A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoyl-sn-glycerol-3-phospho-L-serine given their common use both in experimental and computation...

Fragment-based quantum chemistry methods are a promising route towards massively parallel electronic structure calculations in large systems. Unfortunately, the literature on this topic consists of a bewildering array of different methods, with no clear guiding principles to choose amongst them. Here, we introduce a conceptual framework that unifies many of these ostensibly disparate approaches...

First-passage-time problems are ubiquitous across many fields of study, including transport processes in semiconductors and biological synapses, evolutionary game theory and percolation. Despite their prominence, first-passage-time calculations have proven to be particularly challenging. Analytical results to date have often been obtained under strong conditions, leaving most of the exploration...

Distance and centrality computations are important building blocks for modern graph databases as well as for dedicated graph analytics systems. Two commonly used centrality metrics are the compute-intense closeness and betweenness centralities, which require numerous expensive shortest distance calculations. We propose batched algorithm execution to run multiple distance and centrality computat...

Calculational proofs—proofs by stepwise formula manipulation—are praised for their rigor, readability, and elegance. It seems desirable to reuse this style, often employed on paper, in the context of mechanized reasoning, and in particular, program verification. This work leverages the power of SMT solvers to machine-check calculational proofs at the level of detail they are usually written by ...

Two families of high-temperature superconductors whose critical temperatures are higher than 50 K are known. One are the copper oxides and the other are the iron-based superconductors. Comparisons of mechanisms between these two in terms of common ground as well as distinctions will greatly help in searching for higher T(c) superconductors. However, studies on mechanisms for the iron family bas...

New twoand three-dimensional calculations are presented of relativistic jet propagation and break out in massive Wolf-Rayet stars. Such jets are thought responsible for gamma-ray bursts. As it erupts, the highly relativistic jet core (3 to 5 degrees) is surrounded by a cocoon of less energetic, but still moderately relativistic ejecta (Γ ∼ 15) that expands and becomes visible at larger polar an...