Towards the crystal structure of thymine: An intermolecular force field development and parallel global cluster optimizations
A Tekin - The Journal of Chemical Physics, 2019 - pubs.aip.org
A new ab initio potential for the thymine dimer has been developed by using a combination
of density functional theory and symmetry-adapted perturbation theory (DFT-SAPT). It has …
of density functional theory and symmetry-adapted perturbation theory (DFT-SAPT). It has …
Adenine dimer on the pure and bimetallic nanosurfaces of Au and Ag metals: Hydrogen bonding on metal nanosurfaces
H Farrokhpour, M Ghandehari - Computational Materials Science, 2020 - Elsevier
In this work, the effect of metal nanosurfaces including Au, Au/Ag, Ag, and Ag/Au on the
strength of interaction and hydrogen bonds between two adenine (ADE) molecules has …
strength of interaction and hydrogen bonds between two adenine (ADE) molecules has …
[CITATION][C] Symmetry-adapted perturbation theory potentials for DNA bases
A Karatosun - Bilişim Enstitüsü