Abstract As a benchmark, the structural, electronic and optical properties of three main phases TiO$\rm{_{2}}$ crystals have been calculated using Hubbard U correction hybrid functional methods in density-functional theory. These calculations are compared concerning available experimental observations on pristine crystals. Modified functionals, particularly PBE0 with 11.4\% fraction exact excha...

The performance of the Hartree-Fock method and the three density functionals B3LYP, PBE0, and CAM-B3LYP is compared to results based on the coupled cluster singles and doubles model in predictions of the solvatochromic effects on the vertical n-->pi* and pi-->pi* electronic excitation energies of acrolein. All electronic structure methods employed the same solvent model, which is based on the c...

Five multilevel model chemistries (CBS-QB3, G3B3, G3MP2B3, MCG3/3, and MC-QCISD/3) and seven hybrid density functional methods (PBE0, B1B95, B3LYP, MPW1KCIS, PBE1KCIS, and MPW1B95) have been applied to the calculation of gas-phase basicity and proton affinity values for a series of 17 molecules relevant to the study of biological phosphoryl transfer. In addition, W1 calculations were performed ...

Modeling the emergence of plasmon resonance in noble metal nanoclusters is still a challenge to overcome for theoretical chemistry. The systems are indeed too small neglect quantum-size effects but large be easily addressed with quantum mechanics. We test here robust answer this open question: simplified variant time-dependent density-functional theory (TDDFT). Applied extended systems, electro...

In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series highly-accurate vertical transition energies for intramolecular charge-transfer occurring ($\pi$-conjugated) molecular compounds. To this end apply composite protocol consisting linear-response CCSDT excitation determined with Dunning's double-$\zeta$ basis set correc...

Adsorption of water onto metal oxide surfaces is a long-standing problem motivated by relevance to many promising technological applications. In this work, we compute the adsorption energy of water on SrTiO3 using periodic Møller-Plesset second-order perturbation theory (MP2). We compare our MP2 results to density functional and hybrid density functional theory calculations with and without the...

We report the results of a benchmarking study on hybrid, hybrid-meta, long-range-corrected, meta-generalized gradient approximation (meta-GGA), and GGA density functional theory (DFT) methods for aluminum (Al) clusters. A range of DFT functionals, such as B3LYP, B1B95, PBE0, mPW1PW91, M06, M06-2X, ωB97X, ωB97XD, TPSSh, BLYP, PBE, mPWPW91, M06-L, and TPSS, have been used to optimize the molecula...

Molecular nanojunctions may support efficient thermoelectric conversion through enhanced thermopower. Recently, this quantity has been measured for several conjugated molecular nanojunctions with gold electrodes. Considering the wide variety of possible metal/molecule systems-almost none of which have been studied-it seems highly desirable to be able to calculate the thermopower of junctions wi...

In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic a...

We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N(3) with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights...