Assessment of van der Waals inclusive density functional theory methods for adsorption and selective dehydrogenation of formic acid on Pt(111) surface

In this work, we studied the adsorption and catalytic dehydrogenation of formic acid (HCOOH) on Pt(111) surface using different van der Waals inclusive density functional theory (DFT) methods.

Description of ϕ-meson production in hadronic and nuclear collisions at very high energies

We expose the current experimental and theoretical situation of the interesting case of the production of [Formula: see text] mesons in up to very high energy collisions of hadrons on both nucleon and nuclear targets, and we present a quantitatively good theoretical description of the corresponding experimental data, based on the formalism of the well established Quark–Gluon String Model, that has proved to be valid for a wide energy range. All the available experimental data for [Formula: see text]-meson production in hadron–nucleon collisions on the spectra of secondary [Formula: see text], and on the ratios of [Formula: see text] and [Formula: see text] production cross-sections, as well the corresponding ones for [Formula: see text]-meson production on nuclear targets, are considered. In particular, it is seen that the production of [Formula: see text]-mesons on nuclear targets presents unusually small shadow corrections for the inclusive density in the central rapidity region.

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

This work provides solid guidance for the selection of accurate and robust vdW-inclusive methods for high-throughput computational screening of layered electroactive materials.

Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

<pre><p>Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semi-empirical electronic structure methods are computationally more efficient than their <i>ab initio </i>counterparts, allowing structure sampling with significant speed-ups. Here, we combine the Tkatchenko-Scheffler van-der-Waals method (TS) and the many body dispersion method (MBD) with third-order density functional tight-binding (DFTB3) <i>via</i> a charge population-based method. We find an overall good performance for the X23 benchmark database of molecular crystals, despite an underestimation of crystal volume that can be traced to the DFTB parametrization. We achieve accurate lattice energy predictions with DFT+MBD energetics on top of vdW-inclusive DFTB3 structures, resulting in a speed-up of up to 3000 times compared to a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction. </p></pre>

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

We present an analysis of putative structures of tricyano-1,4-dithiino[c]-isothiazole (TCS3), generated within the sixth crystal structure prediction blind test. Typical packing motifs are identified and characterized in terms of distinct patterns of close contacts and regions of electrostatic and dispersion interactions. We find that different dispersion-inclusive density functional theory (DFT) methods systematically favor specific packing motifs, which may affect the outcome of crystal structure prediction efforts. The effect of crystal packing on the electronic and optical properties of TCS3 is investigated using many-body perturbation theory within theGWapproximation and the Bethe–Salpeter equation (BSE). We find that a structure withPna21symmetry and a bilayer packing motif exhibits intermolecular bonding patterns reminiscent of π–π stacking and has markedly different electronic and optical properties than the experimentally observedP21/nstructure with a cyclic dimer motif, including a narrower band gap, enhanced band dispersion and broader optical absorption. ThePna21bilayer structure is close in energy to the observed structure and may be feasible to grow.