Advances in Computational Materials Sciences

Dear Colleagues,

With the advancements of fundamental theories, computational algorithms, and computing hardware, computational methods, such as density functional theories, ab initio quantum computations, molecular dynamics, finite elements, machine learning, etc., have been greatly accelerating materials understanding, manufacturing, and innovation. Numerous applications have been observed in biomedical platforms, hydrocarbon processing, structural design, energy storage and harvesting, etc. This Topic collection focuses on highlighting the most recent advancements in materials science enabled by computational studies. Contributions in conjunction with experimental studies are also highly encouraged. We believe such a collection bears great potential to highlight the interdisciplinary achievements of computational communities and pinpoint future directions that are of broad interest. Thus, it is our pleasure to invite you to submit a manuscript to this collection. The topics of interest include but are not limited to:

• Biomaterials;
• Energy storage and harvesting materials;
• Composite materials;
• Novel 2D materials (e.g., graphene, MXenes, etc.);
• Heavy hydrocarbons;
• Ceramics;
• Quantum mechanics;
• Molecular dynamics;
• Coarse-grained modeling;
• Finite element methods;
• Machine learning.

Dr. Cuiying Jian
Dr. Aleksander Czekanski
Topic Editors