The magnetic properties and electronic structures of pure, doped and defective cerium oxide (CeO2) have been studied theoretically by means of ab initio calculations based on the density function theory (DFT) with the hybrid HF/DFT technique named PBE0. Carbon (C), nitrogen (N), phosphorus (P), sulphur (S), lanthanum (La) and praseodymium (Pr) doped in CeO2 and CeO2 containing oxygen vacancies ...

We present the results of calculations on bulk transition metals Rh, Pd, and Pt using the screened hybrid functional YS-PBE0 [F. Tran and P. Blaha, Phys. Rev. B 83, 235118 (2011)]. The results for the equilibrium geometry are compared with those obtained from (semi)local functionals, namely, the local density approximation and the generalized gradient approximation PBE of Perdew et al. [J. P. P...

Root decoctions of anthraquinone-containing plants are often taken as postpartum tonic and aphrodisiac. Anthraquinones are known for their diverse biological activities, especially antioxidant and anticancer. A series of 35 anthraquinones was generated by isolation from Rubiaceae plants and synthesis. Their UV/vis spectrum depends on the nature and relative positions of auxochromic substituents...

In this work, we dissect the performance of two modern Perdew-Burke-Ernzerhof (PBE)-based double-hybrid (DH) density functionals to predict the isotropic and anisotropic polarizabilities of water nanoclusters (H2O)n [n = 2-6]. The considered models include the cubic integrand (CI) and quadratic integrand (QI) functions as well as the spin-opposite-scaled (SOS) scheme for perturbative correlatio...

We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach. Here we propose a screened BGE2 (sBGE2) variant that efficiently regulates the coupling of a given electron pair. sBGE2 correctly dissociates H_{2} and H_{2}^{...

Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, are oxyhalides various transition metals. In the present study, crystal structure prediction been utilized to fully investigate energy landscape ScOCl. A multi-methodological approach used consisting a combination two ...

DFT calculations on the full catalytic cycle for manganese catalysed enantioselective hydrogenation of a selection ketones have been carried out at PBE0-D3PCM//RI-BP86PCM level. Mn complexes an enantiomerically pure chiral P,N,N ligand found to be most reactive when adopting facial coordination mode. The use new with ortho-substituted dimethylamino-pyridine motif has calculated completely trans...

1. Total energy variation vs. twisting aryl rings in TPM and PTM molecules Fig. 1 The three aryl rings of the triphenylmethyl (TPM), (a) and perchloro-triarylmethyl (PTM), (b) TAM derivatives were systematically twisted from 20 to 90 degrees while relaxing the rest of the molecular structure by constrained optimizations. These calculations were done using the PBE0 hybrid functional 1 and the 6-...

Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C(6)H(6))(CO)(3), MnO(3)F, Mn(CO)(5)H, MnCp(CO)(3), Co(CO)(4)H, Co(CO)(3)(NO) and VCp(CO)(4), for which experimental gas-phase data (in form of nuclear quadrupole coupling constants) are available from microwave spectroscopy. A variety of exchange-correlation functionals were assessed, among which rang...

The GW approximation is nowadays being used to obtain accurate quasiparticle energies of atoms and molecules. In practice, the GW approximation is generally evaluated perturbatively, based on a prior self-consistent calculation within a simpler approximation. The final result thus depends on the choice of the self-consistent mean-field chosen as a starting point. Using a recently developed GW c...