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- 2018
- T3NS : three-legged tree tensor network states
- The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
- 2017
- The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
- Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes
- Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
- 2016
- A practical guide to density matrix embedding theory in quantum chemistry
- Improving the force field description of tyrosine-choline cation-π interactions : QM investigation of phenol-N(Me)₄⁺ interactions
- Minimal basis iterative stockholder : atoms in molecules for force-field development
- When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
- eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations