Article
Chemistry, Physical
Damien Mahaut, Guillaume Berionni, Benoit Champagne
Summary: The accurate prediction of tertiary phosphines' basicity in acetonitrile and water is achieved by correlating computed Delta pK(a)'s obtained by density functional theory (DFT) with experimental values. This method is used to predict pK(a) values of 9-phosphatriptycene derivatives and reveals that they are weaker Bronsted bases compared to their triphenylphosphine analogues. Their lower reactivity is attributed to their high pyramidalization, resulting in increased 3s character of their lone pair, which stabilizes their energy level. Furthermore, their potential application in frustrated Lewis pair chemistry is explored through the investigation of the hydrogenation of 1,1-diphenyl-ethylene by the tris(pentafluorophenyl)borane/1-chloro-9-phos-phatriptycene frustrated Lewis pair.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Polymer Science
Ying Teng, Pengfei Wang, Lanlan Jiang, Yu Liu, Yang Wei
Summary: Experimental study on the CO2 convective dissolution mechanism and its influencing factors was conducted. A new spectrophotometric method was presented for real-time quantification of CO2/brine transport mechanisms, improving the understanding of CO2 dissolution mechanisms.
Article
Chemistry, Physical
A. Sudha, S. J. Askar Ali
Summary: A new Schiff base ligand and its metal complexes were synthesized and characterized. The antidiabetic activity and interaction with pancreatic alpha-amylase protein were studied. Quantum parameters and geometry optimization calculations were also performed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Energy & Fuels
Runzhao Li, Jose Martin Herreros, Athanasios Tsolakis, Wenzhao Yang
Summary: The study introduces a successful ML-QSPR method for predicting fuel properties, achieving high predictive accuracy across 15 properties and establishing a large fuel property database for model training. The method utilizes cross-validation to test predictive precision, avoid overfitting, and assess inter/extrapolation capacity.
Article
Chemistry, Inorganic & Nuclear
A. Sudha, S. J. Askar Ali
Summary: A new Schiff base ligand and its metal complexes were synthesized and characterized, showing higher antimicrobial, antioxidant, and antidiabetic activities. The compounds can interact with human pancreatic alpha-amylase protein and exhibit fine docking score values. Theoretical studies including DFT calculations and geometry optimization were also conducted for the compounds.
INORGANICA CHIMICA ACTA
(2022)
Article
Chemistry, Physical
Aboozar Khajeh, Mehdi Shakourian-Fard, Khalil Parvaneh
Summary: New QSPR models were developed to predict the melting and freezing points of deep eutectic solvents (DESs) using MPSO and MLR to select subsets of descriptors, resulting in two linear models. Experimental data sets were divided into training and test sets, with the models showing good predictive capability.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Fluids & Plasmas
Kansei Kanayama, Atsuto Seko, Kazuaki Toyoura
Summary: This paper introduces the application of the Dividing Rectangles (DIRECT) algorithm in atomic cluster structure search. By dividing the search space into subspaces and combining with a gradient-based local optimizer, the proposed method can efficiently search for optimal structures in high-dimensional search spaces. Compared to conventional methods, this method exhibits higher efficiency.
Article
Chemistry, Multidisciplinary
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel
Summary: QSAR methods are commonly used in drug discovery, where pharmacophores provide advantageous properties for building quantitative SAR models that can generalize to different datasets with low requirements.
JOURNAL OF CHEMINFORMATICS
(2021)
Article
Materials Science, Multidisciplinary
Da Ren, Chenchong Wang, Xiaolu Wei, Qingquan Lai, Wei Xu
Summary: A deep learning framework is developed to predict the tensile properties of dual-phase steels, which handles a multimodal database including composition and multi-source microstructure images. The model shows excellent generality and coupling analysis ability, and achieves accurate prediction in the large stress-strain range by integrating multi-source microstructure information.
Article
Materials Science, Multidisciplinary
A. Vijay, G. Thamizharasan, R. D. Eithiraj
Summary: First-principles calculations were performed on anti-fluorite type cubic V2Se compound using WIEN2k to study its structural, electronic, and magnetic properties. The material was found to be more stable in the ferromagnetic state and exhibited metallic behavior.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Amir Karton, Peter R. Spackman
Summary: The study examines the performance of 52 contemporary DFT methods for obtaining structures of 122 species, focusing on the impact of geometry selection on energetic properties and the accuracy of DFT methods.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Computer Science, Hardware & Architecture
Yichang Hu, Lu Lu, Cuixu Li
Summary: This paper proposes an efficient GPU-accelerated multidimensional FFT library that optimizes computation and memory access patterns, resulting in a speedup of about 25% to 250% on average on the AMD Instinct MI100 GPU.
JOURNAL OF SUPERCOMPUTING
(2022)
Article
Biochemistry & Molecular Biology
Furong Chen, Amphawan Wiriyarattanakul, Wanting Xie, Liyi Shi, Thanyada Rungrotmongkol, Rongrong Jia, Phornphimon Maitarad
Summary: The quantitative structure-electrochemistry relationship (QSER) method was used to study the relationship between the structural properties and the electrochemical CO2 reduction activity of transition-metal-coordinated porphyrins. The Gibbs free energies of three key intermediates were employed as dependent variables, and QSER models were developed using the genetic algorithm combined with multiple linear regression (GA-MLR). The models showed good predictive ability (R-2 value > 0.945) and revealed that both the electronic and structural properties play significant roles in the Gibbs free energies.
Article
Chemistry, Physical
Vikrant Tripathy, Krishnan Raghavachari
Summary: This paper introduces two new methods, ONIOM-CT and ONIOM-EE, for improving the shortcomings of the ONIOM method in handling chemical processes. The ONIOM-CT method can address charge transfer issues, while the ONIOM-EE method can handle long-range electrostatic interactions. By combining these two methods, a more comprehensive treatment of these deficiencies can be achieved, leading to higher accuracy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Yongjun Xiao, Fan Song, Shuhao An, Fazhan Zeng, Yingjie Xu, Changjun Peng, Honglai Liu
Summary: Three novel QSPR models, namely Model I, Model II, and D-B(infinity) - QSPR model, have been developed to predict the diffusion coefficient of ionic liquids (ILs). These models exhibit high values of the coefficient of determination (R-2) in both the training set and the testing set, indicating excellent predictive power.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Analytical
Dean Song, Rongning Liang, Xiaohua Jiang, Huiqing Sun, Fanyu Kong, Bo Lv, Qiannan Fang, Wei Qin
ANALYTICAL METHODS
(2018)
Article
Chemistry, Analytical
Dean Song, Hanyang Cheng, Xiaohua Jiang, Huiqing Sun, Fanyu Kong, Rongning Liang, Zhimin Qiang, Huijuan Liu, Jiuhui Qu
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2018)
Article
Environmental Sciences
Dean Song, William A. Jefferson, Hanyang Cheng, Xiaohua Jiang, Zhimin Qiang, Hong He, Huijuan Liu, Jiuhui Qu
Article
Environmental Sciences
Yingjie Yang, Raghvendra Pratap Singh, Dean Song, Qianru Chen, Xuebo Zheng, Chengsheng Zhang, Minggang Zhang, Yiqiang Li
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2020)
Article
Environmental Sciences
Xiaohua Jiang, Dean Song, Dabin Wang, Ruiming Zhang, Qiannan Fang, Huiqing Sun, Fanyu Kong
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2020)
Article
Environmental Sciences
Xiaohua Jiang, William A. Jefferson, Dean Song, Hanyang Cheng, Fengmin Li, Zhimin Qiang, Aiqian Zhang, Huijuan Liu, Jiuhui Qu
JOURNAL OF ENVIRONMENTAL SCIENCES
(2020)
Article
Chemistry, Analytical
Kaikai Liu, Yuehai Song, Dean Song, Rongning Liang
ANALYTICA CHIMICA ACTA
(2020)
Article
Environmental Sciences
Dean Song, Huiqing Sun, Yingjie Yang, Xiaolin Wang, Yan Sun, Xiuhua Liu, Mengjiao Huang, Chao Feng, Yijia Zhuang, Jiguang Zhang, Fanyu Kong
Summary: PAEs are widely used plasticizers and common environmental pollutants. Soils used for tobacco cultivation contain PAEs, primarily DBP and DEHP. The carcinogenic risk of PAE exposure to Chinese people is low at present, with DEHP exposure through dietary consumption being the main concern.
JOURNAL OF SOILS AND SEDIMENTS
(2021)
Article
Agronomy
Zhiyuan Li, Jiangtao Chao, Xiaoxu Li, Gongbo Li, Dean Song, Yongfeng Guo, Xinru Wu, Guanshan Liu
Summary: bZIP transcription factors play important regulatory roles in plant growth and stress responses. The study classified 132 bZIP genes in the tobacco genome into 11 groups and identified segmental duplications as crucial for gene family expansion. Expression analysis showed differential expression of NtbZIP genes in various tissues and stresses, with NtbZIP62 responding strongly to salinity stress and enhancing salt tolerance when overexpressed. This research provides valuable insights for future functional analyses of bZIP genes in tobacco.
Review
Plant Sciences
Dean Song, Xiaohua Jiang, Dabin Wang, Song Fang, Haixiang Zhou, Fanyu Kong
Summary: This review summarizes recent investigations on quinclorac, discussing its action mechanism, evolution of resistance, and potential risks caused by residue detection. The lack of remediation techniques is highlighted as an area for further research and development.
ENVIRONMENTAL AND EXPERIMENTAL BOTANY
(2022)
Article
Energy & Fuels
Yingnan Lin, Chan Wang, Guofeng Yu, Haoya Wang, Rongning Liang, Fanyu Kong, Dean Song
Summary: Utilizing renewable and green biomass for energy and chemical supply is a promising solution to overcome fossil resource shortage and ecological deterioration. A combination strategy involving hydrothermal extraction, natural seawater extraction, and residual solid pyrolysis has been developed to achieve efficient and complete biomass utilization.
BIOMASS CONVERSION AND BIOREFINERY
(2022)
Article
Chemistry, Multidisciplinary
Dabin Wang, Lixia Zhao, Dean Song, Jun Qiu, Fanyu Kong, Liang-Hong Guo
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)