In this paper, we present a systematic study of the effects of p- and n-doping in small molecules on the voltage and capacity of organic electrode materials for electrochemical batteries. In particular, coronene, phenalene derivatives as well as disodium terephthalate and related fused ring derivatives, representing often used building blocks in organic electrode materials, are chosen as model ...

The electron transport through molecules in molecular devices is typically influenced by the nature of the interfaces with the contacting electrodes and by the interactions between neighbouring molecules. It is a major goal of molecular electronics to adjust the electronic function of a molecular device by tailoring the intrinsic molecular properties and the interfacial and intermolecular inter...

Let G be a simple graph with vertex set V(G) {v1,v2 ,...vn} . For every vertex i v , ( ) i  v represents the degree of vertex i v . The h-th order of Randić index, h R is defined as the sum of terms 1 2 1 1 ( ), ( )... ( ) i i ih  v  v  v  over all paths of length h contained (as sub graphs) in G . In this paper , some bounds for higher Randić index and a method for computing the higher R...

An exhaustive computational study at the M05-2X/cc-pVDZ level which explores the binding possibilities of cations (Li(+), Na(+), K(+) and Cu(+)) to the concave and convex sides of the hub and rim rings of prototypical buckybowls, sumanene (C(21)H(12)) and corannulene (C(20)H(10)), has been carried out. Five distinct minima on the potential energy surface of sumanene and four on the potential en...

Photosensitization properties of coronene-purine (Cor-P) hybrids for photodynamic therapy (PDT) have been investigated in this work. Eight hybrid Cor-P models have been designed by the additional of adenine (A) and guanine (G) nucleobase to Cor species. The evaluated absorption and emission energies indicated that the singular models are not good at all for PDT process whereas their hybrid mode...

We introduce extended density matrix embedding theory (EDMET), a static quantum explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more traditional one-body methods, namely lack screening treatment longer-range interactions. algebraic zero-temperature augments interacting cluster model minimal number bosons from d...

We report the first experimental measurement of the near-threshold photoionization spectra of polycyclic aromatic hydrocarbon clusters made of pyrene C16H10 and coronene C24H12, obtained using imaging photoelectron-photoion coincidence spectrometry with a VUV synchrotron beamline. The experimental results of the ionization energy are compared to calculated ones obtained from simulations using d...