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- 2018
- Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
- Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
- 2017
- Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
- The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
- 2016
- eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
- Minimal basis iterative stockholder : atoms in molecules for force-field development
- The ReaxFF reactive force-field : development, applications and future directions
- An explicit approach to conceptual density functional theory descriptors of arbitrary order
- When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
- Is the error on first-principles volume predictions absolute or relative?