Article
Engineering, Environmental
Sakila Khatun, Koji Shimizu, Soumen Singha, Rajat Saha, Satoshi Watanabe, Poulomi Roy
Summary: The manipulation of crystal and electronic structure plays a crucial role in determining the electrocatalytic activity of materials, with bismuth molybdate showing potential as an electrocatalyst for oxygen evolution reaction with the promotion of iron in the crystal structure. The incorporation of iron leads to the development of strain and dislocation in the crystal structure, with the presence of an optimal amount of iron beneficial for creating oxygen vacancies. However, a higher concentration of iron can be detrimental to the electrocatalytic performance.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Fateme Nattagh, Sharieh Hosseini, Mehdi D. Esrafili
Summary: Density functional theory calculations show that B and N atoms can stably insert into C-60, enhancing the adsorption of AS molecules. The adsorption energy analysis indicates that C59B and C58BN have strong adsorption capabilities for AS molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Lingna Xu, Yingang Gui, Wenjun Li, Qiaomei Li, Xianping Chen
Summary: The study shows that Pt3 doping significantly enhances the adsorption of WSe2 to SO2, SOF2, and SO2F2 molecules, transferring electrons from the Ptn-WSe2 surface to these target molecules and reducing the conductivity of the adsorption system.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Article
Environmental Sciences
Dongdong Ren, Wencong Hao, Wei Li, Pengyun Liu, Siyi Luo, Keting Gui, Zongliang Zuo
Summary: By studying the sulfur poisoning mechanism of LaMnO3 catalyst, this paper reveals the detrimental effects of sulfur oxide adsorption and ammonium sulfate accumulation on SCR reaction.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Engineering, Electrical & Electronic
Adanna D. Nwagu, Hitler Louis, Henry O. Edet, Innocent Benjamin, Vincent N. Osabor, Adedapo S. Adeyinka
Summary: Intense attention has been given to environmental sustainability due to high greenhouse gas emissions. This study focuses on the adsorption and sensing properties of nickel-doped encapsulated Mg, K, Ca on pristine C24 nanocage for CO2, NO2, and SO2 gases using density functional theory (DFT) method. Two adsorption models were designed based on the shape of the gas molecules, and various factors including adsorption energy, electronic properties, weak interactions, dipole moment, and reusability were considered. The results provide comprehensive reference for the selectivity of the adsorbents' modification towards the effective sensing of these toxic gases. The encapsulation of K, Ca, Mg, and late transition metal dopant enhances the adsorbents, leading to improved surface properties.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Energy & Fuels
Mahmoud A. S. Sakr, W. Osman, Omar H. Abd-Elkader, Hazem Abdelsalam, Qinfang Zhang
Summary: In this study, the properties of finite single walled TiO2 nanotubes and the effects of doping with various atoms on their electronic and optical properties were investigated using density functional theory calculations. The study also explored the impact of doping on the UV-Vis absorption spectra of TiO2 nanotubes. Additionally, the adsorption properties of TiO2 nanotubes for H-2 molecules were studied, and it was found that doping with carbon or silicon atoms can significantly enhance the adsorption energy, making doped TiO2 nanotubes potential efficient hydrogen storage devices.
Article
Chemistry, Physical
Haoyang Bai, Yu Han, Xintao Rong, YanMing Yu, Jun Ma, Tao Yang, Hao Huang, Jie Hu
Summary: Element doping is utilized to modify the perovskite oxide electrocatalyst BaCoO3-d, with oxygen, boron, and A-site doped with fluorine, iron, and strontium respectively. The effects of different doping sites on water splitting performance are investigated. Results indicate that fluorine doping generates more oxygen vacancies and increases the valence state of cobalt. Partial substitution of cobalt by iron narrows the bandwidth and enhances conductivity. Strontium doping in the A-site changes the crystal structure and exhibits metallic properties. This study provides an effective approach for designing perovskite oxide materials for efficient electrocatalytic water splitting.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Electrical & Electronic
Hitler Louis, Benita J. Usun, Ernest C. Agwamba, Ismail O. Amodu, Ededet A. Eno, Adedapo S. Adeyinka
Summary: The study found that metal co-doping of molybdenum carbide nanosheets facilitates the adsorption of hydrogen atoms, with H@AuFeMoC showing the greatest potential for adsorption. QTAIM and RDG analysis of the studied complexes revealed the excellent adsorbing attributes of the engineered surfaces, making them suitable for future hydrogen atom adsorption.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Materials Science, Multidisciplinary
Aditya Tiwari, Anish Ajit Apte, Sai Kiran Dyavadi, Ethiraja Sampath Kumaran Balaji, Naresh Bahadursha, Sayan Kanungo
Summary: For the first time, the effects of non-metallic Boron (B), Arsenic (As) substitutional doping, and co-doping on the adsorption of Carbon Monoxide (CO), Sulphur Monoxide (SO), and Nitrogen Monoxide (NO) on monolayer Phosphorene (Ph) have been extensively studied. The dopant positions and molecular orientations significantly influence the adsorption strength and charge transfer. B doping increases the adsorption strength for all monoxides, while As doping increases CO and NO adsorption but reduces SO adsorption. B/As co-doping shows a significant increase in CO/NO adsorption and a moderate increase in SO adsorption. The co-doping exhibits a shorter recovery time and increased charge transfer after NO adsorption.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Engineering, Environmental
Guoting Luo, Zhuangzhuang Bi, Chali Liu, Zhaoneng Wan, Zhihong Chen, Muhan Chen, Zhangjie Huang
Summary: Researchers doped neodymium into UiO-66-NH2 to prepare NdUiO-X, which showed high efficiency in removing phosphate from water. The molar ratio of Nd/Zr at 0.50 led to the maximum adsorption effect, with a saturation adsorption capacity of 106.39 mg P/g. NdUiO-0.5 exhibited stability in solutions with pH ranging from 3 to 9 and effectively removed phosphate from actual water samples.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Green & Sustainable Science & Technology
Junjie Zhang, Danru Huang, Jingai Shao, Xiong Zhang, Haiping Yang, Shihong Zhang, Hanping Chen
Summary: This study demonstrates a straightforward and activation-free synthetic strategy to produce nitrogen-doped porous carbon by co-carbonizing biochar and zeolitic imidazolate framework (ZIF-8). The nitrogen groups are uniformly introduced onto the surface of biochar after modification. The interaction between biochar and ZIF-8 significantly enhances the porosity of the products, especially the microporosity. The modified biochar shows a substantial increase in surface area and CO2 adsorption capacity.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Chemistry, Physical
Mohammad Khajavian, Sadegh Kaviani, Irina Piyanzina, Dmitrii A. Tayurskii, Oleg V. Nedopekin
Summary: Co-doping and decoration methods were employed to enhance the adsorption capability of C2N nanosheet for Ibuprofen removal. The effectiveness of enhancing the adsorption capability by co-doping and decoration was validated through experimental study and calculations. The results showed that the Zn-SPB@C2N nanosheet had the highest adsorption capacity and formed a strong covalent bond with the Ibuprofen structure.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2024)
Article
Biochemistry & Molecular Biology
Lingtao Liu, Chenxin Zhang, Wenshou Wang, Genghong Li, Bingtian Zhu
Summary: The adsorption and decomposition of SO2 on a Ni surface were studied, and it was found that doping with a second metal can change the adsorption and decomposition behavior. Doping with cobalt slightly increases the adsorption energy. The order of adsorption energy for the most stable configurations is Co > Ni > Cu > Rh > Pd.
Article
Chemistry, Multidisciplinary
Fredrick C. Asogwa, Hitler Louis, Veronica Asuquo, Henry O. Edet, Daniel Oche, Adedapo S. Adeyinka
Summary: This study evaluates the potential of metal-doped fullerenes as alternative probes for sensing and adsorption of chlorinated organic gases. The results show that Cu-doped fullerenes have excellent adsorption capabilities, indicating their potential as effective adsorbents for chlorinated organic compounds.
Article
Nanoscience & Nanotechnology
Aditya Tiwari, Naresh Bahadursha, Sudipta Chakraborty, Subhajit Das, Sayan Kanungo
Summary: In this study, the adsorption of Carbon Monoxide (CO) on Nitrogen (N), Phosphorus (P) doped, and co-doped monolayer Germanene (Ge) is investigated using first principle calculations. This work focuses on the strength, stability, and effects of CO adsorption when different dopants are introduced at different positions in the Ge lattice. The results reveal preferential adsorption of CO on Germanium atoms, with acceptance of electrons from the lattice, and different adsorption behaviors for different doping configurations.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Chemistry, Medicinal
Ignacio Lizana, Gonzalo A. Jana, Eduardo J. Delgado
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2015)
Article
Biochemistry & Molecular Biology
Ignacio Lizana, Eduardo J. Delgado
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Chemistry, Multidisciplinary
Ignacio Lizana, Eduardo J. Delgado
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2018)
Article
Biophysics
Ignacio Lizana, Eduardo J. Delgado
BIOPHYSICAL JOURNAL
(2019)
Article
Chemistry, Multidisciplinary
Ignacio Lizana, Diego Ortiz-Lopez, Aleksei Delgado-Hurtado, Eduardo J. Delgado
Article
Biochemistry & Molecular Biology
Ignacio Lizana, Elena A. Uribe, Eduardo J. Delgado
Summary: The study addresses the issue of high-level resistance to antibiotics by using molecular dynamics simulations and hybrid quantum mechanics/molecular mechanics calculations. The results show that avibactam inhibits KPC-2 through the formation of a tetrahedral intermediate in acylation and deacylation stages. The calculated activation barriers and rate constants are in good agreement with experimental values, allowing for an accurate estimation of the inhibition constant.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
(2021)
Article
Multidisciplinary Sciences
Ignacio Lizana, Julio Colmenares-Zerpa, Gina Pecchi, R. J. Chimentao, Eduardo J. Delgado
Summary: This theoretical study investigates the dehydration of glycerol over SrTiO3-type perovskite, revealing a four-stage mechanism with the rate-limiting step of 2,3-enol formation. The research provides important theoretical insights for the conversion of glycerol.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Ignacio Lizana, Gina Pecchi, Elena A. Uribe, Eduardo J. Delgado
Summary: This article theoretically studied the inhibitory mechanisms of ETX2514 and avibactam against OXA-24. The results showed that both inhibitors share similar steps and intermediates in the inhibition process, but have different activation barriers. The endocyclic double bond and methyl substituent in the piperidine ring of ETX2514 contribute to its stronger inhibitory ability. Additionally, Lys218 and carboxylated Lys84 of ETX2514 play a crucial role in the mechanism by coordinating their protonation states.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
(2022)
Article
Chemistry, Physical
Omar Alvarado, Ignacio Lizana, Gonzalo Jana, Inaki Tunon, Eduardo Delgado
CHEMICAL PHYSICS LETTERS
(2017)
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)
