Accuracy and speedup achieved with the Weighted Active Space Protocol (WASP) for methane activation on titanium carbide. (Figure courtesy of Seal et al.) Catalysts play an indispensable role in modern ...

The choice of simulation methods in computational materials science is driven by a fundamental trade-off: bridging large time- and length-scales with highly accurate simulations at an affordable ...

To advance the development of high-strength polycrystalline metallic materials towards achieving carbon neutrality, it is essential to design materials in which the atomic level control of general ...