An Open Environment to Support the Development of Computational Chemistry Solutions

2009 ◽  
Author(s):  
Bernardo Palacios Bejarano ◽  
Irene Luque Ruiz ◽  
Miguel Ángel Gómez-Nieto ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Computational Chemistry ◽  
Open Environment

Use of ontological analysis for competence evaluation of scientists in a particular subject domain

2016 ◽  
pp. 081-096
Author(s):  
J.V. Rogushina ◽  
Keyword(s):  
Scientific Activity ◽  
Subject Domain ◽  
Semantic Matching ◽  
Research Project ◽  
Open Environment ◽  
Competence Evaluation ◽  
The Subject ◽  
Ontological Analysis ◽  
Use Of Knowledge ◽  
The Web

Objective methods for competence evaluating of scientists in the subject domain pertinent to the specific scientific product – research project, publication, etc. are proposed. These methods are based on the semantic matching of the description of scientific product and documents that confirm the competence of its authors or experts in the domain of this product. In addition, the use of knowledge acquired from the Web open environment – Wiki-resources, scientometric databases, organization official website, domain ontologies is proposed. Specialized ontology of scientific activity which allows to standardize the terminological base for describing the qualifications of researchers is developed.

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

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.

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