First‐principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior

2021 ◽  
Author(s):  
Vikas Khatri ◽  
Harender S. Dhattarwal ◽  
Hemant K. Kashyap ◽  
Gurmeet Singh
Keyword(s):  
Theoretical Investigation ◽  
First Principles

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

2020 ◽  
Vol 10 (24) ◽  
pp. 8465-8472
Author(s):  
Xiting Wang ◽  
Huan Niu ◽  
Yuanshuang Liu ◽  
Chen Shao ◽  
John Robertson ◽  
...  
Keyword(s):  
Graphene Sheet ◽  
Theoretical Investigation ◽  
First Principles ◽  
Co2 Reduction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

Theoretical investigation on first-principles electronic and thermal properties of some CdRE intermetallics

2012 ◽  
Vol 407 (2) ◽  
pp. 198-203 ◽  
Author(s):  
Vipul Srivastava ◽  
Afroj A. Khan ◽  
M. Rajagopalan ◽  
Sankar P. Sanyal
Keyword(s):  
Thermal Properties ◽  
Theoretical Investigation ◽  
First Principles

scholarly journals Femtosecond Photodesorption of Small Molecules from Surfaces: A Theoretical Investigation from First Principles

2003 ◽  
Vol 90 (11) ◽  
Author(s):  
Christiane P. Koch ◽  
Thorsten Klüner ◽  
Hans-Joachim Freund ◽  
Ronnie Kosloff
Keyword(s):  
Small Molecules ◽  
Theoretical Investigation ◽  
First Principles

First principles studies of Fe-doped Cu2S – Theoretical investigation

2019 ◽  
Vol 334 ◽  
pp. 36-42 ◽  
Author(s):  
Andrzej Mikuła ◽  
Andrzej Koleżyński
Keyword(s):  
Theoretical Investigation ◽  
First Principles
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