New Functional Materials and Structure Science

"Science and engineering of natural materials: merging structure and materials".

The structural science of functional materials

The growing complexity of functional materials and the major challenges this poses to structural science are discussed. The diversity of structural materials science and the contributions that computation is making to the field are highlighted.

Density functional theory in materials science

Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but stro...

Structure-based design of functional amyloid materials.

Amyloid fibers, once exclusively associated with disease, are acquiring utility as a class of biological nanomaterials. Here we introduce a method that utilizes the atomic structures of amyloid peptides, to design materials with versatile applications. As a model application, we designed amyloid fibers capable of capturing carbon dioxide from flue gas, to address the global problem of excess an...

Structure and Bonding in Crystalline Materials: A Textbook for Materials Science and Engineering Students

A textbook has been prepared for an entry level Materials Science and Engineering graduate course on structure and bonding in crystalline materials. The course is intended to serve as a foundation for other graduate courses by providing techniques to understand crystal structures and the cohesive forces that stabilize them. The intrinsically connected topics of structure and bonding are present...