2 papers
cond-mat.mtrl-sci2025
Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics
Samuel J. Magorrian, Ljiljana Stojanović, Lara Kabalan +4
Ultra-high temperature ceramics (UHTCs) represent a class of crystalline materials for extreme environments. They can withstand extremely high temperatures but are mechanically dif…
cs.CE2016
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti +5
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajector…