Asset Details
Do you wish to reserve the book?
Understanding the liquid states of cyclic hydrocarbons containing N, O, and S atoms via the 3D-RISM-KH molecular solvation theory
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
Understanding the liquid states of cyclic hydrocarbons containing N, O, and S atoms via the 3D-RISM-KH molecular solvation theory
Do you wish to request the book?
Understanding the liquid states of cyclic hydrocarbons containing N, O, and S atoms via the 3D-RISM-KH molecular solvation theory
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
Understanding the liquid states of cyclic hydrocarbons containing N, O, and S atoms via the 3D-RISM-KH molecular solvation theory
2022
Overview
The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the theory in solvation free energy (SFE) calculations of solutes in select solvents. The computed solvent site distribution profiles were compared with the all-atom molecular dynamics (MD) simulations, showing comparable performances. The computational results were compared against the structural parameters for liquids, whenever available, as well as against the experimental SFEs. The liquids are found to have local ordered structures held together via weak interactions in both the RISM and MD simulations. The 3D-RISM-KH computed SFEs are in good agreement with the benchmark values for the tetrahydrothiophene-S,S-dioxide, and showed comparatively larger deviations in the case of the SFEs in the tetrahydrofuran continuum.
Publisher
MDPI,MDPI AG
