290 citations · 3.3k across the 60 of their papers we have counts for
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Dual quantum locking: Dynamic coupling of hydrogen and water sublattices in hydrogen filled ice
Loan Renaud, Tomasz Poreba, Simone Di Cataldo +7
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice stru…
Reciprocal space temperature-dependent phonons method from ab-initio dynamics
Ibrahim Buba Garba, Tommaso Morresi, Charles Bouillaguet +2
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling tim…
Thermal dependence of the hydrated proton and optimal proton transfer
Félix Mouhat, Matteo Peria, Tommaso Morresi +3
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing i…
High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
Maria Hellgren, Damian Contant, Thomas Pitts +1
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is fo…
Hydrogen phase-IV characterization by full account of quantum anharmonicity
Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula
We devise a framework to compute accurate phonons in molecular crystals even in case of strong quantum anharmonicity. Our approach is based on the calculation of the static limit o…
Quantum phase diagram of high-pressure hydrogen
Lorenzo Monacelli, Michele Casula, Kosuke Nakano +2
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of h…