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Title: Adhesion Energies of Liquid Hydrocarbon Solvents onto Pt(111), MgO(100), Graphene, and TiO 2 (110) from Temperature-Programmed Desorption Energies
Award ID(s):
2004757
NSF-PAR ID:
10321688
Author(s) / Creator(s):
;
Date Published:
Journal Name:
The Journal of Physical Chemistry C
Volume:
125
Issue:
51
ISSN:
1932-7447
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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  1. Abstract

    We have performed a series of highly accurate calculations between CO2and the 20 naturally occurring amino acids for the investigation of the attractive noncovalent interactions. Different nucleophilic groups present in the amino acid structures were considered (α‐NH2, COOH, side groups), and the stronger binding sites were identified. A database of accurate reference interactions energies was compiled as computed by explicitly‐correlated coupled‐cluster singles‐and‐doubles, together with perturbative triples extrapolated to the complete‐basis‐set limit. The CCSD(F12)(T)/CBS reference values were used for comparing a variety of popular density functionals with different basis sets. Our results show that most density functionals with the triple‐zeta basis set def2‐TZVPP align with the CCSD(F12)(T)/CBS reference values, but errors range from 0.1 kcal/mol up to 1.0 kcal/mol.

     
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