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• W2442156911 endingPage "5196" @default.
• W2442156911 startingPage "5182" @default.
• W2442156911 abstract "A multilevel approach is presented to assess the ability of several popular dispersion corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to reliably describe two-body interaction potential energy surfaces (IPESs). To this end, the automated Picky procedure ( Cacelli et al. J. Comput. Chem. 2012 , 33 , 1055 ) was exploited, which consists in parametrizing specific intermolecular force fields through an iterative approach, based on the comparison with quantum mechanical data. For each of the tested functionals, the resulting force field was employed in classical Monte Carlo and Molecular Dynamics simulations, performed on systems of up to 1000 molecules in ambient conditions, to calculate a number of condensed phase properties. The comparison of the resulting structural and dynamic properties with experimental data allows us to assess the quality of each IPES and, consequently, even the quality of the DFT functionals. The methodology is tested on the benzene dimer, commonly used as a benchmark molecule, a prototype of aromatic interactions. The best results were obtained with the CAM-B3LYP-D3 functional. Besides assessing the reliability of DFT functionals in describing aromatic IPESs, this work provides a further step toward a robust protocol for the derivation of sound force field parameters from quantum mechanical data. This method can be relevant in all those cases where standard force fields fail in giving accurate predictions." @default.
• W2442156911 created "2016-06-24" @default.
• W2442156911 creator A5012606306 @default.
• W2442156911 creator A5041799633 @default.
• W2442156911 creator A5072016139 @default.
• W2442156911 date "2015-10-21" @default.
• W2442156911 modified "2023-10-14" @default.
• W2442156911 title "Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions" @default.
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• W2442156911 doi "https://doi.org/10.1021/acs.jctc.5b00642" @default.
• W2442156911 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26574315" @default.
• W2442156911 hasPublicationYear "2015" @default.
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