Journal Article 3 semi-empirical methods DFT 1 QM/MM free-energy perturbation 1 Research Support, Non-U.S. Gov't 1 WFT 1 benchmarks 1 plus ... database 1 generalized eigenvalue problem 1 host-guest systems 1 ligand binding 1 non-Boltzmann Bennett acceptance ratio method 1 octa-acid host 1 quantum mechanics 1 single-step exponential averaging 1 sparse matrices 1 spectrum slicing 1 tight-binding DFT 1 moins ...