Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation

2021 ◽  
Vol 95 (13) ◽  
pp. 2637-2642
Author(s):  
Reza Ghiasi ◽  
Erfan Tajik Ranjbar
Keyword(s):  
Computational Investigation ◽  
Cluster A ◽  
Nano Cluster

Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation

2021 ◽  
Vol 95 (S2) ◽  
pp. S323-S330
Author(s):  
Asma Amiri ◽  
Reza Ghiasi ◽  
Karim Zare ◽  
Reza Fazaeli
Keyword(s):  
Computational Investigation ◽  
Cluster A ◽  
Nano Cluster

The interaction between carboplatin anticancer drug and B12N12 nano-cluster: A computational investigation

2021 ◽  
pp. 1-10
Author(s):  
Mozhdeh Shabani ◽  
Reza Ghiasi ◽  
Karim Zare ◽  
Reza Fazaeli
Keyword(s):  
Charge Transfer ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Computational Investigation ◽  
Charge Decomposition Analysis ◽  
Bonding Interaction ◽  
Extended Charge ◽  
Cluster A ◽  
Nano Cluster

This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also, Shubin Liu’s energy decomposition analysis (EDA-SBL) is used to study the source of energy differences between various isomers of B12N12  ...  carboplatin complex. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt-B and Pt-N bonds within B12N12  ...  carboplatin complex.

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
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