339 citations · 947 across the 22 of their papers we have counts for
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physics.chem-ph2021
Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations
Björn Kirchhoff, Elvar Örn Jónsson, Asmus Ougaard Dohn +2
The scattering-adapted flexible inner region ensemble separator (SAFIRES) is a partitioning scheme designed to divide a simulation cell into two regions to be treated with differen…
physics.chem-ph2018★ 27 cited
Density functional theory calculations and thermodynamic analysis of the forsterite (010) surface
Ming Geng, Hannes Jónsson
The stability of possible termination structures for the (010) surface of forsterite, , is studied using a density functional theory (DFT) based thermodynamic approach…
physics.chem-ph2017★ 48 cited
Minimum energy path calculations with Gaussian process regression
Olli-Pekka Koistinen, Emile Maras, Aki Vehtari +1
The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mech…