Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry

2020 ◽  
pp. 473-486
Author(s):  
Rafael Dolezal ◽  
Katerina Fronckova ◽  
Ayca Kirimtat ◽  
Ondrej Krejcar
Keyword(s):  
Computational Complexity ◽  
Computational Chemistry

Bipolar Abstract Argumentation with Dual Attacks and Supports

2020 ◽  
Author(s):  
Nico Potyka
Keyword(s):  
Computational Complexity ◽  
Decision Problems ◽  
Abstract Argumentation ◽  
Stable Semantics ◽  
Support Relations ◽  
Support Relationships ◽  
Computational Properties ◽  
Inherent Tendency

Bipolar abstract argumentation frameworks allow modeling decision problems by defining pro and contra arguments and their relationships. In some popular bipolar frameworks, there is an inherent tendency to favor either attack or support relationships. However, for some applications, it seems sensible to treat attack and support equally. Roughly speaking, turning an attack edge into a support edge, should just invert its meaning. We look at a recently introduced bipolar argumentation semantics and two novel alternatives and discuss their semantical and computational properties. Interestingly, the two novel semantics correspond to stable semantics if no support relations are present and maintain the computational complexity of stable semantics in general bipolar frameworks.

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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