scholarly journals Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties

Molecules ◽  
2015 ◽  
Vol 20 (11) ◽  
pp. 19914-19928 ◽  
Author(s):  
Mnaza Noreen ◽  
Nasir Rasool ◽  
Yasmeen Gull ◽  
Muhammad Zubair ◽  
Tariq Mahmood ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antimicrobial Activities ◽  
Urease Inhibition ◽  
Functional Theory

Molecular Modeling, Density Functional Theory, ADME Prediction and Antimicrobial Activity Studies of 2-(substituted)oxazolo[4,5-b]pyridine Derivatives

2021 ◽  
Author(s):  
Ismail Celik ◽  
Meryem Erol ◽  
Gulcan Kuyucuklu
Keyword(s):  
Density Functional Theory ◽  
Antimicrobial Activity ◽  
Molecular Modeling ◽  
Density Functional ◽  
Antimicrobial Activities ◽  
Drug Resistant ◽  
Pyridine Derivatives ◽  
Functional Theory ◽  
Adme Prediction ◽  
Microdilution Method

In this study, the antimicrobial activities of previously synthesized 2-(substituted)oxazolo[4,5-b]pyridine derivatives on six bacteria, their twelve drug-resistant isolates, one fungus and two drug-resistant isolates were investigated by microdilution method. P6...

scholarly journals Synthesis, density functional theory (DFT) studies and urease inhibition activity of chiral benzimidazoles

Heliyon ◽  
2020 ◽  
Vol 6 (10) ◽  
pp. e05187
Author(s):  
Hasil Aman ◽  
Naghmana Rashid ◽  
Zaman Ashraf ◽  
Aamna Bibi ◽  
Hsin-Tsung Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Urease Inhibition ◽  
Dft Studies ◽  
Inhibition Activity ◽  
Functional Theory ◽  
Urease Inhibition Activity

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
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