broken symmetry approach
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Enhancement of Second-Order Nonlinear Optical Properties of Centrosymmetric Ferrocenyl Borasiloxane by a Broken-Symmetry Approach

2021 ◽  
Vol 125 (16) ◽  
pp. 8732-8740
Author(s):  
Thamodharan Viswanathan ◽  
Mohan Gopalakrishnan ◽  
Krishnan Thirumoorthy ◽  
Muthuramalingam Prakash ◽  
Nallasamy Palanisami
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Broken Symmetry ◽  
Symmetry Approach ◽  
Broken Symmetry Approach

A broken symmetry approach for the modeling and analysis of antiparallel diodes-based chaotic circuits: a case study

2020 ◽  
Vol 104 (2) ◽  
pp. 205-227
Author(s):  
Leandre Kamdjeu Kengne ◽  
Herve Thierry Kamdem Tagne ◽  
Adelaide Nicole Kengnou Telem ◽  
Justin Roger Mboupda Pone ◽  
Jacques Kengne
Keyword(s):  
Broken Symmetry ◽  
Modeling And Analysis ◽  
Symmetry Approach ◽  
Chaotic Circuits ◽  
Antiparallel Diodes ◽  
Broken Symmetry Approach

scholarly journals Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes

2020 ◽  
pp. 71-71
Author(s):  
Matija Zlatar ◽  
Filip Vlahovic ◽  
Dragana Mitic ◽  
Mario Zlatovic ◽  
Maja Gruden
Keyword(s):  
Magnetic Properties ◽  
Exchange Coupling ◽  
Density Functional ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
Binuclear Complexes ◽  
Coupling Constant ◽  
Symmetry Approach ◽  
Experimental Values ◽  
Broken Symmetry Approach

In the present work, we examine the magnetic properties of 8 "endto-end" thiocyanato, and 3 "end-to-end" cyanato double bridged Ni(II) binuclear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato bridged complexes exhibit weak antiferromagnetic coupling. Therefore, it is a challenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different Density Functional Approximations with different flavors are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the Broken-Symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to experimental values for the entire set of examined complexes. Furthermore, the magneto-structural correlation rationalizes the results.

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