scholarly journals Spectroscopic, density functional theory, cytotoxicity and antioxidant activities of Sulfasalazine and Naproxen drugs combination

2021 ◽  
pp. 103190
Author(s):  
Yan Cao ◽  
Afrasyab Khan ◽  
Alireza Soltani ◽  
Vahid Erfani-Moghadam ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antioxidant Activities ◽  
Functional Theory

scholarly journals New insights into the competition between antioxidant activities and pro-oxidant risks of rosmarinic acid

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1499-1514
Author(s):  
Dinh Hieu Truong ◽  
Thi Chinh Ngo ◽  
Nguyen Thi Ai Nhung ◽  
Duong Tuan Quang ◽  
Thi Le Anh Nguyen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rosmarinic Acid ◽  
Density Functional ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Functional Theory

Direct and indirect antioxidant activities of rosmarinic acid (RA) based on HOO˙/CH3OO˙ radical scavenging and Fe(iii)/Fe(ii) ion chelation were theoretically studied using density functional theory at the M05-2X/6-311++G(2df,2p) level of theory.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document