Semi-empirical (AM1) electronic structure calculations are reported on a pH-switchable [2] rotaxane whose synthesis was reported in [Angew. Chem. Int. Ed., 36 (1997) 1904]. The [2] rotaxane possesses two cationic binding sites, with different affinities toward dibenzo [24] crown-8 (the ring component of the [2] rotaxane) depending upon the pH of the system. The computational results capture thi...

In this short survey, I revisit the role of the proximal point method in large scale optimization. I focus on three recent examples: a proximally guided subgradient method for weakly convex stochastic approximation, the prox-linear algorithm for minimizing compositions of convex functions and smooth maps, and Catalyst generic acceleration for regularized Empirical Risk Minimization.

The mathematical model of Area-Reduction empirical method is written through MATLAB software. Three periods of the hydrologic survey are required to run, calibrate and validatethe model. The Dez Dam, which is one of the most significant dams of the Middle East with three periods of hydrographic surveys in 1972, 2002 and 2011, has been chosen for the investigation. The annual average of the inpu...

Theories of causal reasoning and learning often implicitly assume that the structural implications of causal models and empirical evidence are consistent. However, for probabilistic causal relations this may not be the case. We propose a causal consistency hypothesis claiming that people tend to create consistency between the two types of knowledge. Mismatches between structural implications an...

This paper argues that our understanding of many human-robot relations can be enhanced by comparisons with human-animal relations and by a phenomenological approach which highlights the significance of how robots appear to humans. Some potential gains of this approach are explored by discussing the concept of alterity, diversity and change in human-robot relations, Heidegger’s claim that animal...

A problem of learning a prediction rule that is approximated in a linear span of a large number of reproducing kernel Hilbert spaces is considered. The method is based on penalized empirical risk minimization with `1type complexity penalty. Oracle inequalities on excess risk of such estimators are proved showing that the method is adaptive to unknown degree of “sparsity” of the target function.

We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed ...

Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullereneC80 cage in order to show the effect of such structural change on the electronic properties of the...

The research of impacts between the Internet stock news (ISN) and the stock price movements emerges with the era of the popular usage of the Internet. In this paper, first, the ISN is empirically related to the stock returns based on the neural networks. Second, the relationship between the significant increases of the ISN volume and the significant changes of stock prices is addressed, also im...

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