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- 2017
- The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
- 2016
- A practical guide to density matrix embedding theory in quantum chemistry
- 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
- 2015
- Tree tensor network state with variable tensor order: an efficient multireference method for strongly correlated systems
- A comparison of barostats for the mechanical characterization of metal-organic frameworks
- Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function
- 2014
- How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
- Nonvariational orbital optimization techniques for the AP1roG wave function