@article{discovery1427811,
           title = {Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems},
            year = {2014},
          number = {5},
         journal = {Journal of Physical Chemistry Letters},
           pages = {849 -- 855},
            note = {This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry Letters, copyright {\copyright} American Chemical Society after peer review. To access the final edited and published work see http://dx.doi.org/10.1021/jz402663k},
           month = {March},
          volume = {5},
        abstract = {Noncovalent interactions are ubiquitous in molecular and condensed-phase environments, and hence a reliable theoretical description of these fundamental interactions could pave the way toward a more complete understanding of the microscopic underpinnings for a diverse set of systems in chemistry and biology. In this work, we demonstrate that recent algorithmic advances coupled to the availability of large-scale computational resources make the stochastic quantum Monte Carlo approach to solving the Schr{\"o}dinger equation an optimal contender for attaining "chemical accuracy" (1 kcal/mol) in the binding energies of supramolecular complexes of chemical relevance. To illustrate this point, we considered a select set of seven host-guest complexes, representing the spectrum of noncovalent interactions, including dispersion or van der Waals forces, {\ensuremath{\pi}}-{\ensuremath{\pi}} stacking, hydrogen bonding, hydrophobic interactions, and electrostatic (ion-dipole) attraction. A detailed analysis of the interaction energies reveals that a complete theoretical description necessitates treatment of terms well beyond the standard London and Axilrod-Teller contributions to the van der Waals dispersion energy.},
             url = {http://dx.doi.org/10.1021/jz402663k},
          author = {Ambrosetti, A and Alfe, D and Jr, DRA and Tkatchenko, A},
            issn = {1948-7185}
}