bluuebunny/crossref_metadata_2025_split huggingface dataset:
Generalized bond polarizability model for more accurate atomistic modeling of Raman spectra
Authors: Paul Atanu , Samala Nagaprasad Reddy , Grinberg Ilya 
Published: February 2025

Raman spectroscopy is an important tool for studying molecules, liquids and solids. While Raman spectra can be obtained theoretically from molecular dynamics (MD) simulations, this requires the calculation of electronic polarizability along the simulation trajectory. First-principles calculations of electronic polarizability are computationally expensive, motivating the development of atomistic models for the evaluation of the changes in the electronic polarizability with the changes in the atomic coordinates of the system. The bond polarizability model (BPM) is one of the oldest and simplest such atomistic models but cannot reproduce the effects of angular vibrations, leading to inaccurate modeling of Raman spectra. Here, we demonstrate that the generalization of BPM through the inclusion of terms for atom pairs that are traditionally considered to be not involved in bonding dramatically improves the accuracy of polarizability modeling and Raman spectra calculations. The generalized BPM (GBPM) reproduces the ab initio polarizability and Raman spectra for a range of tested molecules (SO2, H2S, H2O, NH3, CH4, CH3OH, and CH3CH2OH) with high accuracy and also shows significantly improved agreement with ab initio results for the more complex ferroelectric BaTiO3 systems. For liquid water, the anisotropic Raman spectrum derived from atomistic MD simulations using the GBPM evaluation of polarizability shows significantly improved agreement with the experimental spectrum compared to the spectrum derived using the BPM. Thus, the GBPM can be used for the modeling of Raman spectra using large-scale molecular dynamics and provides a good basis for the further development of atomistic polarizability models.
Growth of crystalline thin films of picene on semimetallic Bi(111) surface
Authors: Fu Shi-Run , Yu Tao , Zhang Ting-Ting , Yang Xiao-Tian , Sun Kai , Tao Min-Long , Yang Ji- Yong , Wang Jun-Zhong 
Published: February 2025

We report the scanning tunneling microscopy/spectroscopy (STM/STS) studies on structural and electronic properties of picene films grown on the semimetallic Bi(111) substrate held at different temperatures. Under room-temperature deposition, the picene molecules form a crystalline (001) monolayer with the standing-up orientation, indicating the weak molecule–substrate interaction. When deposited on the Bi(111) substrate held at 150 K, picene molecules form a bulk-like (211̄ monolayer with building blocks of picene trimers. High-resolution STM images reveal that each trimer consists of two tilted molecules and one side-on molecule. Further reducing the deposition temperature to 90 K leads to the formation of nanostripe arrays, in which the side-on molecules adopt the π–π stacking. STS measurements demonstrate that the crystalline (001) monolayer of picene exhibits a larger gap compared with picene crystals, which can be attributed to the decoupling of the upright standing molecules from the semimetallic Bi(111) substrate.
Effect of active layer thickness on device performance of InSnZnO thin-film transistors grown by atomic layer deposition
Authors: Zhang Yu , Luo Binbin , Li Runzhou , Wu Xuefeng , Bai Rongxu , Sun Qingqing , Zhang David W. , Hu Shen , Ji Li 
Published: February 2025

Amorphous oxide semiconductors have garnered significant attention in recent years for their potential in flat-panel displays and back-end-of-line-compatible monolithic 3D (M3D) integration applications. This study explores amorphous InSnZnO thin films deposited via plasma-enhanced atomic layer deposition (PEALD) and the development of high-performance PEALD ITZO thin-film transistors (TFTs) with different active layer thicknesses, fabricated under a low thermal budget of 200 °C. By optimizing the deposition process of binary oxides InOx, SnOx, and ZnOx, a shared temperature window of 170–180 °C was identified for ITZO thin-film deposition. The deposited ITZO films, irrespective of thickness, exhibit an amorphous phase. Moreover, a reduction in ITZO film thickness from 24 to 4.8 nm leads to an increase in the optical bandgap from 3.35 to 3.65 eV. The channel thickness significantly impacts the threshold voltage and carrier density of ITZO TFTs. Optimized ITZO TFTs with a 16 nm channel thickness demonstrate excellent electrical performance, including a threshold voltage of −0.58 V, a field-effect mobility of 29 cm2/V s, an on/off ratio exceeding 108, and a subthreshold swing of 74 mV/dec. Furthermore, the optimized ITZO TFT exhibits excellent stability under positive bias stress at 2 MV/cm, with a threshold voltage shift of 0.15 V after 3600 s. Consequently, ALD-based ITZO emerges as a promising channel material for future applications in transparent electronics and flat-panel displays.
Multiphoton dissociation dynamics of molecular oxygen O2 via two-photon resonant Rydberg states in the UV region
Authors: Sun Zhongfa , Scheidsbach Roy J. A. , Banerjee Agniva , Eppink André T. J. B. , Wei Yaxiong , Hua Zefeng , Yang Xinyan , Qin Zhengbo , Xu Xinsheng , Zheng Xianfeng , Farooq Zahid , Chen Zhichao , Parker David H. 
Published: February 2025

The photodissociation and photoionization of O2 and the subsequent photodissociation of O2+ in the wavelength region of 200 to 240 nm are reported using resonance enhanced multiphoton ionization (REMPI) and velocity map imaging detection. A series of two-photon allowed Rydberg states with principle quantum number n = 3–11 converging to the ground electronic state of O2+X2Πg are used as doorway states to reach the region of superexcited states of O2 in the three-photon energy range of 15.8–18.6 eV. A detailed analysis of the kinetic energy release and anisotropy parameters of photofragments extracted from velocity map images reveals competition between neutral dissociation and autoionization and leads to the identification of different O+ formation channels. Moreover, the measurement of anisotropy parameters for each channel gives additional information on the symmetry of electronic states involved in the absorption process. Formation followed by the dissociation of vibrationally excited O2+ is the strongest channel over the full wavelength range studied. Ground and vibrationally excited O2+(X2Πg, a4Πu, A2Πu) are formed and dissociated to ionic products via one and two-photon processes. Neutral dissociation to form electronically excited atoms is important at the longer wavelengths studied and becomes noticeably less important at shorter wavelengths. These results agree with and expand on a previous study from our lab of O+ formation at a single (2 + 1) REMPI wavelength, and the results obtained in this study are found to complement our study of the electronically analogous counterpart S2, where most of the S+ ions arise from electronically excited S* atoms. The results of this study will also be of use in the pixel-to-velocity calibration of any velocity map imaging apparatus in the wide ultraviolet wavelength regions. Because O2 is a common reactant or product in many molecular dynamics studies, knowledge of its ionization/dissociation pathways at commonly used wavelengths should also be useful in avoiding signal overlap problems.
Probing electronic and vibrational structures of TaCn−/0 (n = 2–4) using high-resolution photoelectron spectroscopy and theoretical calculations
Authors: Chen Xiaolin , Yan Shuaiting , Zhang Rui , Ning Chuangang 
Published: February 2025

We report the high-resolution photoelectron spectroscopy of transition metal carbide cluster anions TaCn− (n = 2–4) using a cryogenic ion trap combined with the slow electron velocity imaging (cryo-SEVI) technique. From the vibrationally resolved photoelectron spectra and associated ab initio calculations, the electron affinities of TaCn (n = 2–4) were determined with high precision: 1.818(2), 2.202(5), and 2.431(2) eV, respectively. The electronic and vibrational structures observed in the photoelectron spectra were interpreted using density-functional theory and coupled-cluster singles and doubles with perturbative triples calculations. Both the neutral TaCn clusters and their anions exhibit planar C2v structures, where the Ta atom bridges each C atom. Furthermore, we observed the spin–orbit splitting in the ground state of TaC2 (X̃4B1), with a measured splitting of 256(25) cm−1. This splitting is well explained by the calculated E1/2(±3/2)−E1/2(±1/2) splitting of 216 cm−1, obtained using the MRCI+SOC method.
Amount content of H+ in hydrochloric acid (0.1 mol·kg-1)
Authors: Wu Bing , Liv Lokman , Gençtürk Tosun Serap , Zhang Jianying , Zhou Tao 
Published: February 2025

Main text
The subsequent key comparison CCQM-K73.2018.3 was performed to demonstrate the capability of the participating institutes to measure the amount content of H+ in hydrochloric acid as a follow-up of the previous key comparison CCQM-K73.2018. A HCl solution of a slightly different composition to that in CCQM-K73.2018 was used.
TUBITAK UME requests this bilateral comparison. Both participants used high accuracy constant current coulometry for measurement. The agreement of the results was good. National institute of metrology P. R. China (NIM) acted as the coordinating laboratory and served as a link to the reference value of CCQM-K73.2018.
To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database https://www.bipm.org/kcdb/.
The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).
Probing the axion–photon coupling with space-based gravitational wave detectors
Authors: Gué Jordan , Hees Aurélien , Wolf Peter 
Published: February 2025

Abstract
We propose a simple modification of space-based gravitational wave (GW) detector optical benches which would enable the measurement of vacuum birefringence of light induced by axion dark matter through its coupling to electromagnetism. Specifically, we propose to change a half-wave plate by a circular polarizer. While marginally affecting the sensitivity to GW by a factor

2

, we show that such an adjustment would make future detectors such as LISA, TianQin, Taiji and Big-Bang Observer the most sensitive experiments at low axion masses.
Development of a lightweight cross-scale decoupling feature fusion network for surface defect detection in permanent magnets
Authors: Shu Shuangbao , Gao Xinyu , Zheng Changjie , Fu Yufeng , Wang Jiyao 
Published: February 2025

Abstract
Permanent magnet motors may suffer from imperceptible localized demagnetization due to surface damage during operation. This paper proposes a lightweight cross-scale decoupling feature fusion network (LCDFFN) for permanent magnets defect detection, which introduces separable convolution in the backbone and incorporates the adaptive multi-scale feature fusion with interactive attention mechanism to enhance small target detection. The adaptive attention module (AAM) and feature enhancement module based on dilated convolution are introduced in the feature fusion network, improving multi-scale object detection. Finally, the decoupled feature prediction network outputs the defect identification feature map. In addition, we also propose a novel fuzzy intersection over the union loss function. LCDFFN achieves a mAP@0.5 of 97.8%, with 108.4M parameters and a detection speed of 113.62 FPS. The proposed method significantly improves defect image detection for permanent magnets and is highly practical for industrial production.
Mitigating shuttle effect of the Li||S battery with Se-deficient commercial MoSe2 flakes
Authors: He Yao , Wang Lijing , Yang Sheng , Zhang Shaowei , Du Hongfang , Cui Dandan , Lin Liangxu 
Published: February 2025

Abstract
In lithium–sulfur batteries (LSBs), the dissolution of lithium polysulfides (LiPSs) triggers the shuttle effect to lose active materials irreversibly, leading to the fast deterioration of electrochemical performance. Rational designs on the separator membrane could mitigate the shuttle effect. However, the development of efficient separators economically remains a challenging task, aggressively limiting the commercial use of LSBs. This work reports the engineering of commercial molybdenum diselenides (MoSe2) flakes to mitigate the shuttle effect of LSBs, by forming rich Se vacancies via a potassium (K) intercalation and de-intercalation reaction. The Se vacancy in MoSe
x
flakes significantly enhances the adsorption capacity of LiPSs and accelerates the Li+ diffusion kinetics, thereby alleviating the shuttle effect and enhancing the energy storage performance. This directly improves the energy storage performance of the LSBs by incorporating the MoSe
x
flakes into the separator membrane, giving a high capacity retention rate of 94.6% at 2 C after 500 cycles, with a reversible specific capacity as high as 452 mAh g−1. This work offers a new strategy for the design and synthesis of vacancy rich transition metal chalcogenides for high-performance LSBs and beyond.
Improving the quality of back contact interface in Cu2ZnSn(S,Se)4 solar cells by inserting a thin Mg(OH)2 intermediate layer
Authors: Zhang Xingyu , Wang Lingling , Wang Yawei , Zhao Xiangyang , Fang Rong , Guo Rui , Zhou Yue , Zhang Xintong , Liu Yichun 
Published: February 2025

Abstract
Modifying the back contact interface plays a key role in improving the efficiency of Cu2ZnSn(S,Se)4 (CZTSSe) solar cells. Aiming at the phase decomposition and carrier recombination issues in the CZTSSe/Mo back contact interface, an ultra-thin Mg(OH)2 intermediate layer was introduced between the Mo substrate and the CZTSSe absorber layer. The Mg(OH)2 intermediate layer effectively suppressed the interface phase decomposition reactions and inhibited the generation of interface secondary phases. Meanwhile, during the high-temperature selenization process, the Mg2+ doped into CZTSSe at the back contact interface, reducing the defects and band offset at the CZTSSe/Mo interface. The performance of the device was improved, with a significant increase in efficiency compared to the control device. This work highlights the modification effect of Mg(OH)2 for improving back contact and also provides an easy-handling method to achieve high-performance CZTSSe solar cells.
Mechanical behaviour of cis-1,4-polyisoprene under uniaxial tension with silica and POSS filling: a coarse-grained molecular dynamics simulation
Authors: Wei Dahai , Zeng Fanlin , Cui Jianzheng , Wang Youshan 
Published: February 2025

Abstract
In this paper, the iterative Boltzmann inversion (IBI) method has been employed to develop the coarse-grained (CG) force field of cis-1,4-polyisoprene (PI) rubber and its silica-filled and POSS-filled composites. Uniaxial tension simulations have been conducted for the pure PI model, the silica-filled PI model, and the POSS-filled PI model, as well as their particle grafting and matrix cross-linking models. By examining the evolution of molecular chains, filled particles, and the entire matrix in terms of mechanical behaviour, it was found that particle-induced molecular chain straightening is the primary factor contributing to the elevated macroscopic stress level observed in the particle-filled PI model. However, the ungrafted silica particles do not result in an increase in the stress level of the system due to the weaker interactions. The grafting and matrix cross-linking processes serve to enhance this induced process, with the former increasing particle roughness and the latter increasing molecular chain roughness. In terms of the entire condensed system, the macroscopic stress level of the system is strongly correlated with the inhomogeneity of the microscopic strain. The inhomogeneity of the strain distribution in the system demonstrates the existence of a region of strain concentration, which leads to large deformations, resulting in the loosening of the structure and a decrease in the load-carrying capacity. The nucleation of microvoids in the system cannot be attributed to microscopic stress concentrations, which are more likely to occur in the weak interaction region. In POSS-filled systems, the weak interaction region is located between the substrate and the substrate, which explains the formation of microvoids in this region. In contrast, in silica-filled systems, the weak interaction region is between the substrate and the filler, resulting in microvoids forming at the filler-substrate interface. Silica can compensate for the weak interaction region by grafting and mixing with the POSS filler, which causes the nucleation of microvoids to shift to the substrate
Output prediction summary deep echo state network for multivariate chaotic time series forecasting
Authors: Wang Lei , Lun Shuxian 
Published: February 2025

Abstract
In this paper, a novel multi-reservoir model called output prediction summary deep echo state network (OPS-DESN) is proposed for multivariate time series forecasting. OPS-DESN consists of a series of chain-connected feature extraction modules and a re-prediction module. Firstly, the input sequence is chosen by calculating the Pearson correlation coefficient between each dimensional component of the original data and the target output. Secondly, the number of feature extraction modules in OPS-DESN equals the dimension of the input sequence. The single dimensional components in the input sequence are allocated to each feature extraction module in descending order of correlation degree. Each external input component is combined with the previous module output, they are input into the current module for prediction. The outputs of all feature extraction modules are collected and used as input to the re-prediction module for re-fitting. Thirdly, to further enhance the prediction accuracy of OPS-DESN, grey wolf optimizer is selected as the parameter tuning method. Finally, prediction experiments conducted on two sets of theoretical and two sets of actual series verify the prediction performance of OPS-DESN.
Dual Horn MIMO antenna using SIW technology for mmWave high speed vehicular communication
Authors: Singh Mandloi Mantar , Malviya Leeladhar 
Published: February 2025

Abstract
The current research investigation proposes solutions for the high speed, high data rate, reliability and high penetration losses using substrate-integrated waveguide (SIW) optimized horn antenna technology. A dual horn MIMO antenna with the cavity holes is designed using multilayer substrates Rogers/Duroid 5880 and Rogers RO3003 of size 56.31 × 35.06 × 1.54 mm
3 and it provides wide band frequency range of 26.63–35.30 GHz. The critical design parameters and their impact are also included here. The gain and radiation efficiency in the band are 6.94–8.93 dBi and 96.1%–98% respectively. The proposed H-plane dual horn MIMO antenna is able to receive signals in all directions in this research. The ECC is 0–0.002 and the TARC is 8.69 GHz in the band. The CCL in the band is less than 0.5 as per ITU. The impact of MEG using isotropic and Gaussian environments and multipath propagation w.r.t.NLOS are also carried out in this research.
Investigation on the quench characteristics of parallel high temperature superconducting tapes
Authors: Si Wenze , Li Xianhao , Xu Ying , Zhou Xiao , Ren Li , Zhang Haipeng , Tong Yingjie , Zhou Yunshu , Li Dazhi 
Published: February 2025

Abstract
The thermal load on high-temperature superconducting (HTS) tapes during quenching poses a threat to the stable operation of superconducting magnets. To protect superconducting coils and cables, this paper investigates the quench characteristics of HTS tapes as a basis. First, coupled with a reduced-dimensional thermal model and current redistribution model, a finite element method (FEM) model based on the 3D T-A formulation for a single HTS tape was built. Taking into account the terminal resistances and circuit inductances, the quench characteristics of parallel HTS tapes can be further analyzed by the field-circuit model. Then, a platform for detecting local quenches was constructed to verify the simulation results, and the experimental procedure was explained in detail, along with the test samples. Finally, we present the quench characteristics of single HTS tape, parallel HTS tapes, and stacked HTS tapes, which were found to be consistent with the simulation results. The parallel structure significantly reduces the risk of local quench compared to a single HTS tape. Due to contact resistances, the quench time of parallel tapes is longer than stacked tapes.
Neural Networks for cosmological model selection and feature importance using Cosmic Microwave Background data
Authors: Ocampo I. , Cañas-Herrera G. , Nesseris S. 
Published: February 2025

Abstract
The measurements of the temperature and polarisation anisotropies of the Cosmic Microwave Background (CMB) by the ESA Planck mission have strongly supported the current concordance model of cosmology. However, the latest cosmological data release from ESA Planck mission still has a powerful potential to test new data science algorithms and inference techniques. In this paper, we use advanced Machine Learning (ML) algorithms, such as Neural Networks (NNs), to discern among different underlying cosmological models at the angular power spectra level, using both temperature and polarisation Planck 18 data. We test two different models beyond ΛCDM: a modified gravity model: the Hu-Sawicki model, and an alternative inflationary model: a feature-template in the primordial power spectrum. Furthermore, we also implemented an interpretability method based on SHAP values to evaluate the learning process and identify the most relevant elements that drive our architecture to certain outcomes. We find that our NN is able to distinguish between different angular power spectra successfully for both alternative models and ΛCDM. We conclude by explaining how archival scientific data has still a strong potential to test novel data science algorithms that are interesting for the next generation of cosmological experiments.
Successful νp-process in neutrino-driven outflows in core-collapse supernovae
Authors: Friedland Alexander , Mukhopadhyay Payel , Patwardhan Amol V. 
Published: February 2025

Abstract
The origin of the solar system abundances of several proton-rich isotopes, especially
92,94Mo and 96,98Ru, has been an enduring mystery in nuclear astrophysics. An
attractive proposal to solve this problem is the νp-process, which can operate in
neutrino-driven outflows in a core-collapse supernova after the shock is launched. Years of
detailed studies, however, have cast doubt over the ability of this process to generate
sufficiently high absolute and relative amounts of various p-nuclei. The νp-process is also
thought to be excluded by arguments based on the long-lived radionuclide 92Nb. Here, we
present explicit calculations, in which both the abundance ratios and the absolute yields of the
p-nuclei up to A ≲ 105 are successfully reproduced, even when using the modern (medium
enhanced) triple-α reaction rates. The process is also shown to produce the necessary
amounts of 92Nb. The models are characterized by subsonic outflows and by the protoneutron
star masses in the ≳ 1.7 M
⊙ range. This suggests that the Mo and Ru p-nuclides
observed in the Solar System were made in CCSN explosions characterized by an extended
accretion stage.