Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands by Xiaoqing Lu, Shuxian Wei, Chi-Man Lawrence Wu, Ning Ding, Shaoren Li, Lianming Zhao, Wenyue Guo

“…We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2 (L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″ = 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution. …”
Get full text

A scoping review of conventional and laser acupuncture as a modality of treatment for migraine by Chizoba ANYIMUKWU, Vinayak K. NAHAR, Sunita KAPUR, Manoj SHARMA

“…Limitations of this review included varied dosage of acupuncture among different studies, small sample sizes, and lack of behavioral theory-based approaches in promoting this modality. …”

Intelligent emergency assisted decision-making method based on standard digitalization: Hazardous chemical accidents in industrial parks by Zhenxiang Tao, Xiaohan Liu, Ying Li, Peifeng Hu, Weitong Tang, Ning Luo, Jiansong Wu, Rui Yang

“…First, our study examined the underlying theory of standardized digital transformation and event-chain evolution. …”
Get full text

Study of COVID-19 cases with real data analysis by Wedad Albalawi, Kottakkaran Sooppy Nisar, Nadir Omer, Adnan Aslam, Takasar Hussain, Muhammad Ozair, Shahid Hussain, Nida Hameed

“…After the calculation of reproduction number, global stability of disease free equilibrium is proved using Lyapunov function theory where as graph theoretic approach is utilized to discuss the ultimate behavior of infection present constant level. …”
Get full text

A Coupled Elastoplastic Damage Dynamic Model for Rock by Xuelong Hu, Ming Zhang, Xiangyang Zhang, Min Tu, Zhiqiang Yin, Haifeng Ma, Minke Duan

“…In this model, unified strength theory is taken as the yield criterion; to reflect the different damage evolution law of rocks under tension and pressure conditions, the effective plastic strain and volumetric plastic strain are used to represent the compressive damage variable and the equivalent plastic strain is used to represent the tensile damage variable; the plastic hardening behavior and strain rate effect of rocks are characterized by piecewise function and dynamic increase factor function, respectively; Fortran language and LS-DYNA User-Defined Interface (Umat) are used to numerically implement the constitutive model; the constitutive model is verified by three classical examples of rock uniaxial and triaxial compression tests, rock uniaxial tensile test, and rock ballistic test. …”
Get full text

Innovative activity of Polish enterprises – a strategic aspect. The similarity of NACE divisions by Edyta Bielińska-Dusza, Monika Hamerska

“…The authors can also conclude that clusters listed on the basis of the share of innovative companies that introduced new or improved products and clusters listed on the basis of the share of innovative companies that introduced new or improved business processes are very similar. Implications for theory and practice: The combined value of the considerations presented in the paper is the possibility of obtaining supplementary information about the homogeneity of innovative activities of said enterprises in an individual NACE division. …”
Get full text

Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study by Laassouli Abdelmounaim, Moulaoui Lhouceine, Najim Abdelhafid, Archi Marouane, Karouchi Mohamed, Rahmani Khalid, Lachtioui Youssef, Bajjou Omar

“…This study investigates the impact of chlorine (Cl) doping on the electronic and optical properties of the perovskite CH3NH3SnI3 (MA-SnI3) using density functional theory (DFT) calculations. We explore Cl doping concentrations of 8.33%, 16.66%, and 25%, analyzing the resulting changes in bandgap, density of states, and absorption coefficient. …”
Get full text

Functional Autonomy Affects Elderly Spatial Perception in Body-Centered Coordinates by Giorgia Committeri, Valentina Sebastiani, Francesco de Pasquale, Massimiliano Stocchi, Chiara Fini

“…According to the action-specific theory of perception, a person’s dynamic ability to act in the environment affects her/his spatial perception. …”
Get full text

Study on the Failure Characteristics of Coal Wall Spalling in Thick Coal Seam with Gangue by Guosheng Li, Zhenhua Li, Feng Du, Zhengzheng Cao

“…Besides, the damage depth, width, and stress environment of coal wall panel caused by the position of gangue were mainly studied, and the failure mechanics model of coal seam containing gangue was established by using the stability theory of pressure bar. The results show that, compared with coal wall spalling in coal seam without gangue, coal seam with the lower and middle gangue has a significant weakening effect on the wall spalling, and coal seam with the upper gangue has little effect on the wall spalling. …”
Get full text

«Sincere friend of Siberia» V. I. Semevsky by S. V. Gavrilov, Yu. O. Kurenkova

“…It is noted that the study of the situation of mine workers was not purely scientific, but had a practical component in the context of the implementation of the «theory of small matters» in the form of the creation of the so-called Siberian capital to help people who lost their health in the process of work.…”
Get full text

Consequences of non-Markovian healing processes on epidemic models with recurrent infections on networks by José Carlos M Silva, Diogo H Silva, Francisco A Rodrigues, Silvio C Ferreira

“…We analytically develop a theory for the epidemic lifespan on star graphs with a center and K leaves, which mimic hubs on networks, showing that the epidemic lifespan scales with a non-universal power-law. …”
Get full text

Corroborating the magnetic easy axis of epitaxial (100) α-iron and (0001) BaFe12O19 thin films by 57Fe Mössbauer spectroscopy by Y. E. Li, J. Shine, C. Guguschev, M. Brützam, D. G. Schlom, N. Ravi

“…Data further confirm that the easy axis of magnetization lies along the ⟨100⟩ family of directions of the cubic α-iron film. The relevant theory to understand the relative intensities in a magnetic Mössbauer spectrum is outlined and is applied to interpret the intensity ratio of the Mössbauer spectral lines of a more complex hexaferrite magnetic system, BaFe12O19, grown on a single crystal substrate of Sr1.03Ga10.81Mg0.58Zr0.58O19. …”
Get full text

Possibilities of using immersive learning based on abstract highly formalized mathematical models for training future mathematics teachers by Valentina A. Matveeva, Olga Yu. Zaslavskaya

“…The study of the problem is considered using the example of the mathematics section “Number Theory”. The asymmetric RSA encryption system is chosen as the observed model. …”
Get full text

From Homo Economicus to Homo Eudaimonicus: Anthropological and Axiological Transformations of the Concept of Happiness in A Secular Age by U. I. Lushch-Purii

“…The preconditions of the contemporary appeal to Aristotle’s eudaimonic theory of happiness are elucidated. The main characteristics of homo economicus anthropological model and reasons for its collapse in the contemporary world are analyzed. …”
Get full text

Regional Boundary Control of Traffic Network Based on MFD and FR-PID by Xin Yang, Juncheng Chen, Mantun Yan, Zhao He, Ziyan Qin, Jiandong Zhao

“…In order to effectively alleviate the traffic congestion of the regional road network, aiming at the problem of lack of accurate OD data of the road network, a regional boundary control method of the traffic network based on fuzzy RBF neural network PID (FR-PID) is proposed by combining the theory of macroscopic fundamental diagram (MFD). Firstly, based on the traffic survey, the simulation model of the study area is built, and the basic data such as the traffic flow and the time occupation rate of each road section are obtained. …”
Get full text

THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\))  MATERIALS WITH MANGANESE DOPING by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

“… In this study, we conducted a density functional theory investigation of the structural, electronic, magnetic, and optical properties of manganese-doped lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 (BZT) materials. …”
Get full text

Near‐surface permafrost extent and active layer thickness characterized by reanalysis/assimilation data by Zequn Liu, Donglin Guo, Wei Hua, Yihui Chen

“…Reanalysis/assimilation data in theory can make up for the lack of observations, but how they characterize permafrost extent and active layer thickness remains unclear. …”
Get full text

Simulating responses of riparian ecosystem network complexity to flow regime shifts in arid regions by Mengmeng Zhang, Chengyi Zhao, Jianting Zhu, Wangya Han, Wenqi Jiang

“…This study applied a modified community-wide population model, integrated with network theory, to simulate the responses of the riparian ecosystem to potential future flow regimes in a desert oasis in northwestern China. …”
Get full text

Quantification and optimization of platinum–molybdenum carbide interfacial sites to enhance low-temperature water-gas shift reaction by Ruiying Li, Jingyuan Shang, Fei Wang, Qing Lu, Hao Yan, Yongxiao Tuo, Yibin Liu, Xiang Feng, Xiaobo Chen, De Chen, Chaohe Yang

“…By combining sacrificial CO adsorption per Pt atom, Density Functional Theory calculations, and CO chemisorption measurements, we establish a direct correlation between the monolayer Pt nanocluster size and the number of interfacial perimeters on Pt/α-MoC1-x catalysts. …”
Get full text

Mapping indefinite causal order processes to composable quantum protocols in a spacetime by Matthias Salzger, V Vilasini

Get full text