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Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emp...

Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials...

Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conver...

Materias / palabras clave: Thermoelectric materials; Thermoelectric effect; Materials science; Characterization (materials science); Electricity; Seebeck coefficient; Nanotechnology; Engineering physics; Thermal conductivity; Waste heat; Thermoele...

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

Abstract This article provides a comprehensive review of current research activities that concentrate on one‐dimensional (1D) nanostructures—wires, rods, belts, and tubes—whose lateral dimensions fall anywhere in t...

Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ geometry, size, and functionality can be va...