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 ....

This paper examines the effect of elective surgery receipt on paid and unpaid labor supply amongst older adults. I find that osteoarthritic patients receiving elective hip or knee replacements in hospital referral regions with high rates of elective procedure use, where the marginal surgery is believed to be more discretionary, increase participation in paid work and volunteering after surgery....

Graham C. R. Ellis-Davies,1 Masanori Matsuzaki,2,3 Martin Paukert,4 Haruo Kasai,2 and Dwight E. Bergles4 1Department of Pharmacology and Physiology, Drexel University College of Medicine, Philadelphia, Pennsylvania 19102, 2Division of Biophysics, Center for Disease Biology and Integrative Medicine, Faculty of Medicine, The University of Tokyo, Tokyo 113-0033, Japan, 3Precursory Research for Emb...

Cohort Profile: The PharmAccess African (PASER-M) and the TREAT Asia (TASER-M) Monitoring Studies to Evaluate Resistance—HIV drug resistance in sub-Saharan Africa and the Asia-Pacific Raph L Hamers,1*y Rebecca Oyomopito,2,3y Cissy Kityo, Praphan Phanuphak, Margaret Siwale, Somnuek Sungkanuparph, Francesca Conradie, Nagalingeswaran Kumarasamy, Mariette E Botes, Thira Sirisanthana, Saade Abdallah...

Acetylcholinesterase (AChE) inhibition is an important research topic because of its wide range of associated health implications. A receptor-specific scoring function was developed herein for predicting binding affinities for human AChE (huAChE) inhibitors. This method entails a statistically trained weighted sum of electrostatic and van der Waals (VDW) interactions between ligands and the rec...

This paper examines a new set of implications of existing asset pricing models for the correlation between returns and consumption growth over the short and the long run. The findings suggest that external habit formation models face a challenge in producing two robust facts in aggregate data, namely, that stock market returns lead consumption growth, and that the correlation between returns an...