Article
Chemistry, Analytical
Pietro Patimisco, Nicoletta Ardito, Edoardo De Toma, Dominik Burghart, Vladislav Tigaev, Mikhail A. Belkin, Vincenzo Spagnolo
Summary: This paper reports on the implementation of a multi-quantum cascade laser module as a light source for quartz-enhanced photoacoustic spectroscopy sensing. The results show that the module has high sensitivity for the detection of NO2, SO2, and NH3, with detection limits below the typical natural abundance of these gases in air.
Article
Environmental Sciences
Ilkay Bugdayci, Oguz Ugurlu, Fatma Kunt
Summary: Geographical information systems were used to conduct a spatial analysis of air pollutants in the municipal urban areas of Konya province, based on data obtained from the National Air Quality Monitoring Network stations. Air pollution maps were created using the IDW interpolation method, and the results were compared to the limit values specified in the Air Quality Assessment and Management Regulation. The impact of COVID-19 lockdown periods on air pollution was also evaluated, with the findings showing that air pollution did not significantly exceed the national limit values in 2019 and 2020.
Article
Chemistry, Multidisciplinary
Saravanan Raju, Harkesh B. Singh, Sangit Kumar, Ray J. Butcher
Summary: A new tellurium and mercury containing macrocycle was synthesized via (2+2) condensation reaction and exhibited an unsymmetrical figure-of-eight conformation in the crystal structure. The resulting silver complexes showed intramolecular Hg...Ag and Te...Ag interactions as well as intermolecular Hg...Hg interactions, forming an extended 1D molecular chain in a non-linear manner. Solution studies using Hg-199 and Te-125 NMR spectroscopy, absorption, and emission spectroscopy further investigated the behavior of Hg...Ag and Te...Ag interactions. DFT calculations, AIM analysis, NCI, and NBO analysis supported the experimental findings and revealed the stronger intermolecular Hg...Hg interaction compared to the intramolecular Hg...Ag interactions.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Review
Environmental Sciences
Most Mastura Munia Farjana Jion, Jannatun Nahar Jannat, Md. Yousuf Mia, Md. Arfan Ali, Md. Saiful Islam, Sobhy M. Ibrahim, Subodh Chandra Pal, Aznarul Islam, Aniruddha Sarker, Guilherme Malafaia, Muhammad Bilal, Abu Reza Md Towfiqul Islam
Summary: This study reviews the production, trends, and sources of nitrogen dioxide (NO2) and sulfur dioxide (SO2) in Asian countries. The findings suggest that NO2 and SO2 pollution is increasing due to various factors such as industrial activity and fossil fuel burning. There is a significant concern about the health risks associated with these pollutants in several countries, and the lack of quality datasets and adequate research further complicates their management and control.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Environmental Sciences
R. M. Duvall, G. S. W. Hagler, A. L. Clements, K. Benedict, K. Barkjohn, V Kilaru, T. Hanley, N. Watkins, A. Kaufman, A. Kamal, S. Reece, P. Fransioli, M. Gerboles, G. Gillerman, R. Habre, M. Hannigan, Z. Ning, V Papapostolou, R. Pope, P. J. E. Quintana, J. Lam Snyder
Summary: The use of air sensor technology is increasing worldwide, but there is significant variability in data quality. The workshop addressed the lack of sensor technology requirements, fit-for-purpose data quality needs, and transparency issues, highlighting the need for more clear and consistent approaches for evaluating sensor performance.
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Environmental Sciences
Ying Fu, Wenbin Sun, Deqin Fan, Zhi Zhang, Yishuo Hao
Summary: This study uses satellite observations of atmospheric pollutants to evaluate the characteristics of industrial carbon emissions in China and establishes an estimation model. The results show that comprehensive satellite observations can reliably assess industrial emission characteristics.
ATMOSPHERIC POLLUTION RESEARCH
(2022)
Article
Chemistry, Physical
Yoshiteru Matsumoto, Kenji Honma
Summary: The N-H···O=C hydrogen bond plays a key role in stabilizing biomolecules. In this study, IR-CRDS and DFT calculation were used to investigate N-H···O=C hydrogen bonds in Py-Dek clusters in the gas phase. The observed IR spectra showed seven prominent bands of NH stretches due to Py-Dek clusters, which were classified into three groups. The DFT calculations provided the proper NH band assignments and appropriate cluster structures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Environmental Sciences
Hayoung Park, Sujong Jeong, Hoonyoung Park, Lev D. Labzovskii, Kevin W. Bowman
Summary: Developing cities show a faster increase in emission ratios, attributed to low combustion efficiency and less stringent pollution control measures. Effective pollution control measures are crucial for the management of air quality in developing cities.
REMOTE SENSING OF ENVIRONMENT
(2021)
Article
Environmental Sciences
Kaiyue Zhou, Yu Zhao, Lin Zhang, Mengxiao Xi
Summary: This study utilized a combination of data models and algorithms to predict the dry deposition of NO2 and SO2 in mainland China from 2013 to 2018, finding a reduction in both gases during this period. The eastern regions exhibited higher levels of dry deposition, while the Tibet Plateau showed the greatest reduction.
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Engineering, Environmental
Jack Ngarambe, Soo Jeong Joen, Choong-Hee Han, Geun Young Yun
Summary: The study explores the interactions between urban heat island (UHI) and air pollution using in-situ temperature and air pollution data. It found positive correlations between certain air pollutants and UHI intensity (UHII), as well as strong seasonal effects on the strength of these correlations. Understanding these interactions is crucial for urban climate studies and mitigation strategies in Seoul city.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Environmental Sciences
Beata Wieczorek
Summary: The aim of this study was to estimate the changes in pollutant concentrations and develop a spatiotemporal pattern in Central and Eastern Europe, specifically in Poland and Ukraine. The difficulty in accessing the war-afflicted area in Ukraine, combined with pollution from industrial facilities and explosive weapons, poses a threat to air quality. The study used satellite data and ground measurements to analyze the distribution of sulfur dioxide, nitrogen dioxide, and carbon monoxide concentrations, finding an increase in NO2 concentration in Poland and a decrease in SO2 and CO concentrations in both countries, with a decrease in NO2 concentration in Ukraine.
Article
Construction & Building Technology
Karolina Bralewska, Wioletta Rogula-Kozlowska, Adrian Bralewski
Summary: This study aimed to determine the concentrations of selected gaseous indoor air pollutants in a typical Polish sports center, evaluate the efficiency of the ventilation system, and identify the factors determining air quality. The results showed higher concentrations of pollutants during the heating season, except for CO2 outside. CO2 concentrations were mainly influenced by physical activity, while VOC, NO2, and SO2 concentrations were mainly influenced by outdoor sources. Specific substances were found only in indoor air and were influenced by specific indoor sources. The findings can be used to improve indoor air quality in sports facilities and minimize adverse health effects.
BUILDING AND ENVIRONMENT
(2022)
Article
Environmental Sciences
Thi Phuong Mai Nguyen, Thi Hieu Bui, Manh Khai Nguyen, Thi Hue Nguyen, Van Tu Vu, Hai Long Pham
Summary: The Covid-19 lockdowns have significantly reduced the concentrations of major air pollutants in Hanoi, with PM2.5 and NO2 levels experiencing the largest decreases. Additionally, there was a substantial decline in PM2.5 concentrations at sampling sites during the partial lockdown, and a strong negative correlation was observed between boundary layer height and daily mean PM2.5 in Hanoi.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Environmental Sciences
Yiqi Guo, Lisha Zhu, Xiaopeng Wang, Xiaoxiao Qiu, Weiran Qian, Laili Wang
Summary: Air pollution, caused by pollutants such as nitrogen oxide (NOX) and sulfur dioxide (SO2), has a significant impact on human health and the environment. The textile industry, which emits large quantities of NOX and SO2 during production, is facing enormous environmental pressure. This study proposes a Chemical Footprint (ChF) assessment method using the USEtox model to evaluate NOX and SO2 emissions from textile production. The results demonstrate that NOX emissions in Zhejiang's textile industry cause approximately eight times more ChF than SO2 emissions. The textile manufacturing sector has the largest ChF, accounting for 73% of the total ChF caused by NOX and SO2 emissions.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Computer Science, Artificial Intelligence
Samaher Al-Janabi, Ayad Alkaim, Ehab Al-Janabi, Aseel Aljeboree, M. Mustafa
Summary: The responsibility of upgrading health reality lies with everyone, and the design of a smart system based on modern technologies can help reduce time and effort while making the work environment more efficient and cost-effective. The use of Internet technology and Intelligent Big Data Analysis is essential for constructing an integrated system to predict and monitor air pollution concentrations in real time.
NEURAL COMPUTING & APPLICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Miguel Reina, Luis Felipe Hernandez-Ayala, Maria Elena Bravo-Gomez, Virginia Gomez, Lena Ruiz-Azuara
Summary: Three novel second generation Casiopeinas complexes were synthesized, characterized, and evaluated for their antiproliferative activity against HeLa and MCF-7 cancer cell lines. By replacing the usual negatively charged secondary ligand with a neutral bidentate ligand, the compounds showed improved hydrophilicity and antiproliferative activity. The study found that the [Cu(4,7-dimethyl-1,10-phenanthroline)(2AMB)(NO3)]NO3 complex was more effective than cisplatin against both cell lines, with structure-activity relationships influenced by molar volume or redox potential.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Youness Abdellaoui, Christian A. Celaya, Mohammed Elhoudi, Reda Boualou, Hassan Agalit, Miguel Reina, Procoro Gamero-Melo, Hicham Abou Oualid
Summary: In-situ doping of Alginate-Nickel beads with strontium and indium was achieved via alginate gelation method, leading to improved thermal stabilities of the beads. Characterization using FTIR, TGA, and DSC revealed the different properties of Alg@Ni beads. Theoretical studies through DFT calculations and MD simulations provided insights into the electronic and chemical properties of the doped complexes.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Ana Martinez
Summary: Research indicates a connection between oxidative stress and COVID-19 infection, suggesting the potential role of antioxidants in combating the virus. Most antiviral drugs act as effective electron donors, and specific molecules may be beneficial in treating COVID-19.
Article
Chemistry, Multidisciplinary
Antonio Reina, Hector Garcia-Ortega, Jesus Gracia-Mora, Armando Marin-Becerra, Miguel Reina
Summary: Educational games play an important role in chemistry courses by providing a fun and enjoyable learning environment to help students consolidate basic concepts and increase scientific knowledge.
JOURNAL OF CHEMICAL EDUCATION
(2022)
Article
Biochemistry & Molecular Biology
Mohammed Elhoudi, Rachid Oukhrib, Christian A. Celaya, Daniel G. Araiza, Youness Abdellaoui, Issam Barra, Younes Brahmi, Hassan Bourzi, Miguel Reina, Abdallah Albourine, Hicham Abou Oualid
Summary: In this study, bio-based alginates containing metallic beads were synthesized via an alginate cross-linking method and their properties were studied using experimental techniques combined with theoretical simulations. The thermal properties analysis showed that alginate beads with Ce and Cu behaved differently as a function of temperature, and density functional theory calculations revealed that the reactivity of Ce beads was higher than that of Cu beads.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
Hector Garcia-Ortega, Chloe Lhardy, Jesus Gracia-Mora, Armando Marin-Becerra, Miguel Reina, Antonio Reina
Summary: This study presents an educational game called MET-organic, which is used to teach nomenclature and functional group identification in organic chemistry courses. The results show that the game has a positive impact on student learning and engagement.
JOURNAL OF CHEMICAL EDUCATION
(2022)
Article
Chemistry, Multidisciplinary
Miguel Reina, Herve This, Antonio Reina
Summary: Language plays a crucial role in communication, and in chemistry, it is essential for representing the world of phenomena accurately. It is important to differentiate between different chemical objects and their elements, and to have a clear understanding of concepts like elements, atoms, molecules, and compounds. Chemical education should emphasize the distinction between objects and categories, and the understanding of elements and compounds.
JOURNAL OF CHEMICAL EDUCATION
(2022)
Article
Chemistry, Multidisciplinary
Chloe Lhardy, Hector Garcia-Ortega, Jesus Gracia-Mora, Armando Marin-Becerra, Antonio Reina, Miguel Reina
Summary: Unit Kemps is an engaging and easy-to-play educational game that aims to help students learn physical quantities and differentiate between their properties, units, and symbols. Testing in Mexico showed encouraging results in terms of content, playability, and engagement.
JOURNAL OF CHEMICAL EDUCATION
(2022)
Article
Biochemistry & Molecular Biology
Eduardo Gabriel Guzman-Lopez, Miguel Reina, Adriana Perez-Gonzalez, Misaela Francisco-Marquez, Luis Felipe Hernandez-Ayala, Romina Castaneda-Arriaga, Annia Galano
Summary: This article presents a computational protocol for designing new antioxidants with versatile behavior. The protocol, called CADMA-Chem, allows for the analysis of drug-like behavior, toxicity, manufacturability, versatile antioxidant protection, and receptor-ligand binding affinities. It is expected to accelerate the discovery of oral drugs that can prevent or slow down multifactorial human health disorders.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Miguel Reina, Eduardo Gabriel Guzman-Lopez, Annia Galano
Summary: This study presents a set of new rasagiline derivatives that are designed to be antioxidant compounds for treating neurodegenerative disorders. Computational methods were used to produce and evaluate these derivatives, identifying three of them as the most promising with potential for better free radical scavenging and neuroprotective capabilities compared to rasagiline.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Miguel Reina, Itzel Guerrero-Rios, Antonio Reina
Summary: This article describes a remote pedagogical approach that utilizes chemical thinking to study metal-carbonyl complexes through the analysis of simulated IR spectra. The proposed method, implemented due to the COVID-19 pandemic, allows students to evaluate toxic metal-carbonyl compounds and synthesize previously unreported compounds in classrooms with limited laboratory equipment. The approach combines class lectures with remote computational activities to help students integrate concepts from organometallic chemistry and analytical chemistry, using computational methods to answer higher-level questions. The evaluation of the approach showed that students improved their understanding of the subject by analyzing and visualizing IR spectra, demonstrating increased confidence and enthusiasm for challenging topics. The combination of computational results, spectroscopic analysis, and organometallic theory provides an efficient and clear procedure for implementing chemical thinking, even in the face of the difficulties posed by the COVID-19 pandemic.
JOURNAL OF CHEMICAL EDUCATION
(2022)
Letter
Chemistry, Multidisciplinary
Miguel Reina, Herve This, Antonio Reina
JOURNAL OF CHEMICAL EDUCATION
(2023)
Article
Chemistry, Multidisciplinary
Jesus Erubielp Miguel-Gomez, Dennise Salazar, Miguel Reina
Summary: Ludic-didactic material has been proven to enhance teaching and learning processes by reducing student's stress level and promoting team spirit and trust. In chemistry courses, a game called Intermolecular Forces Dominoes has been developed to improve the learning of intermolecular forces. The game aims to help students identify relevant types of intermolecular forces in a fun and competitive environment. Testing the game on a pilot group and later on 51 students showed favorable results in terms of gameplay, content, usefulness, and student involvement. Additionally, the students' knowledge related to the topic improved after playing the game, indicating that Intermolecular Forces Dominoes can effectively reinforce and review basic concepts.
JOURNAL OF CHEMICAL EDUCATION
(2023)
Article
Chemistry, Multidisciplinary
Jesus Alberto Barron-Zambrano, Josue Ordaz-Rivera, Cristian Carrera-Figueiras, Christian A. Celaya, Miguel Reina, Erbin Guillermo Uc-Cayetano, Yamile Perez-Padilla, M. A. Estrella-Gutierrez, Adriana Esparza-Ruiz
Summary: The bis(2phSbz) was characterized and evaluated as a solid chelating adsorbent for lead(II) removal. It showed pH-dependent metal ion sorption and exhibited high adsorption capacities for lead(II), cadmium(II), and zinc(II) ions. It also demonstrated selective removal of lead(II) from multicomponent solutions and high desorption efficiency using EDTA.
Article
Chemistry, Multidisciplinary
Miguel Reina, Luis Gabriel Talavera-Contreras, Yeshenia Figueroa-DePaz, Lena Ruiz-Azuara, Luis Felipe Hernandez-Ayala
Summary: This study investigated the potential inhibition of the SARS-CoV-2 main protease (M-pro) by Casiopeinas using a computational strategy. The results showed that Casiopeinas can form stable complexes with M-pro and potentially disrupt its function by binding to the active site amino acids. Casiopeinas demonstrated more efficient disruption of the protease action compared to recognized inhibitors.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
A. Aathif Basha, Attar Kubaib, Mohammad Azam
Summary: The properties of a set of compounds were comprehensively assessed using various analytical techniques, revealing their stability and favorable drug-like characteristics. Potential antiviral and antioxidant properties were predicted, indicating promise for biological efficacy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Meiqi Liu, Baoming Hou, Yuheng Li, Yuyu Pan, Bing Yang
Summary: This paper investigates the application potential of thermally activated delayed fluorescent (TADF) molecules with donor-acceptor-donor-acceptor pi-conjugated macrocycle structures in organic light-emitting diodes. The study finds that the macrocyclic structure has a smaller energy gap between the first singlet excited state and the first triplet excited state compared to the linear structure. The TADF efficiency is also analyzed and explained based on spin-orbit coupling and intersystem crossing rates.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Run Liu, Jiahui Liu, Jiarui Fang, Xiruo Bai, Dan Wang, Yixuan Qie, Shuqi Zu, Guancheng Wang, Xinyi Sui, Runyao Chang, Yizhu Wang, Ziheng Li
Summary: This paper investigates the remodeling effect of H2O molecules and their adsorption behavior on Co2+-doped SnO2 (221) crystal plane materials. The results show that H2O molecules remodel the crystal plane by creating oxygen defects, leading to hydroxylation. The hydroxylated crystal surface adsorbs O2 and then H2O molecules, affecting the electrical conductivity of the crystal plane.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Marisol Ibarra-Rodriguez, Paul Horley, Mario Sanchez
Summary: In this study, the functionalized borophene was investigated as a potential sensor or transporter of glucose for biomedical applications. The adsorption of glucose molecules on different boron-based complexes was studied, and the results showed that these complexes have high binding energies and can efficiently adsorb glucose molecules. The findings suggest that borophene-based systems with different oxidation states hold promise for intelligent drug delivery and biosensor design.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Syed Hassan Sarwar, Saad Jawaid Khan, Syed Faraz Jawed
Summary: The medical community is currently focusing on targeted and controlled drug delivery, and many researchers are utilizing computational resources to understand drugnanocarrier combinations and develop targeted drug delivery systems. This study used molecular dynamics to investigate the encapsulation capacity of Carbazochrome, a hemostatic drug, in Single-Walled Carbon Nanotubes of different morphological variations. The results showed that the nanotube radius and length had the most significant impact on the encapsulation capacity, followed by nanotube chirality. Temperature also affected the drug encapsulation when the nanotube radius was not very large and the chiral angle was near 30 degrees.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Yinquan Sui, Mengying Sun, Yongxin Wang, Zhitong Xu, Jinglu Yan, Huanpeng Liu
Summary: In this study, the structural and hydrogen storage properties of loaded Pt atoms were investigated using density functional theory (DFT) with and without substitution of B atoms on the edges of conical graphene layers (CGL). It was found that the position of the substituted B atom at the edge of the CGL has an important effect on the position of the loaded Pt atom and its hydrogen adsorption and storage properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
