Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

Planarity is a very important structural character of molecules, which is closely related to many molecular properties. However, there is currently no simple, universal, and robust way to measure molecular planarity. In order to fill this evident gap, we propose two metrics of molecular planarity, namely molecular planarity parameter (MPP) and span of deviation from plane (SDP), to quantitatively characterize planarity of molecules. MPP reflects the overall degree of deviation of the structure from a plane, while SDP represents the span of the structural deviation relative to the fitting plane, respectively, they are complementary to each other. The examples in this article demonstrate that these metrics have strong rationality and practicality. They can not only be used to investigate the planarity of the entire molecule, but can also measure the planarity of local structures, and they can even be employed to study variation of molecular planarity during a dynamic process. In addition, we also proposes a new representation, namely coloring atoms according to their signed deviation distance to the fitting plane. This kind of map allows researchers to intuitively and quickly recognize position of the atoms in the system relative to the fitting plane. It can be seen from the examples that this representation is very useful in graphically exhibiting molecular planarity. The methods proposed in this work have been implemented in our open-source analysis code Multiwfn, which can be freely obtained via http://sobereva.com/multiwfn. The use is very simple and rich file formats are supported as input file.

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

Planarity is a very important structural character of molecules, which is closely related to many molecular properties. However, there is currently no simple, universal, and robust way to measure molecular planarity. In order to fill this evident gap, we propose two metrics of molecular planarity, namely molecular planarity parameter (MPP) and span of deviation from plane (SDP), to quantitatively characterize planarity of molecules. MPP reflects the overall degree of deviation of the structure from a plane, while SDP represents the span of the structural deviation relative to the fitting plane, respectively, they are complementary to each other. The examples in this article demonstrate that these metrics have strong rationality and practicality. They can not only be used to investigate the planarity of the entire molecule, but can also measure the planarity of local structures, and they can even be employed to study variation of molecular planarity during a dynamic process. In addition, we also proposes a new representation, namely coloring atoms according to their signed deviation distance to the fitting plane. This kind of map allows researchers to intuitively and quickly recognize position of the atoms in the system relative to the fitting plane. It can be seen from the examples that this representation is very useful in graphically exhibiting molecular planarity. The methods proposed in this work have been implemented in our open-source analysis code Multiwfn, which can be freely obtained via http://sobereva.com/multiwfn. The use is very simple and rich file formats are supported as input file.

Role of Skeletonization Techniques for Recognition of Odia Off-Line Characters

Many character recognition methods use a thinning stage which facilitates shape analysis and stroke identification. There are several thinning algorithms reported in the literature of OCR. Odia, one of the Indian languages, has structurally different scripts than other Indian languages. Unlike in other Indian scripts, there has not been any special effort by OCR researchers to develop recognition techniques of this unique structural character set. In this paper, some major thinning algorithms are examined with Odia character set and show that these algorithms exhibit some sort of deficiencies when applied to Odia characters and the vital features of the character is not retained in the process. We propose a new parallel thinning technique that preserves all important features of the script.

A Responsibility to Revolt? Climate Ethics in the Real World

Mainstream ethical debates concerning responsibility for climate change tend to overemphasise emissions and consumption while ignoring or downplaying the structural drivers of climate change and vulnerability. Failure to examine the political-economic dynamics that have produced climate change and made certain people more susceptible to its harms results in inapposite accounts of responsibility. Recognition of the structural character of the problem suggests duties beyond emissions reduction and redistribution - including, potentially, a responsibility to fundamentally restructure our political and economic institutions.

Prediction of the Au4S crystal via a superatom network model: from clusters to solids

Prediction of the Au4S crystal on the basis of the structural character of the Au22(μ4-S)(SH)12 cluster.

“From Each according to Their Ability, to Each according to Their Need”

Two wage systems designed to improve productivity among Hungarian workers are compared. The first, calorie money, was a short-term solution to keep workers properly nourished and hard at work in a capitalist economy in the midst of inflationary chaos at the end of World War II. The second, technical norms, was a long-term project initiated by the socialist state to design norms based on workers’ physical capacity in order to extract the greatest amount of effort most efficiently. In both cases, wages were set according to the level of exertion expended by the worker, not by output, which is commonly understood to be the measure of productivity. The purpose of this article is twofold: (1) to situate the early socialist project in Hungary within a longer history of rationalization and scientific management in the first half of the twentieth century; and (2) to explain how different conceptualizations of labor generate distinct approaches to determining wages and establishing norm rates. This approach draws attention to two central questions: the structural character of the transition to socialism in 1940s Hungary and the historical contingencies of the definition and assessment of work.