Author Correction: An open data infrastructure for the study of anthropogenic hazards linked to georesource exploitation.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

An open data infrastructure for the study of anthropogenic hazards linked to georesource exploitation.

Mining, water-reservoir impoundment, underground gas storage, geothermal energy exploitation and hydrocarbon extraction have the potential to cause rock deformation and earthquakes, which may be hazardous for people, infrastructure and the environment. Restricted access to data constitutes a barrier to assessing and mitigating the associated hazards. Thematic Core Service Anthropogenic Hazards (TCS AH) of the European Plate Observing System (EPOS) provides a novel e-research infrastructure. The core of this infrastructure, the IS-EPOS Platform (tcs.ah-epos.eu) connected to international data storage nodes offers open access to large grouped datasets (here termed episodes), comprising geoscientific and associated data from industrial activity along with a large set of embedded applications for their efficient data processing, analysis and visualization. The novel team-working features of the IS-EPOS Platform facilitate collaborative and interdisciplinary scientific research, public understanding of science, citizen science applications, knowledge dissemination, data-informed policy-making and the teaching of anthropogenic hazards related to georesource exploitation. TCS AH is one of 10 thematic core services forming EPOS, a solid earth science European Research Infrastructure Consortium (ERIC) (www.epos-ip.org).

Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution.

The isotropic one-bond and two-bond 199Hg-199Hg nuclear magnetic spin-spin coupling constants (J-couplings) of [Hg-Hg-Hg]2+ were calculated using density functional theory, the zeroth-order regular approximation (ZORA) to treat relativistic effects, and Born-Oppenheimer molecular dynamics (BOMD) including SO2 molecules explicitly for the description of solvent effects. The final BOMD average of 150 kHz for 1J (199Hg-199Hg) agrees well with the experimental spin-spin coupling of 140 kHz measured in liquid SO2, while computations not considering explicit solvation at the quantum-mechanical level yielded one-bond coupling constants between 230 and 260 kHz. The two-bond coupling is similarly strongly affected by solvent effects. An analysis of the BOMD data shows that the effect is mainly due to close contacts between the terminal Hg atoms of [Hg-Hg-Hg]2+ and the solvent's oxygen atoms. The results highlight the importance of solvent effects for the NMR parameter of heavy metals and demonstrate the usefulness of treating such solvent effects with the help of molecular dynamics-based averaging.

Toward an accurate determination of 195Pt chemical shifts by density functional computations: the importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters.

Density functional theory using the zero-order regular approximate two-component relativistic Hamiltonian has been applied to calculate the 195Pt chemical shifts for the complexes [PtCl6]2-, [PtCl4]2-, and [Pt2(NH3)2Cl2((CH3)3CCONH)2(CH2COCH3)]Cl. It is demonstrated that, in contrast to recent findings by other authors, platinum chemical shift calculations require not only a basis set beyond polarized triple-zeta quality for the metal atom but also, in principle, the consideration of explicit solvent molecules in addition to a continuum model for the first two complexes. We find that the inclusion of direct solvent-solute interactions at the quantum mechanical level is important for obtaining reasonable results despite that fact that these solvent effects are rather nonspecific. The importance of solvent effects has also implications on how experimental data should be interpreted. Further, in contrast to several previous studies of heavy-metal NMR parameters, functionals beyond the local density approximation were required both in the geometry optimization and the NMR calculations to obtain reasonable agreement between the computed and experimental NMR data. This comes with the disadvantage, however, of increased Pt-ligand bond distances leading to less good agreement with experiment for structural data. A detailed analysis of the results for the two chloroplatinate complexes is presented. The same computational procedure has then been applied to the dinuclear Pt(III) complex. Chemical shifts have been calculated with respect to both [PtCl6]2- and [PtCl4]2- chosen as the NMR reference, yielding good agreement with experiment. The determination of preferred solvent locations around the complexes studied turned out to be important for reproducing experimental data.

The electronic absorption study of imide anion radicals in terms of time dependent density functional theory.

The absorption spectra of the N-(2,5-di-tert-butylphenyl) phthalimide (1-), N-(2,5-di-tert-butylphenyl)-1,8-naphthalimide (2-) and N-(2,5-di-tert-butylphenyl)-perylene-3,4-dicarboximide (3-) anion radicals are studied in terms of time dependent density functional theory (TDDFT). For these anion radicals a large number electronic states (from 30 to 60) was found in the visible and near-IR regions (5000-45,000 cm(-1)). In these regions the TD/B3LYP treatment at the 6-1+G* level is shown to reproduce satisfactorily the empirical absorption spectra of all three anion radicals studied. The most apparent discrepancies between purely electronic theory and the experiment could be found in the excitation region corresponding to D0-->D1 transitions in the 2- and 3- molecules. For these species we argue that the structures seen in the lowest energy part of the absorptions of the 2- and 3- species are very likely due to Franck-Condon (FC) activity of the totally symmetric vibrations not studied in this Letter.