-ray absorption spectroscopy for battery materials on a quantum computer
Fast simulations of X-ray absorption spectroscopy for battery materials on a quantum computer Open
X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting critical information like oxidation states from the experime…
View article: Statistical, Bottom‐Up Model for Chemical Diffusion Based on Atomic Vacancy Sublattice Configurations in Layered Lithium Nickel Oxide Cathode Materials
Statistical, Bottom‐Up Model for Chemical Diffusion Based on Atomic Vacancy Sublattice Configurations in Layered Lithium Nickel Oxide Cathode Materials Open
To investigate the influence of the local environment on Li‐ion diffusivity in layered lithium nickel oxide (Li x NiO 2 ) cathodes, a bottom‐up, multiscale‐modeling approach is applied, utilizing density functional theory (DFT) with correc…
View article: Initial State Preparation for Quantum Chemistry on Quantum Computers
Initial State Preparation for Quantum Chemistry on Quantum Computers Open
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state lik…
View article: Simulating X-ray absorption spectroscopy of battery materials on a quantum computer
Simulating X-ray absorption spectroscopy of battery materials on a quantum computer Open
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…
View article: Initial state preparation for quantum chemistry on quantum computers
Initial state preparation for quantum chemistry on quantum computers Open
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state lik…
View article: Quantum simulation of battery materials using ionic pseudopotentials
Quantum simulation of battery materials using ionic pseudopotentials Open
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane wave…
View article: Quantum simulation of battery materials using ionic pseudopotentials
Quantum simulation of battery materials using ionic pseudopotentials Open
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane wave…
View article: Which insights can gas diffusion electrode half-cell experiments give into activity trends and transport phenomena of membrane electrode assemblies?
Which insights can gas diffusion electrode half-cell experiments give into activity trends and transport phenomena of membrane electrode assemblies? Open
This work highlights how the different environment of the catalyst in GDE and MEA evaluation results in different trends of catalyst layer activity towards the oxygen reduction reaction being observed with both techniques.
View article: Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer Open
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can som…
View article: Introducing Agility into the Processes of Manufacturing Companies: A Method for Evaluating Success, Support and Applicability
Introducing Agility into the Processes of Manufacturing Companies: A Method for Evaluating Success, Support and Applicability Open
Agile approaches are increasingly being used in appropriate use cases for the development of mechatronic systems.In the process of implementing agile elements in the development processes, the question of the success of the transformation …
View article: Effects of carbon impurities on the performance of silicon as an anode material for lithium ion batteries: An <i>ab initio</i> study
Effects of carbon impurities on the performance of silicon as an anode material for lithium ion batteries: An <i>ab initio</i> study Open
Silicon is widely used in the semiconductor industry and has recently become very attractive as a lithium ion battery anode due to its high capacity. However, volume changes associated with repeated lithiation–delithiation cycles expose fr…
View article: The influence of platinum surface oxidation on the performance of a polymer electrolyte membrane fuel cell—probing changes of catalytically active surface sites on a polycrystalline platinum electrode for the oxygen reduction reaction
The influence of platinum surface oxidation on the performance of a polymer electrolyte membrane fuel cell—probing changes of catalytically active surface sites on a polycrystalline platinum electrode for the oxygen reduction reaction Open
To obtain fundamental insights into the performance of polymer electrolyte membrane (PEM) fuel cells, we perform a parallel investigation of the influence of platinum surface oxide (PtO) formation on the electrocatalytic activity toward th…
View article: Direct Integration of Strained‐Pt Catalysts into Proton‐Exchange‐Membrane Fuel Cells with Atomic Layer Deposition
Direct Integration of Strained‐Pt Catalysts into Proton‐Exchange‐Membrane Fuel Cells with Atomic Layer Deposition Open
The design and fabrication of lattice‐strained platinum catalysts achieved by removing a soluble core from a platinum shell synthesized via atomic layer deposition, is reported. The remarkable catalytic performance for the oxygen reduction…
View article: ReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon
ReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon Open
Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities in…
View article: CCDC 1506859: Experimental Crystal Structure Determination
CCDC 1506859: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …