Article (Scientific journals)
Hard numbers for large molecules: Toward exact energetics for supramolecular systems
Ambrosetti, A.; Alfè, D.; Distasio, R. A. et al.
2014In Journal of Physical Chemistry Letters, 5 (5), p. 849-855
Peer Reviewed verified by ORBi
 

Files


Full Text
Hard Numbers for Large Molecules: Towards Exact Energetics for Supramolecular Systems.pdf
Publisher postprint (1.91 MB)
Request a copy

All documents in ORBilu are protected by a user license.

Send to



Details



Keywords :
Monte Carlo; Schrödinger equation; Dinger equation; Electrostatic attractions; Hydrophobic interactions; Non-covalent; Van der waals; Binding energy; Cationic surfactants; Dispersions; Hydrogen bonds; Hydrophobic chromatography; Hydrophobicity; Ions; Monte Carlo methods; Van der Waals forces; Supramolecular chemistry
Abstract :
[en] 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 Schrödinger 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, π-π 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. © 2014 American Chemical Society.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-84897585985
Author, co-author :
Ambrosetti, A.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Alfè, D.;  Department of Earth Sciences, London Centre for Nanotechnology, University College, London WC1E6BT, United Kingdom
Distasio, R. A.;  Department of Chemistry, Princeton University, Princeton, NJ 08544, United States
TKATCHENKO, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
External co-authors :
yes
Language :
English
Title :
Hard numbers for large molecules: Toward exact energetics for supramolecular systems
Publication date :
2014
Journal title :
Journal of Physical Chemistry Letters
ISSN :
1948-7185
Publisher :
American Chemical Society, Washington, United States - District of Columbia
Volume :
5
Issue :
5
Pages :
849-855
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
CER - Conseil Européen de la Recherche [BE]
Available on ORBilu :
since 15 March 2016

Statistics


Number of views
77 (3 by Unilu)
Number of downloads
0 (0 by Unilu)

Scopus citations®
 
159
Scopus citations®
without self-citations
117
OpenCitations
 
151
WoS citations
 
155

Bibliography


Similar publications



Contact ORBilu