34 citations · 106 across the 14 of their papers we have counts for
4 papers · 1 filter
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration Limit
Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfè
Binary alloy phase diagrams at high pressure are essential for understanding solidification and chemical partitioning in both engineered materials and planetary interiors, yet thei…
Towards viable H storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
Yasmine S. Al-Hamdani, Dario Alfè, Andrea Zen
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO emissions. However, the current storage mechanism of hydrogen molecules in ca…
Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
Kousuke Nakano, Benjamin X. Shi, Dario Alfè +1
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have rep…
Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
Narender Kumar, Shambhu Bhandari, Dario Alfè +2
This investigation demonstrates that the pentagonal PdTe (penta-PdTe) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by a bandgap of 1.87~e…