A theoretical method for calculating magnetic circular dichroism (MCD) of molecules is presented. We examined the numerical accuracy and the stability of the finite perturbation (FP) method and the sum-over-state (SOS) perturbation method. The relativistic effects are shown to be important for the MCD spectra of molecules containing heavy elements. Calculations using the FP and the SOS methods ...

A series of structurally related, acyclic cobalt tetrapyridyl hydrogen evolving catalysts (HEC) were prepared and characterized. The common motif, di(2,2′-bipyridin-6-yl)-methane, was derivatized at the bridging methylene to include a carbonyl group (L1), hydroxy (L2), methyl (L3), 1,1′-biphenyl-2,2′-diyl (L4), phenyl (L5) or pyrid-6-yl group. These compared with known HEC [Co(appy)Br]Br. Photo...

The Br2 and Cl2 interaction with the intrinsic Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical parallel configurations were identified for adsorption. Calculations showed that adsorption of was stronger than on nanosheet. Neither nor could make serious changes to HOMO–LUMO gap (Eg) electrical resistance pristine sheet. By manipulating struc...

Hydrogen-bromine (H2-Br2) redox flow batteries (RFBs) have gained a lot of interest due to their advantages in mitigating the performance shortcomings conventional zinc-bromine and vanadium batteries. Various carbon materials been tested H2-Br2 RFBs as bromine electrodes. However, comparative study among different has not reported literature. This work reports, for first time, an evaluation pap...

In this work we introduce a DG framework for nonlinear elasticity based on Bassi-Rebay (BR2) formulation. The encompasses compressible and incompressible hyperelastic materials is capable of dealing with large deformations. order to achieve stability, combine higher-order lifting operators the BR2 stabilisation term an adaptive strategy which relies Laplace operator penalty parameter spectrum f...