scholarly journals Closed Shell Iron(IV) Oxo Complex with an Fe–O Triple Bond: Computational Design, Synthesis, and Reactivity

2020 ◽  
Vol 59 (51) ◽  
pp. 23137-23144
Author(s):  
Erik Andris ◽  
Koen Segers ◽  
Jaya Mehara ◽  
Lubomír Rulíšek ◽  
Jana Roithová
2020 ◽  
Vol 132 (51) ◽  
Author(s):  
Erik Andris ◽  
Koen Segers ◽  
Jaya Mehara ◽  
Lubomír Rulíšek ◽  
Jana Roithová

2020 ◽  
Vol 132 (51) ◽  
pp. 23337-23344
Author(s):  
Erik Andris ◽  
Koen Segers ◽  
Jaya Mehara ◽  
Lubomír Rulíšek ◽  
Jana Roithová

2018 ◽  
Vol 10 (43) ◽  
pp. 5214-5226 ◽  
Author(s):  
Farideh Ganjavi ◽  
Mehdi Ansari ◽  
Maryam Kazemipour ◽  
Leila Zeidabadinejad

A magnetic MIP for the selective extraction of buprenorphine (BUP) from real plasma and urine samples and tablets based on computational design as a novel procedure has been developed.


Author(s):  
ADITYA SOMAN ◽  
SWAPNIL PADHYE ◽  
MATTHEW I. CAMPBELL

The design of sheet metal components is perhaps one of the more challenging concurrent activities for design and manufacturing engineers. To aid this design process, a method is developed to encapsulate the constraints of sheet metal that make designing such components a tedious and iterative procedure. This project involves the implementation and testing of a geometric representation scheme for building feasible sheet metal components through the use of 17 grammar rules that capture manufacturing operations like cutting and bending. The implemented system has benefits both as a user interaction tool and as the basis for a computational design synthesis approach for designing sheet metal components. An example of a constructed sheet metal component is shown along with the method for invoking the sheet metal grammar to create this component.


2019 ◽  
Vol 10 (2) ◽  
pp. 896-908
Author(s):  
Raghava Doonaboyina ◽  
Abhilasha Mittal ◽  
Sridhar Babu Gummadi

Benzofuranone is a bicyclic ring where a benzene ring fused with a furanone. Computation chemistry plays a major role in the development of new lead molecules. Computational tools docking, virtual screening, ADMET prediction are utilised in the identification of new lead molecules. Synthetic chemistry plays a major in developing a series of potent anti-cancer agents. Benzofuranone was synthesized by reacting benzene diols, and triols with bromo phenyl acetonitrile yielded an imine derivative are converted to a ketone with treatment with hydrochloric acid then cyclised with sodium acetate. The compounds identity and purity were confirmed by spectral and analytical methods. Benzofuranone derivatives are screened antineoplastic activity was performed against human skin cancer cell line G361 at micro molecular concentrations. The compounds IA, IB, ID, IE, IF, was found to be with potent activity.


Author(s):  
Matthew I. Campbell ◽  
Advait Limaye

This paper presents some key extensions to a representation for electromechanical components that is sufficiently detailed enough to provide for the automated construction of new design configurations. The extensions, shown here, build upon a representation that is both formal and implemented, and can handle the interactions between components even if such interactions represent only partial configurations. The results of these new additions elucidate the power and flexibility of this functional representation for electromechanical components. The method can be used as an interactive tool to allow an engineering designer to explore new design concepts or can be combined with additional software tools to achieve a computational design synthesis approach to topological design problems. The inclusion of function sharing, component layout, and qualitative dynamics achieve a closer approach to how the human mind represents components.


Sign in / Sign up

Export Citation Format

Share Document