Article
Chemistry, Multidisciplinary
B. R. Raajaraman, N. R. Sheela, S. Muthu
Summary: In this study, density functional theory and vibrational spectroscopic analysis were used to investigate the structure, physiochemical parameters, and biological behaviors of 4-phenylbutyrophenone. Various methods were employed to characterize the compound, compare its properties with known antipsychotic drugs, and explore its drug-like nature. Molecular docking studies supported the neurological activity of 4-phenylbutyrophenone, positioning it as a potential candidate for neuroleptic drugs.
Article
Spectroscopy
Ranjith Balu, Anthoniammal Panneerselvam, Gautham Devendrapandi, Jothi Ramalingam Rajabathar, Hamad A. AL-Lohedan, Dhaifallah M. Al-dhayan
Summary: The present study employs quantum computational methods to analyze the structure and chemistry of PMCBD. Calculations are compared to measurements to determine the bond angle, length, and dihedral angle. FT-IR spectra parameters and electronic transitions are obtained using VEDA4 software and TD-SCF/DFT/B3LYP calculations. Density functional computations, Mulliken analysis, and NBO analysis provide insights into charge levels and molecular properties. Additionally, ESP mapping and non-linear optical detection of PMCBD are discussed using Multiwfn software.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemistry & Molecular Biology
Hye Ree Yoon, Chong Chul Chai, Cheol Hee Kim, Nam Sook Kang
Summary: This study evaluated the impact of atomic substitution on biological activity using both experimental and in silico methods, focusing on the interactions of PAK4 with compounds. Results showed differences in interaction energy between electron-withdrawing groups (EWGs) and electron-donating groups (EDGs) in the hinge region residues of PAK4 protein.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Praful S. Patil, Nagaiyan Sekar
Summary: This study theoretically investigates the nonlinear optical properties of natural hydroxyanthraquinones using the DFT method, and the results indicate that these compounds exhibit appreciable NLO properties. The computational results are consistent with the reported experimental results.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Physical
Manoj Kumar Chaudhary, Preeti Prajapati, Karnica Srivastava, Keilla Facanha Silva, Bhawani Datt Joshi, Poonam Tandon, Alejandro Pedro Ayala
Summary: The study presented the structural, spectroscopic, and physicochemical properties of ricobendazole (RBZ) using experimental and computational methods. Various analyses such as conformational analysis, reactivity demonstrations, and molecular docking were performed to understand RBZ's characteristics and potential binding sites.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Environmental Sciences
Zhipeng Dai, Lu Zhao, Shuchuan Peng, Zhengbo Yue, Xinyuan Zhan, Jin Wang
Summary: This study demonstrates the significant impact of manganese doping on the surface electronic structure of biochar, enhancing the removal efficiency of oxytetracycline and accelerating electron transfer. Manganese doping promotes the formation of free radicals and increases ionization of biochar, providing new insights into the regulation of surface electronic structures by transition metal elements.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Polymer Science
Leonardo Anchique, Jackson J. Alcazar, Andrea Ramos-Hernandez, Maximiliano Mendez-Lopez, Jose R. Mora, Norma Rangel, Jose Luis Paz, Edgar Marquez
Summary: The study investigates the molecular interactions between antibiotics and NSAIDs with chitosan and graphene oxide as potential adsorbents, finding graphene oxide and chitosan as promising adsorbents for removing emerging pollutants from water.
Review
Chemistry, Multidisciplinary
Nayanthara Asok, Joshua R. Gaffen, Thomas Baumgartner
Summary: Recent advances in synthetic chemistry have led to the transformation of main-group molecules into powerful materials with a wide range of applications. Electron-deficient materials have been particularly targeted due to their limited availability and stability. Understanding their electronic and molecular interactions is crucial to expand their utility. Incorporating electron-deficient main-group elements, such as boron, into organic frameworks was considered effective, but challenging conditions have led to the exploration of other elements. Heavy main-group elements like Si, Ge, P, As, Sb, Bi, S, Se, and Te are advantageous for electron-accepting materials. Organophosphorus species, especially phosphole, have unique properties and are extensively studied in materials chemistry research. They have outstanding electronic, chemical, and structural properties, making them suitable for various applications.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Physical
Meng Li, Xinjie Wan, Xin He, Chunying Rong, Shubin Liu
Summary: In this study, the impact of external electric fields on the molecular structure and reactivity properties of benzoic acid was systematically investigated. The results showed that the aromaticity and acidity properties of benzoic acid undergo changes under different strengths of external electric fields, which can be explained by variations in reactivity descriptors and partial charges. This study provides novel insights into the influence of external fields on electronic properties and serves as a guide for future research in this area.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Ranjan K. Mohapatra, Mohammad Azam, Pranab K. Mohapatra, Ashish K. Sarangi, Mohnad Abdalla, Lina Perekhoda, Oval Yadav, Saud I. Al-Resayes, Kim Jong-Doo, Kuldeep Dhama, Azaj Ansari, Veronique Seidel, Sarika Verma, Mukesh K. Raval
Summary: This study investigates the inhibitory potential of compounds against SARS-CoV-2 infection through computer simulations. The compounds were evaluated based on docking scores, ligand efficiency, and binding free energy, and their pharmacokinetic properties and electronic structures were analyzed. Compound-5 showed the best binding affinity against all targets, while compounds 1, 3, and 5 were found to be less toxic and suitable for oral consumption.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2022)
Article
Chemistry, Physical
Xin He, Tian Lu, Chunying Rong, Shubin Liu, Paul W. Ayers, Wenjian Liu
Summary: Considerable research interest has been observed in recent literature regarding the development and applications of information-theoretic approach (ITA) quantities in density functional theory. These ITA quantities are explicit density functionals with continuous and well-behaved local distributions in real space. By systematically analyzing the topological behavior of four representative ITA quantities, namely Shannon entropy, two forms of Fisher information, and relative Shannon entropy, our work further develops ITA. The topological analyses for 103 molecular systems provide new insights into bonding interactions and physiochemical properties, such as electrophilicity, nucleophilicity, acidity, and aromaticity. Comparisons with results from other functions demonstrate the potential of our results as a methodological approach and practical tool for elucidating chemical bonding and reactivity propensity.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Polymer Science
Mansur S. Miftakhov, Seda A. Torosyan, Fanuza A. Gimalova, Sergey L. Khursan, Zoya F. Nuriakhmetova, Elena V. Shchurik, Olga. A. Kraevaya, Aleksandr F. Shestakov, Pavel A. Troshin
Summary: This article introduces the synthesis of methylene-separated bis(thieno[3,2-b]pyrroles) and thieno[3,2-b]pyrrolopyrroles polymeric materials, which were found to be insoluble in organic solvents. The synthesized polymers were tested as cathode materials in potassium-ion batteries and displayed promising electrochemical performances.
Article
Chemistry, Physical
M. Amalanathan, M. Sony Michael Mary, M. Latha Beatrice, S. Mary Delphine, H. Marshan Robert, A. R. Twinkle, Zoran Ratkovic, Y. Samson
Summary: The complete geometrical parameters of the synthesised compound were calculated using Density Functional Theory method. The molecular spectra were analysed by comparing experimental results with theoretical calculations. Chemical reactive sites and antibacterial properties were revealed through various analyses.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Physical
Yoshio Nishimoto, Dmitri G. Fedorov
Summary: The combination of the DFTB formulation with the fragment molecular orbital method and periodic boundary conditions allows for the evaluation of long-range electrostatics and dispersion using the Ewald summation technique. Analytical derivatives of energy with respect to atomic coordinates and lattice parameters are formulated, and the method's accuracy is confirmed through comparison with numerical gradients and DFTB without fragmentation. The approach is effectively applied to study polarization, charge transfer, and interactions in solutions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Arslan R. Shaimardanov, Dmitry A. Shulga, Vladimir A. Palyulin
Summary: The accurate reproduction of molecular electrostatic potential (MEP) is crucial for describing electrostatic interactions in molecular modeling. Most classical molecular mechanics force fields use atom-centered point charges to describe MEP, but it has been pointed out that this approximation is not always sufficient. Anisotropic models have been proposed for better describing MEP of groups such as amino and heavy halogens. This report demonstrates that anisotropic models for formally charged groups can bring improvements in MEP reproduction, comparable to those for neutral groups.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Yichao Wang, Changqing Feng, Maoyuan Zhao, Chenyu Shan, Feng Liu, Qingxin Lei, Ziheng Zhou, Shubin Liu
Summary: This paper presents a portable gamma-ray spectrometer for real-time and in-situ gamma-ray detection applications. By combining a quasi-hemispherical CdZnTe (CZT) semiconductor detector and a Geiger-Muller (GM) counter, a wide dose rate range is achieved with a relative error of less than 10%. The spectrometer provides high energy resolution spectrum for nuclide identification and high precision dose rate at low dose rates.
APPLIED RADIATION AND ISOTOPES
(2023)
Article
Instruments & Instrumentation
Fan Zhou, Zhe Cao, Qishuai Ge, Qiang Zhang, Dongfeng Zhao, Shubin Liu, Yang Chen
Summary: A fully digital phase processing system is demonstrated to improve the real-time performance of a phi-OTDR. With digital down-conversion and FPGA hardware calculation, the phase of Rayleigh scattering light can be demodulated in real-time. The system shows the same vibration detection performance as offline data processing and has good stability. Dynamic strain sensing with a sensing distance of 50 km, an interrogation rate of 1 kHz, and a spatial sampling interval of 1 m is experimentally demonstrated, indicating the real-time detection capability of the fully digital signal processing system for phi-OTDR under long distance and high resolution conditions.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Chemistry, Multidisciplinary
Shiqi Sun, Shubin Liu, Yanjun Chen, Lei Li, Qiang Bai, Zhen Tian, Que Huang, Yanzhong Wang, Xiaomin Wang, Li Guo
Summary: A new type of Fe/Mn/Co co-substituted Na3V2(PO4)(3) with nitrogen-doped carbon coating (NFMC) is synthesized via a facile sol-gel route. This material exhibits improved electronic conductivity, higher capacity, and enhanced structural stability, making it a promising candidate for sodium ion batteries.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Fisheries
Delong Meng, Qiang Hao, Qingshuang Zhang, Zhe Yu, Shubin Liu, Yalin Yang, Chao Ran, Zhen Zhang, Zhigang Zhou
Summary: This study investigated the beneficial effects of a compound of paraprobiotic and postbiotic (CPP) derived from autochthonous microorganisms on the growth, health, and gut microbiota of common carp. The results showed that CPP supplementation significantly improved the immune response, reduced liver lipid deposition, alleviated liver and intestinal damage and inflammation, and improved gut microbiota abundance and diversity.
Article
Chemistry, Multidisciplinary
Mitchell T. Giordano, Katelyn M. Kitzinger, Pedro de Jesus Cruz, Shubin Liu, Jeffrey S. Johnson
Summary: A bifunctional iminophosphorane (BIMP)-catalyzed method was developed for the synthesis of densely functionalized cyclohexanols via a Michael/aldol domino reaction. The reaction establishes five contiguous stereocenters with high diastereoselection and enantioselectivity. Mechanistic studies revealed the achievement of stereoconvergency through kinetically controlled cyclization after initial diastereodivergent Michael addition. The findings contrast the previously reported crystallization-driven stereoconvergency in similar systems, but the operational attributes remain attractive.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Engineering, Electrical & Electronic
Yuhao Zhang, Chenxi Han, Shubin Liu
Summary: This study proposes a digital calibration technique for time-interleaved analog-to-digital converters with any interleaving factor, which can calibrate gain, timing, and bandwidth mismatches. A simulated annealing algorithm is used to search the optimum calibration coefficients for the error correction module, possessing a customizable search range and precision. Furthermore, the calibration technique is effective for the single-tone and multi-tone input signals in the whole Nyquist frequency. In the case of an 8-channel 12-bit TI-ADC with fixed mismatches, simulations show an SNDR improvement of 46.38 dB for a single-tone input and an SNDR improvement of 29.23 dB for a multi-tone input.
MICROELECTRONICS JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Dongbo Zhao, Xin He, Paul W. Ayers, Shubin Liu
Summary: Accurately and efficiently determining the polarizabilities of excited states is a challenge in both experimental and computational studies. This research demonstrates that density-based functions can be used to predict excited-state polarizabilities and verifies their correlation and predictability through experiments.
Article
Astronomy & Astrophysics
Yonghao Chen, Yiwei Yang, Zhizhou Ren, Wei Jiang, Ruirui Fan, Han Yi, Rong Liu, Jingyu Tang, Hantao Jing, Yang Li, Qiang Li, Zhixin Tan, Qi An, Jiangbo Bai, Jie Bao, Yu Bao, Ping Cao, Haolei Chen, Qiping Chen, Zhen Chen, Zengqi Cui, Changqing Feng, Keqing Gao, Xiaolong Gao, Minhao Gu, Changcai Han, Zijie Han, Guozhu He, Yongcheng He, Yang Hong, Yiwei Hu, Hanxiong Huang, Xiru Huang, Haoyu Jiang, Zhijie Jiang, Ling Kang, Bo Li, Chao Li, Jiawen Li, Xiao Li, Jie Liu, Shubin Liu, Xingyan Liu, Ze Long, Guangyuan Luan, Changjun Ning, Mengchen Niu, Binbin Qi, Jie Ren, Xichao Ruan, Zhaohui Song, Kang Sun, Zhijia Sun, Xinyi Tang, Binbin Tian, Lijiao Wang, Pengcheng Wang, Zhaohui Wang, Zhongwei Wen, Xiaoguang Wu, Xuan Wu, Likun Xie, Xiaoyun Yang, Li Yu, Tao Yu, Yongji Yu, Guohui Zhang, Linhao Zhang, Qiwei Zhang, Xianpeng Zhang, Yuliang Zhang, Zhiyong Zhang, Luping Zhou, Zhihao Zhou, Kejun Zhu
Summary: This article presents the experimental measurement of the 232Th(n, f) cross section at the China Spallation Neutron Source (CSNS) Back-streaming neutron facility (Back-n), which stands as the only experimental data in the 200-300 MeV region in the current Experimental Nuclear Reaction Data (EXFOR) library.
Article
Engineering, Multidisciplinary
Xu Shan, Bin Miao, Zhe Cao, ZhenYu Sun, YiRen Li, Kai Liu, XingYu Guo, SanBiao Qu, ZhenPeng Su, ChengLong Shen, ZongHao Pan, Xin Li, XinJun Hao, XiaoPing Yang, Chao Tian, Yu Jiang, ShuBin Liu, Qi An, XiangJun Chen, YuMing Wang
Summary: On June 23, 2020, a Chinese geosynchronous satellite was launched, which carried a plasma detection package to monitor the space environment. The low energy ion spectrometer (LEIS), one of the primary instruments in the package, demonstrated three-dimensional measurement of ions in space with a large field of view and wide energy range. The observations revealed clear signatures of surface charging and storm/substorm ion injections, providing valuable insights into the space ion environment and aiding in space weather forecasting.
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2023)
Article
Engineering, Chemical
Heng Zhang, Hongjian Ni, Henglin Yang, Li Fu, Yuan Wang, Shubin Liu, Bin Huang, Zixin Wang, Gang Chen
Summary: A simulation model of pebbled sandstone was established using the discrete element method, considering the random filling of high-strength gravels. The influence of gravel content on the strength parameters and breaking state of the pebbled sandstone samples was analyzed. Additionally, a DEM model of PDC cutting rocks was established, and the Stribeck effect of contact friction between the PDC cutter and the rock was analyzed. Field tests showed that employing composite impactors in pebbled sandstone formations significantly reduced drilling vibration, improved ROP, and protected bits and downhole instruments.
Article
Engineering, Electrical & Electronic
Longjie Zhong, Shubin Liu, Pengpeng Shang, Wenfei Cao, Zhangming Zhu
Summary: This article proposes a dynamic-amplifier-specific oversampling successive approximation (DA-OSA) readout technique to overcome gain variation problems in MEMS capacitive accelerometers for IoT applications. Experimental results show that the proposed readout circuit achieves variable signal bandwidth (100 Hz to 10 kHz), power consumption (5.4 to 216 mu W), and low gain variation (1.2%) for sampling frequencies ranging from 10 kHz to 1 MHz.
IEEE JOURNAL OF SOLID-STATE CIRCUITS
(2023)
Article
Physics, Nuclear
Zhizhou Ren, Yiwei Yang, Rong Liu, Bangjiao Ye, Zhongwei Wen, Jie Wen, Hairui Guo, Yonghao Chen, Han Yi, Weili Sun, Jie Yan, Zijie Han, Xingyan Liu, Qiping Chen, Tao Ye, Jiangbo Bai, Qi An, Huaiyong Bai, Jie Bao, Ping Cao, Pinjing Cheng, Zengqi Cui, Ruirui Fan, Changqing Feng, Minhao Gu, Fengqin Guo, Changcai Han, Guozhu He, Yongcheng He, Yuefeng He, Hanxiong Huang, Weiling Huang, Xiru Huang, Xiaolu Ji, Xuyang Ji, Haoyu Jiang, Wei Jiang, Hantao Jing, Ling Kang, Mingtao Kang, Bo Li, Lun Li, Qiang Li, Xiao Li, Yang Li, Shubin Liu, Guangyuan Luan, Yinglin Ma, Changjun Ning, Binbin Qi, Jie Ren, Xichao Ruan, Zhaohui Song, Hong Sun, Xiaoyang Sun, Zhijia Sun, Zhixin Tan, Hongqing Tang, Jingyu Tang, Pengcheng Wang, Qi Wang, Taofeng Wang, Yanfeng Wang, Zhaohui Wang, Zheng Wang, Qingbiao Wu, Xiaoguang Wu, Xuan Wu, Likun Xie, Li Yu, Tao Yu, Yongji Yu, Guohui Zhang, Jing Zhang, Linhao Zhang, Liying Zhang, Qingmin Zhang, Qiwei Zhang, Xianpeng Zhang, Yuliang Zhang, Zhiyong Zhang, Yingtan Zhao, Liang Zhou, Zuying Zhou, Danyang Zhu, Kejun Zhu, Peng Zhu
Summary: The neutron-induced uranium fission reactions have significant implications in advanced nuclear energy research and nuclear science. Using the time-of-flight method, the fission cross sections of U-236 and U-238 relative to U-235 were measured, providing valuable experimental data for further research and nuclear data evaluations.
EUROPEAN PHYSICAL JOURNAL A
(2023)
Article
Chemistry, Physical
Wenbiao Zhang, Xin He, Meng Li, Jingwen Zhang, Dongbo Zhao, Shubin Liu, Chunying Rong
Summary: This paper proposes using Pauli energy-based indexes to simultaneously identify strong covalent bonding and weak noncovalent interactions. The qualitative and quantitative results from this study solidify the viewpoint that a unified approach to simultaneously identify both strong and weak interactions is possible. This work signifies one step forward towards establishing a density-based theory of chemical reactivity in density functional theory.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Meng Li, Xinjie Wan, Chunying Rong, Dongbo Zhao, Shubin Liu
Summary: This study reveals that the impact of an external electric field on the acidity and aromaticity of benzoic acid has directionality and additivity effects. These findings enrich our knowledge of the influence of external electric fields on physiochemical properties and have potential applications in other systems and properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
Jiye Liu, Shubin Liu, Yinuo Gao, Xiaoxian Liu, Zhangming Zhu
Summary: This letter presents a concurrent dual-band low-noise amplifier for multiband 5G wireless systems, which achieves wideband input power matching and improved noise performance through the use of a shunt-series feedback structure and modified input network. The designed dual-band LNA in the 65-nm CMOS process demonstrates excellent performance.
IEEE MICROWAVE AND WIRELESS TECHNOLOGY LETTERS
(2023)