PSI4Education: Computational Chemistry Labs Using Free Software

Author(s):  
Ryan C. Fortenberry ◽  
Ashley Ringer McDonald ◽  
Tricia D. Shepherd ◽  
Matthew Kennedy ◽  
C. David Sherrill
Author(s):  
Gustavo Poot Tah ◽  
Erika Llanes Castro ◽  
José Luis López Martínez ◽  
Victor Chi Pech

This paper presents the design and development of a mobile application that uses QR codes for the inventory control of a computer center. This application was developed to support the administration of the computer center of the Multidisciplinary Unit Tizimin, with the aim to reduce costs and time of searching for articles when making an inventory, by leveraging the capabilities of smartphones and tablets. The implementation of the system was carried out using free software.


2019 ◽  
Author(s):  
Kristina Eriksen ◽  
Bjarne Nielsen ◽  
Michael Pittelkow

<p>We present a simple procedure to make an augmented reality app to visualize any 3D chemical model. The molecular structure may be based on data from crystallographic data or from computer modelling. This guide is made in such a way, that no programming skills are needed and the procedure uses free software and is a way to visualize 3D structures that are normally difficult to comprehend in the 2D space of paper. The process can be applied to make 3D representation of any 2D object, and we envisage the app to be useful when visualizing simple stereochemical problems, when presenting a complex 3D structure on a poster presentation or even in audio-visual presentations. The method works for all molecules including small molecules, supramolecular structures, MOFs and biomacromolecules.</p>


2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.


SCRIPT-ed ◽  
2004 ◽  
pp. 636-638 ◽  
Author(s):  
Maureen O'Sullivan
Keyword(s):  

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