70 citations · 593 across the 36 of their papers we have counts for
3 papers · 1 filter
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
Fragile electron-phonon superconductivity in MnB4 under pressure
Renhai Wang, Shiya Chen, Feng Zheng +7
The origin of pressure-induced superconductivity in MnB4 remains unclear. Here we show that it can be explained by electron-phonon coupling once the structural space is mapped usin…
Disentangling electronic and phononic contributions to high-temperature superconductivity in X2MH6 hydrides
Feng Zheng, Shiya Chen, Zhen Zhang +7
Understanding the factors that control superconductivity is essential for discovering new superconducting materials using high-throughput elemental substitution. Focusing on the re…