Search for: All records

Creators/Authors contains: "Shinde, Ravindra"

« Prev Next »

Total Resources

2

Resource Type
Conference Paper

0

Conference Proceeding

0

Dataset

0

Journal Article

2

Workshop Report

0

Availability
Full Text / Resource Available

2

Citation Only

0

Save Results
Excel (limit 2000)
CSV (limit 5000)
XML (limit 5000)

Have feedback or suggestions for a way to improve these results?
!

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

https://doi.org/10.1016/j.jhazmat.2021.127026

Yamijala, Sharma S.R.K.C. ; Shinde, Ravindra ; Hanasaki, Kota ; Ali, Zulfikhar A. ; Wong, Bryan M. ( February 2022 , Journal of Hazardous Materials)
null (Ed.)
Full Text Available
Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

https://doi.org/10.1039/C9CP06797C

Yamijala, Sharma S. ; Shinde, Ravindra ; Wong, Bryan M. ( April 2020 , Physical Chemistry Chemical Physics)

Per- and polyfluoroalkyl substances (PFASs) are synthetic chemicals that are harmful to both the environment and human health. Using self-interaction-corrected Born–Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons. In particular, we show that the initial phase of the degradation involves the transformation of an alkane-type C–C bond into an alkene-type CC bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.
more » « less
Full Text Available