The quantum chemical study of the title compound has been performed within the

density functional theory with Becke's three parameter hybrid exchange functional with Lee-Yang-Parr correlation functional (B3LYP) employing 6-311G(d,p) and 6-311++G(2d,2p) basis sets.

Chemists and physicists contributed 25 papers to a virtual conference on applications of

density functional theory that was organized online during August 2017.

All the calculations in this work were implemented by using the Cambridge Serial Total Energy Package (CASTEP) Code [12, 13], which are based on the

density functional theory (DFT) [14].

In this contribution,

density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to model PBDTTBT to rationalize the relationship between the experimentally observed properties and the structural features in polymer BHJ.

Yang, "

Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets," International Journal of Hydrogen Energy, vol.

Neese, "Prediction of molecular properties and molecular spectroscopy with

density functional theory: from fundamental theory to exchange-coupling," Coordination Chemistry Reviews, vol.

Full unconstrained geometry optimizations were carried out at the

density functional theory (DFT) using Becke's three-parameter hybrid method and the Lee-Yang-Parr correlation functional (B3LYP) with the 6-31++G(d,p) basis set [23].

The aim of this paper is to study the behaviour of caffeine against the hydrochloric acid corrosion of aluminium, using mass loss method and

density functional theory calculations.

Langenaeker, "Conceptual

density functional theory," Chemical Reviews, vol.

Pyrolysis mechanisms of quinoline and isoquinoline with

density functional theory. Chinese J.

Langreth, "Van der Waals interactions in

density functional theory," in Electronic

Density Functional Theory, pp.

Adamo, "

Density functional theory analysis of the structural and electronic properties of Ti[O.sub.2] rutile and anatase polytypes: performances of different exchange-correlation functionals," Journal of Chemical Physics, vol.