Current rectification by asymmetric molecules: An ab initio study

We study current rectification effect in an asymmetric molecule HOOC-C$_6$H$_4$-(CH$_2$)$_n$ sandwiched between two Aluminum electrodes using an {\sl ab initio} nonequilibrium Green function method. The conductance of the system decreases exponentially with the increasing number $n$ of CH$_2$. The phenomenon of current rectification is observed such that a very small current appears at negative bias and a sharp negative differential resistance at a critical positive bias when $n\ge 2$. The rectification effect arises from the asymmetric structure of the molecule and the molecule-electrode couplings. A significant rectification ratio of $\sim$38 can be achieved when $n=5$.Comment: to appear in J. Chem. Phy

Many Local Pattern Texture Features: Which Is Better for Image-Based Multilabel Human Protein Subcellular Localization Classification?

Human protein subcellular location prediction can provide critical knowledge for understanding a protein’s function. Since significant progress has been made on digital microscopy, automated image-based protein subcellular location classification is urgently needed. In this paper, we aim to investigate more representative image features that can be effectively used for dealing with the multilabel subcellular image samples. We prepared a large multilabel immunohistochemistry (IHC) image benchmark from the Human Protein Atlas database and tested the performance of different local texture features, including completed local binary pattern, local tetra pattern, and the standard local binary pattern feature. According to our experimental results from binary relevance multilabel machine learning models, the completed local binary pattern, and local tetra pattern are more discriminative for describing IHC images when compared to the traditional local binary pattern descriptor. The combination of these two novel local pattern features and the conventional global texture features is also studied. The enhanced performance of final binary relevance classification model trained on the combined feature space demonstrates that different features are complementary to each other and thus capable of improving the accuracy of classification

The quantum solvation, adiabatic versus nonadiabatic, and Markovian versus non-Markovian nature of electron transfer rate processes

In this work, we revisit the electron transfer rate theory, with particular interests in the distinct quantum solvation effect, and the characterizations of adiabatic/nonadiabatic and Markovian/non-Markovian rate processes. We first present a full account for the quantum solvation effect on the electron transfer in Debye solvents, addressed previously in J. Theore. & Comput. Chem. {\bf 5}, 685 (2006). Distinct reaction mechanisms, including the quantum solvation-induced transitions from barrier-crossing to tunneling, and from barrierless to quantum barrier-crossing rate processes, are shown in the fast modulation or low viscosity regime. This regime is also found in favor of nonadiabatic rate processes. We further propose to use Kubo's motional narrowing line shape function to describe the Markovian character of the reaction. It is found that a non-Markovian rate process is most likely to occur in a symmetric system in the fast modulation regime, where the electron transfer is dominant by tunneling due to the Fermi resonance.Comment: 13 pages, 10 figures, submitted to J. Phys. Chem.

Revival resonant scattering, perfect caustics, and isotropic transport of pseudospin-1 particles

This work was supported by ONR under Grant No. N00014-16-1-2828.Peer reviewedPostprin

The Conditional Colour-Magnitude Distribution: I. A Comprehensive Model of the Colour-Magnitude-Halo Mass Distribution of Present-Day Galaxies

We formulate a model of the conditional colour-magnitude distribution (CCMD) to describe the distribution of galaxy luminosity and colour as a function of halo mass. It consists of two populations of different colour distributions, dubbed pseudo-blue and pseudo-red, respectively, with each further separated into central and satellite galaxies. We define a global parameterization of these four colour-magnitude distributions and their dependence on halo mass, and we infer parameter values by simultaneously fitting the space densities and auto-correlation functions of 79 galaxy samples from the Sloan Digital Sky Survey defined by fine bins in the colour-magnitude diagram (CMD). The model deprojects the overall galaxy CMD, revealing its tomograph along the halo mass direction. The bimodality of the colour distribution is driven by central galaxies at most luminosities, though at low luminosities it is driven by the difference between blue centrals and red satellites. For central galaxies, the two pseudo-colour components are distinct and orthogonal to each other in the CCMD: at fixed halo mass, pseudo-blue galaxies have a narrow luminosity range and broad colour range, while pseudo-red galaxies have a narrow colour range and broad luminosity range. For pseudo-blue centrals, luminosity correlates tightly with halo mass, while for pseudo-red galaxies colour correlates more tightly (redder galaxies in more massive haloes). The satellite fraction is higher for redder and for fainter galaxies, with colour a stronger indicator than luminosity. We discuss the implications of the results and further applications of the CCMD model.Comment: 32 pages, 26 figures, accepted for publication in MNRA