Numerical ray-tracing approach with laser intensity distribution for LIDAR signal power function computation

We have developed a new numerical ray-tracing approach for LIDAR signal power function computation, in which the light round-trip propagation is analyzed by geometrical optics and a simple experiment is employed to acquire the laser intensity distribution. It is relatively more accurate and flexible than previous methods. We emphatically discuss the relationship between the inclined angle and the dynamic range of detector output signal in biaxial LIDAR system. Results indicate that an appropriate negative angle can compress the signal dynamic range. This technique has been successfully proved by comparison with real measurements.     

Direct experimental probe of the on-site Coulomb repulsion in the doubly charged fullerene anion C70 2-

Vibrationally resolved photoelectron spectra were obtained for cold C(70)- and C(70)2-. Accurate values for the first and second electron affinities (EA's) of C(70) were measured as 2.765 +/- 0.010 and 0.002 (+0.01/-0.03)eV, respectively, establishing that C(70)-2 is an electronically stable dianion in the gas phase. The difference between the first and second EA (2.75 eV) provides a direct experimental measure for the on-site Coulomb and exchange interactions between the two excess electrons in C(70)-2. Strong electron correlation effects were also observed between the two excess electrons in C(70)-2.     

Self-referenced continuous-variable measurement-device-independent quantum key distribution

We propose a scheme to remove the demand of transmitting a high-brightness local oscillator (LO) in continuous-variable measurement-device-independent quantum key distribution (CV-MDI QKD) protocol, which we call as the self-referenced (SR) CV-MDI QKD. We show that our scheme is immune to the side-channel attacks, such as the calibration attacks, the wavelength attacks and the LO fluctuation attacks, which are all exploiting the security loopholes introduced by transmitting the LO. Besides, the proposed scheme waives the necessity of complex multiplexer and demultiplexer, which can greatly simplify the QKD processes and improve the transmission efficiency. The numerical simulations under collective attacks show that all the improvements brought about by our scheme are only at the expense of slight transmission distance shortening. This scheme shows an available method to mend the security loopholes incurred by transmitting LO in CV-MDI QKD.     

Reliably assessing prediction reliability for high dimensional QSAR data

Predictability and prediction reliability are of utmost important to characterize a good Quantitative structure–activity relationships (QSAR) model. However, validation methods are insufficient to guarantee the prediction reliability of QSAR models. Moreover, high dimensional samples also pose great challenge to traditional methods in terms of predictive power. Therefore, this study presents a predictive classifier (i.e., TreeEC) that can assess prediction reliability with high confidence, especially for facing high dimensional QSAR data. Two approaches for assessing prediction reliability are provided, i.e., applicability domain and prediction confidence. We demonstrate that the applicability domain has difficulty to guarantee the models’ prediction reliability, where samples intensively close to the domain center are often poor predicted than those outside the domain. Instead, prediction confidence is more promising for assessing prediction reliability. Based on a large data set assessed by prediction confidence, external samples assessed with high confidence greater than 95 % can be reliably predicted with an accuracy of 94 %, in contrast to the average accuracy of 84 %. We also illustrate that TreeEC are less affected by high dimensionality than other popular methods according to 11 public data sets. A free version of TreeEC with a user-friendly interface can also be downloading from website http://pharminfo.zju.edu.cn/computation/TreeEC/TreeEC.html.     

The photocatalytic mechanism of BiOI with oxygen vacancy and iodine self-doping

The photocatalytic mechanism of BiOI with an oxygen vacancy and iodine self-doping is investigated by studying their structural, electronic and optical properties. The results of the first-principle calculations indicate that the utilization of the visible light region is broadened, and thus the photocatalytic performance is improved, via introducing an oxygen vacancy or I dopant. Among them, I-Bi doped BiOI shows the best photocatalytic performance, and it is also the preferred one of the three structures due to its better stability. The occurrence of I-Bi or I-I interactions in the original double iodine layer along with the introduction of I dopant leads to a planar localization of the photocatalytic mechanism. Then it is expected that the photo-generated carriers will transfer to the catalyst surface more easily; the photocatalytic activity of BiOI relies on the planar localization to a great degree.