Materials Science and Chemistry

Understanding and being able to manipulate material properties at the atomic level is important for the development of new technologies such as better batteries, smaller, more efficient computer chips, and more effective methods for generating and moving power. Supercomputing enables researchers to simulate the atomic-scale interactions in materials that determine their properties.

The following is a list of recent reports submitted by users of HLRS's high-performance computing systems describing their scientific interests and research results.

User research reports

All news

Defect Engineering in Two-Dimensional Materials: Insight from Atomistic Simulations

Defect Engineering in Two-Dimensional Materials: Insight From Atomistic Simulations

Validating CFD with Large-scale Molecular Dynamics Simulations

Defect-Induced Phenomena in Perovskites under Realistic External Conditions (DEFTD)

Computational Chemistry for Advanced Functionalization of Inorganic Surfaces

Granulation and Faraday Waves in Driven Quantum Systems

Molecular Dynamics Simulations of Al-Mg-Alloys

Frequency-Dependent Dielectric Polarizability of Nanocolloids and Polyelectrolytes in Electric Fields

Two-Dimensional Inorganic Materials Under Electron Beam: Insights from Advanced First-Principles Calculations

Emergent Locality in Quantum Systems with Long Range Interactions

Sulfur in Ethylene Epoxidation on Silver