The mechanism of photoconversion of cyclic dinitrone to oxaziridine and dioxaziridine: A computational investigation of an experimentally reported photochemical reaction

2021 ◽  
Author(s):  
Sindhuja Sen ◽  
Dilawar Singh Sisodiya ◽  
Anjan Chattopadhyay
Keyword(s):  
Photochemical Reaction ◽  
Computational Investigation

Computational Investigation of Photochemical Reaction Mechanisms

ChemInform ◽  
2006 ◽  
Vol 37 (34) ◽  
Author(s):  
Lluis Blancafort ◽  
Francois Ogliaro ◽  
Massimo Olivucci ◽  
Michael A. Robb ◽  
Michael J. Bearpark ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Photochemical Reaction ◽  
Computational Investigation

Computational Investigation of Photochemical Reaction Mechanisms

2005 ◽  
pp. 31-110 ◽  
Author(s):  
Massimo Olivucci ◽  
Llu√çS Blancafort ◽  
Adalgisa Sinicropi ◽  
Fran√áOis Ogliaro ◽  
Michael Bearpark ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Photochemical Reaction ◽  
Computational Investigation

COMPUTATIONAL INVESTIGATION OF DIMPLE EFFECTS ON HEAT TRANSFER AND FRICTION FACTOR IN A LAMILLOY COOLING STRUCTURE

2015 ◽  
Vol 22 (2) ◽  
pp. 147-175 ◽  
Author(s):  
Lei Luo ◽  
Chenglong Wang ◽  
Lei Wang ◽  
Bengt Sunden ◽  
Songtao Wang
Keyword(s):  
Heat Transfer ◽  
Friction Factor ◽  
Computational Investigation

In silico ADME, Bioactivity and Toxicity Parameters Calculation of Some Selected Anti-Tubercular Drugs

2016 ◽  
Vol 6 (6) ◽  
pp. 77 ◽  
Author(s):  
Shashank Shekhar Mishra ◽  
Chandra Shekhar Sharma ◽  
Hemendra Pratap Singh ◽  
Harshda Pandiya ◽  
Neeraj Kumar
Keyword(s):  
Antibiotic Resistance ◽  
In Silico ◽  
Bacillus Calmette Guerin ◽  
Computational Investigation ◽  
Pharmacological Profile ◽  
In Silico Toxicity ◽  
Is Development ◽  
Potent Drug ◽  
Minimal Resistance ◽  
Parameters Calculation

Tuberculosis, one of the most frequent infectious diseases, is caused by a mycobacterium tuberculosis bacteria and it infects several hundred million people each year, results in several million deaths annually. Because there is development of antibiotic resistance, the disease becomes incurable. So, in the absence of effective and potent drug with minimal resistance problems, the mortality rate increases annually. In this computational investigation, we performed In-silico ADME, bioactivity and toxicity parameters calculation of some selected anti-tuberculosis agents. To design a new molecule having good pharmacological profile, this study will provide the lead information.Key Words: Tuberculosis (TB), Bacillus Calmette-Guerin vaccine, TPSA, In Silico toxicity

Experimental and computational investigation of supersonic impinging jets

AIAA Journal ◽  
2002 ◽  
Vol 40 ◽  
pp. 599-609 ◽  
Author(s):  
F. S. Alvi ◽  
J. A. Ladd ◽  
W. Bower
Keyword(s):  
Impinging Jets ◽  
Computational Investigation

Initial Computational Investigation Toward Passive Transition Delay Using a Phononic Subsurface

2021 ◽  
Author(s):  
Caleb J. Barnes ◽  
Carson L. Willey ◽  
Kevin Rosenberg ◽  
Albert Medina ◽  
Abigail T. Juhl
Keyword(s):  
Computational Investigation ◽  
Passive Transition ◽  
Transition Delay
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