The fundamental understanding of molecule-surface reactions is of great importance to heterogeneous catalysis, motivating many theoretical and experimental studies. Even though much attention has been dedicated to the dissociative chemisorption of N2 on tungsten surfaces, none of the existing theoretical models has been able to quantitatively reproduce experimental reaction probabilities for th...

Maximum Likelihood (ML) optimization schemes are widely used for parameter inference. They maximize the likelihood of some experimentally observed data, with respect to the model parameters iteratively, following the gradient of the logarithm of the likelihood. Here, we employ a ML inference scheme to infer a generalizable, physics-based coarse-grained protein model (which includes Go̅-like bias...

We perform large-scale quasi-continuum simulations to determine the stable cross-sectional configurations of free-standing multi-walled carbon nanotubes (MWCNTs). We show that at an inter-wall spacing larger than the equilibrium distance set by the inter-wall van der Waals (vdW) interactions, the initial circular cross-sections of the MWCNTs are transformed into symmetric polygonal shapes or as...

Fluorinated anti-fluorenacenedione 6 was newly synthesized by oxidation of a dehydro[12]annulene fused with tetrafluorobenzene 4. X-Ray crystallography of 6 demonstrated a totally planar structure and shorter intramolecular distances for F ... I, F ... O, and I ... O than the corresponding sums of van der Waals (vdW) radii. In the packing structure, molecules are arranged in a pi-stacked motif,...

Daar is vier biljoen mense in die wêreld. Veertig miljoen van hulle is blind. As die verhouding tussen bevolkingsaanwas en blindheid nie verm inder nie, sal die syfer teen die einde van die eeu verdubbel wees. Ten minste 80% van die wêreld se blindheid kom voor in die ontwikkelende lande van A sië, Afrika en Latyns-Am erika. Die Internasionale Agentskap vir die Voorkom ing van Blindheid (I .A ....

BACKGROUND Food access interventions are promising strategies for improving dietary intake, which is associated with better health. However, studies examining the relationship between food access and intake are limited to observational designs, indicating a need for more rigorous approaches. The Veggie Van (VV) program was a cluster-randomized intervention designed to address the gap between fo...

We consider a large, convenient enough class of pencils on singular complex spaces. By introducing variation maps in homotopy, we prove in a synthetic manner a general Zariski-van Kampen type result for higher homotopy groups, which in homology is known as the “second Lefschetz theorem”.

Contemporary Dutch dialects are compared using the Levenshtein distance, a measure of pronunciation difference. The material consists of data from the most recent Dutch dialect source available: the Goeman-Taeldeman-Van Reenen-Project (GTRP). This data consists of transcriptions of 1876 items for 613 localities in the Netherlands and Belgium gathered during the period 1980 – 1995. In addition t...

We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory (DFT) to calculate the electronic structure and density functional perturbation theory (DFPT) with van der Waals (vdW) functionals to obtain phonon spectra. We...

Structural and electronic properties of two-dimensional stanene and graphene heterostructure (Sn/G) are studied by using first-principles calculations. Various supercell models are constructed in order to reduce the strain induced by the lattice mismatch. The results show that stanene interacts overall weakly with graphene via van der Waals (vdW) interactions. Multiple phases of different cryst...