Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods

Bis(1-adamantylammonium) hexafluoridogermanate

The title compound, (C10H18N)2[GeF6], was obtained hydro­thermally from an aqueous solution of GeO2, H3BO3, NiCl2, adamantylammonium chloride, butanol and hydro­fluoric acid. The structure consists of discrete bis(1-adamantylammonium) cations lying on crystallographic mirror planes and hexa­fluoridogermanate anions disordered about sites of 2/m point symmetry. In the latter, the Ge atom lies on the site of 2/m symmetry, one F atom lies on the mirror plane and two further F atoms are included in general positions with 50% site occupancy. The cations and anions lie in layers with N—H⋯F hydrogen bonds formed between them

Design and Evaluation of Digital Baseband Converter Sub-channel Delay Compensation Method on Bandwidth Synthesis

The effect of sub-channel delay on bandwidth synthesis is investigated to eliminate the “phase step” phenomenon in bandwidth synthesis during the test of CDBE (Chinese Digital Backend). Through formula derivation, we realize that sub-channel delay may cause phase discontinuity between different sub-channels. Theoretical analysis shows that sub-channel delay can induce bandwidth synthesis error in group delay measurement of the linear system. Furthermore, in the differential delay measurement between two stations, bandwidth synthesis error may occur when the LO (Local Oscillator) frequency differences of corresponding sub-channels are not identical. Error-free conditions are discussed under different applications. The phase errors among different sub-channels can be removed manually. However, the most effective way is the compensation of sub-channel delay. A sub-channel delay calculation method based on Modelsim is proposed. The compensation method is detailed. Simulation and field experiments are presented to verify our approach

Trends in HIV prevalence and risk behaviours among men who have sex with men from 2013 to 2017 in Nanjing, China: a consecutive cross-sectional survey.

OBJECTIVE:To examine the trends of HIV prevalence, risk behaviours and HIV testing among men who have sex with men (MSM) in Nanjing. DESIGN:Five consecutive cross-sectional surveys. SETTING:Nanjing, China. PRIMARY AND SECONDARY OUTCOME MEASURES:HIV and syphilis prevalence, HIV testing rate and factors associated with HIV infection; demographic characteristics and behaviours. RESULTS:649, 669, 577, 633, 503 MSM were recruited from 2013 to 2017. HIV prevalence was 9.9%, 12.3%, 12.5%, 9.8% and 10.1%, respectively. Syphilis prevalence decreased with a range from 10.6% to 5.6%. Risk behaviours like unprotected anal intercourse (UAI) and unprotected virginal sex in the past 6 months decreased, but multiple sex partners and ever used rush popper rose significantly. MSM tested for HIV in the previous year remained stable from 57.0% to 64.1% (P=0.633). Multivariate analysis showed that tested for HIV in the past year was protective factor against HIV infection. MSM who had UAI in the past 6 months, sex role as receptive and dual, diagnosed with sexually transmitted diseases (STDs) in the past year and currently syphilis infected were risk factors for HIV infection. CONCLUSIONS:We observed stable high HIV prevalence, a steady HIV testing rate, decreasing syphilis prevalence and UAI among MSM in Nanjing. However, rush popper use rose dramatically. The HIV preventive strategies for MSM including condom promotion, HIV testing expansion and reduction of rush popper use, STDs screening and standardised treatment should be strengthened

PUEPro : A Computational Pipeline for Prediction of Urine Excretory Proteins

This work is supported by the National Natural Science Foundation of China (Grant Nos. 81320108025, 61402194, 61572227), Development Project of Jilin Province of China (20140101180JC) and China Postdoctoral Science Foundation (2014T70291).Postprin