The impact of digital technologies on modern society. An example of a social credit rating system in China by A. P. Klimovich

“…The issue on the first principles of Internet building in China has been considered. …”
Get full text

Effects of Homogeneous Doping on Electron–Phonon Coupling in SrTiO₃ by Minwoo Park, Suk Bum Chung

“…To describe the very low doping concentration, we tuned the homogeneous background charge, from which we obtained a first-principles result on the doping-dependent phonon frequency that is in good agreement with experimental data for Nb-doped STO. …”
Get full text

Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…In practice, these are obtained either by semi-empirical tuning, requiring prior knowledge, or, more correctly, by using predictive but expensive first-principles calculations. Here, we present a machine learning model based on equivariant neural networks which uses atomic occupation matrices as descriptors, directly capturing the electronic structure, local chemical environment, and oxidation states of the system at hand. …”
Get full text

Enhancing CO₂ Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways by Shunnian Wu, W. P. Cathie Lee, Hashan N. Thenuwara, Xu Li, Ping Wu

“…In our investigation, we combined first-principles calculations with experimental approaches to explore the crystal and electronic structural changes in MgO doped with high-valence elements (Al, C, Si, and Ti) and their interactions with CO₂. …”
Get full text

Mathematical modeling of quorum sensing dynamics in batch culture of luminescent bacterium <i>Photobacterium phosphoreum</i> 1889 by S. I. Bartsev, A. B. Sarangova

“…An illustration of the phenomenological approach is given, which captures the most significant general principles or patterns of interactions; the specific values of the parameters cannot be calculated from the first principles, but are determined empirically. An appropriate interpretation is also chosen empirically and pragmatically. …”
Get full text

WALLABY Pilot Survey: Star Formation Enhancement and Suppression in Gas-rich Galaxy Pairs by Qifeng Huang, Jing Wang, Xuchen Lin, Se-Heon Oh, Xinkai Chen, B. Catinella, N. Deg, H. Dénes, B. -Q. For, B. S. Koribalski, K. Lee-Waddell, J. Rhee, A. X. Shen, Li Shao, K. Spekkens, L. Staveley-Smith, T. Westmeier, O. I. Wong, A. Bosma

“…Quantifying the interaction stages and strengths with parameters motivated by first-principles analysis, we find that, at fixed stellar and H i mass, the alteration in the SFR of galaxy pairs starts when their dark matter halos are encountered. …”
Get full text

Interface effects in the phase determination of Hf0.5Zr0.5O2 epitaxial thin films by Jesse Schimpf, Wang Zhang, Mahir Manna, Sandhya Susarla, Xue-Zeng Lu, James M. Rondinelli, Lane W. Martin

“…X-ray diffraction and scanning transmission electron microscopy verify the phases present, and capacitor-based studies reveal ferroelectric behavior (or lack thereof) consistent with the phases observed. First-principles calculations suggest that forming oxygen vacancies in Hf0.5Zr0.5O2 lowers its work function, driving electrons away and helping to stabilize the ferroelectric phase. …”
Get full text

The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation by Xing-fu Zheng, Xing-fu Zheng, Xing-fu Zheng, Jin-lan Xia, Jin-lan Xia, Zhen-yuan Nie, Zhen-yuan Nie, Hong-peng Cao, Hong-peng Cao, Rui-Jia Hu, Yu-ting Liang, Hong-chang Liu, Hong-chang Liu

“…In this study, by combining experiments and first-principles density functional theory (DFT) calculations, the impact and related mechanisms of pyrite (FeS2) on stibnite (Sb2S3) bioleaching were studied for the first time. …”
Get full text

Integrating biomarkers for hemostatic disorders into computational models of blood clot formation: A systematic review by Mohamad Al Bannoud, Tiago Dias Martins, Silmara Aparecida de Lima Montalvão, Joyce Maria Annichino-Bizzacchi, Rubens Maciel Filho, Maria Regina Wolf Maciel

“…This review highlights a critical gap in the availability of computational models based on phenomenological or first-principles approaches that effectively incorporate affordable and routinely used clinical test results for predicting blood coagulation. …”
Get full text

Effect of Al and Ta Impurities on Si Adsorption on (001) and (111) Surfaces of B1-TiN by Yury M. Koroteev, Leonid A. Svyatkin, Sergey O. Ognev, Vyacheslav M. Silkin

“…In the present work, with the help of first-principles calculations of electronic and atomic structure of (001) and (111) surfaces of the Ti_1−x−yAl<i>_x</i>Ta<i>_y</i>N system with adsorbed Si atom and the interatomic bond study apparatus based on the calculation of a crystal orbital Hamilton population and a crystal orbital bond index, the nature of the bonds between adsorbed Si and the N, Ti, Al, and Ta atoms of the Ti_1−x−yAl<i>_x</i>Ta<i>_y</i>N surface system has been studied. …”
Get full text