79 citations · 107 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2014★ 28 cited
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert +2
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework re…
physics.geo-ph2012★ 79 cited
Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth's deep mantle
Volker Haigis, Mathieu Salanne, Sandro Jahn
We report lattice thermal conductivities of MgO and MgSiO3 in the perovskite and post-perovskite structures at conditions of the Earth's lower mantle, obtained from equilibrium mol…