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Understanding the relationship between the crystal structure, chemical bonding, and lattice dynamics is crucial for the design of materials with low thermal conductivities, which are essential in fields as diverse as thermoelectrics, thermal barrier coatin ...
The exposure of graphene to O-3 results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density ...
We present the very first density functional theory and dynamical meanfield theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at250, 300, and 450 nm were observed, in line with experimental measurements. Spin mult ...
