Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 5, Pages 849-855Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz402663k
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Funding
- European Research Council (ERC Starting Grant VDW-CMAT)
- Office of Science of the U.S. Department of Energy (DOE) [DEAC05-00OR22725]
- Department of Energy [DE-SC0005180]
- EPSRC [EP/K038249/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K038249/1] Funding Source: researchfish
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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 Schrodinger 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, pi-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.
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