The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotr...

The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic state for U@Au14. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au14 mainly origin...

To develop advanced materials for electronic devices, it is of utmost importance to design organic building blocks with tunable functionality and to study their properties at the molecular level. For organic electronic and photovoltaic applications, the ability to vary the nature of charge carriers and so create either electron donors or acceptors is critical. Here we demonstrate that charge ca...

First-principles calculations were performed to study the hydrogen bond in the camphorsulfonic (CSA) acid-doped polyaniline system. The density functional theory (DFT) method was used to calculate the ground-state geometric structure optimization. Meanwhile, the electronic excitation energies and corresponding oscillation strengths of the low-lying electronically excited states were investigate...

The synthesis and characterization of [Cu2(L)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino)propan-2-ol) 1 and of [Cu2(L)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino)propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L)(3,5 prz)] complex was determined by x-ray diffraction. The magneto...

The mechanistic details of 1,2- and 1,4-cycloaddition reactions of acetone, CO(2), and CS(2) to isostructural iridiabenzene, iridiapyrylium, and iridiathiabenzene complexes, as well as their rhodium analogues, were elucidated by density functional theory (DFT) at the PCM/mPW1K/SDB-cc-pVDZ//mPW1K/SDD level of theory. The calculated reaction profiles concur with reported experimental observations...

A comprehensive DFT study of a set of oligo(p-phenylene vinylene) molecules is performed to understand the structural and electronic changes upon functionalization. These changes are rationalized within a model considering frontier molecular orbitals of the p-conjugated system and r-bonding orbital by which the functional group is attached to the host molecule. Two simple scalar quantum chemica...

We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical molecular calculations that take into account electronic correlation effects. The natural distinction between intrinsic and extrinsic localization methods is explained and developed. The advantages and drawbacks of specific methods are discussed in terms of CPU time requi...