Irmgard Frank

Hannover, NI 30167, Germany

Last Updated: 09/26/2026

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Found 14 publications

High-throughput screening of single-atom catalysts on defective graphene for advanced lithium-sulfur battery cathodes.

High-throughput screening of single-atom catalysts on defective graphene for advanced lithium-sulfur battery cathodes.

Journal: Journal of colloid and interface science

Published: August 09, 2025

Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study.

Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)

Published: August 02, 2024

On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory.

On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory.

Journal: Molecules (Basel, Switzerland)

Published: July 29, 2024

Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes.

Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes.

Journal: Chemphyschem : a European journal of chemical physics and physical chemistry

Published: March 21, 2024

Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster.

Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster.

Journal: Molecules (Basel, Switzerland)

Published: August 14, 2023

Exploring the dynamics of DNA nucleotides in graphene/h-BN nanopores: insights from ab initio molecular dynamics.

Exploring the dynamics of DNA nucleotides in graphene/h-BN nanopores: insights from ab initio molecular dynamics.

Journal: Physical chemistry chemical physics : PCCP

Published: May 03, 2023

Highly luminescent scintillating hetero-ligand MOF nanocrystals with engineered Stokes shift for photonic applications.

Highly luminescent scintillating hetero-ligand MOF nanocrystals with engineered Stokes shift for photonic applications.

Journal: Nature communications

Published: December 02, 2021

In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides.

In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides.

Journal: Physical chemistry chemical physics : PCCP

Published: November 03, 2021

Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides.

Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides.

Journal: Molecules (Basel, Switzerland)

Published: October 22, 2020

XeOCS: relatively straightforward?

XeOCS: relatively straightforward?

Journal: Physical chemistry chemical physics : PCCP

Published: February 27, 2020

Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study.

Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study.

Journal: The journal of physical chemistry. A

Published: May 12, 2018

Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes.

Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes.

Journal: The journal of physical chemistry. A

Published: January 05, 2018

Showing 1-12 of 14

Last Updated: 09/26/2026