Article
Chemistry, Multidisciplinary
Fan Huang, Xu Zhang, Weiwei Liu, Junkuo Gao, Lu Sun
Summary: Selective adsorption of N-2, CO2, and CH4 on MIL-100 was studied, and Cr-4, Sc-1, and Fe-6 were found to be promising adsorbents. The adsorption mechanism revealed that electrostatic interactions dominate the adsorption of CO2 and N-2, while van der Waals forces play a significant role in CH4 adsorption.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Electrochemistry
Jesus Alberto Perez-Garcia, Francisco Javier Bacame-Valenzuela, Fabricio Espejel-Ayala, Luis Ortiz-Frade, Yolanda Reyes-Vidal
Summary: Redox mediators (RM) are used to improve the performance of microbial electrochemical systems (MES) by facilitating indirect electron transfer. Pyocyanin, which is considered an RM, can adsorb to glassy carbon electrodes and its adsorption and concentration have an effect on electron transfer rate. The study provides insights into the redox cycle of pyocyanin and its application in electrochemical-microbial systems.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Physical
Zeyu Liu, Tian Lu, Qinxue Chen
Summary: The research found that cyclo[18]carbon has a strong tendency to adsorb small molecules in its condensed phase, where dispersion attraction plays a leading role in binding interactions and the electrostatic effect also influences the configuration of molecular complexes. Additionally, two cyclo[18]carbon molecules can form a stable dimer through pi-pi stacking effect.
Article
Spectroscopy
Tao Chen, Lingxiao Yu, Zhi Li, Fangrong Hu, Chuanpei Xu
Summary: Terahertz absorption spectra of coumarin and 6-methylcoumarin were investigated using THz-TDS system and DFT calculations, revealing that the absorption peaks are mainly caused by electrostatic and vdW interactions, showing similar potential energy distribution between them. The study demonstrates the effectiveness of using THz spectroscopy combined with DFT calculations for analyzing weak intermolecular interactions and biomolecules with similar structures.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Analytical
Guochao Qian, Xiqian Hu, Weigen Chen, Qu Zhou
Summary: This paper reports the adsorption characteristics of a new two-dimensional material GeSe for five SF6 decomposition gases, and finds that GeSe has the potential as a gas-sensitive material for the selective detection of SO2F2. The computational work in this paper provides theoretical guidance for the development of new gas-sensitive sensors applied in monitoring SF6 insulated switches.
Article
Chemistry, Multidisciplinary
Hae Sung Cho, Hideki Tanaka, Yongjin Lee, Yue-Biao Zhang, Juncong Jiang, Minho Kim, Hyungjun Kim, Jeung Ku Kang, Osamu Terasaki
Summary: The study demonstrates the influence of intermolecular interaction among adsorbates and substrate, controlled by pore environment and species of adsorbates, on adsorption behavior. MOF-205 exhibits unique CO2 adsorption behavior due to its distinct pore geometry. Comparison of materials with different pore environments reveals that the relative strength of adsorbate-adsorbate and adsorbate-substrate interaction leads to different shapes of isotherms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Lan Deng, Xin Dong, Zhao-Hui Zhou
Summary: The study demonstrates that novel POMOFs materials can be constructed by modifying with 1,2,3-triazoles, which can selectively adsorb gas molecules and exhibit reversible photoresponsive thermochromism.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Cemal Parlak, Mustafa Tepe, Ozge Baglayan, Ozgur Alver
Summary: This study examined the adsorption properties of BPL between silicon/aluminum doped fullerenes using density functional theory (DFT). The results showed that aluminum doped fullerenes have stronger interactions with BPL, and the presence of water as a solvent significantly impacts the charge mobility of the system being studied.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Diego Cortes-Arriagada, Francisca Cid-Mora
Summary: In this study, the uptake of Watson-Crick DNA nucleobases onto metal/metalloid phosphorene nanoflakes was investigated using density functional theory. The results show that the nucleobases form stable complexes with doped-phosphorene through coordinate covalent bonding, with attractive electrostatic interactions being the main driving force. The research suggests the potential use of doped-phosphorene materials for future technologies related to DNA constituents in solution.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Lucy E. Afahanam, Terkumbu E. Gber
Summary: This study investigates the intermolecular interactions between polyoxometalate and nitrosourea using density functional theory. The results show that the system with NO2 has the highest adsorption energy and energy gap, as well as better surface interaction.
Article
Chemistry, Physical
Venkatramana Losetty, M. Raveendra, C. Hazarathaiah Yadav, U. Chalapathi, Si-Hyun Park
Summary: This study experimentally measured the density and speed of sound of binary mixtures of benzylalcohol with methyl acetoacetate, ethyl acetoacetate, and allyl acetoacetate. The data was used to calculate various properties such as excess molar volume, isentropic compressibility, and excess speed of sound. The results indicate the presence of hydrogen bonds and their influence on the properties of the mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Spectroscopy
Fan Huang, Shulei Zhuang, Weiwei Liu, Lie Lin, Lu Sun
Summary: The study used dispersion corrected density functional theory (DFT-D) calculations to investigate the complex formed by beta-cyclodextrin and D/L-penicillamine. It was found that the interaction energy between L-Pen and beta-CD is lower than that between D-Pen and beta-CD. Vibration frequency analysis showed that the skeleton vibration and carboxyl group vibration were significant spectral standards for distinguishing the complexes. Topological analysis revealed the differences in hydrogen bonds and van der Waals interactions between beta-CD-D-Pen and beta-CD-L-Pen.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Zu-Yin Deng, Nian-Zu Chiang, Utkarsh Kumar, Kuen-Lin Chen, Jau-Han Chen, Chiu-Hsien Wu
Summary: Our experiments demonstrated that highly polarized Ni-Fe-O materials can be influenced by polar gases, resulting in changes to their magnetic properties. Adsorbed gas molecules altered the material's magnetic properties through weak electronic interactions at the metal atom-gas molecule interface. Coercivity and blocking temperature of the material exhibited opposite changes for different gases due to variations in their electron affinities. Density Functional Theory calculations confirmed that gas adsorption induced alterations in the electric field and spin-charge distribution, leading to shifts in the Fermi level and movement of top atomic layers. These shifts ultimately affected the material's magnetic anisotropy. Importantly, these changes were reversible upon desorption of the gas, facilitated by molecular attraction between the gas and material. Overall, our experimental and theoretical findings enhance the understanding of polar gas interactions with magnetic material surfaces.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Suyu Yang, Beibei Zhang, Xiaofan Zheng, Guohui Chen, Yiwen Ju, Bo-Zhen Chen
Summary: The study investigated the adsorption mechanisms of CH4, CO2, and H2O molecules on various shale surfaces using density functional theory. Results showed that the Al&Mg-doped illite surface exhibited the strongest adsorption ability, with H2O having the highest adsorption capacity among the three molecules.
SURFACES AND INTERFACES
(2021)
Article
Nanoscience & Nanotechnology
Ehab Salih, Ahmad I. Ayesh
Summary: The study aims to use gold and silver codoped molybdenum disulfide as a gas sensor for nitrogen oxides with improved sensitivity, showing selective detection of NO and NO2 gases. The electronic properties and adsorption parameters of the proposed sensor demonstrate significant changes upon adsorption of the gases.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos
Summary: This study investigated the sensing ability of carbon- and silicon-based nanotubes for dichlorosilane using quantum chemistry calculations. The results showed that the Ge-doped nanotube had the highest adsorption energy.
Article
Chemistry, Physical
Emna Jaziri, Hitler Louis, Chaima Gharbi, Tomsmith O. Unimuke, Ernest C. Agwamba, Gideon E. Mathias, Wataru Fugita, Cherif Ben Nasr, Lamia Khedhiri
Summary: The synthesis, crystallography, and structural characterization of a novel perchlorate organic-inorganic hybrid material, 2,4-dichloroanilinium perchlorate, are reported in this study. The structure was characterized using FTIR and NMR techniques, and computational methods were employed to correlate experimentally observed spectroscopic properties and molecular electronic properties. The study explored molecular diversity through analysis of frontier molecular orbitals, natural bond orbital analysis, Hirshfeld surface analysis, and non-covalent interaction. Additionally, the anti-spasmodic activity of the compound was evaluated using molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Energy & Fuels
Udochukwu G. Chuwkwu, Hitler Louis, Henry O. Edet, Tomsmith O. Unimuke, Praise O. Olagoke, Adedapo S. Adeyinka
Summary: The primary challenge in utilizing hydrogen energy is obtaining an efficient hydrogen storage material. In this study, Ga12As12 was investigated as a hydrogen adsorbent and storage material. The results showed that Ga12As12 can store up to four molecular hydrogens with an adsorption energy within the range of H2 adsorption energy according to the DoE. The stability and suitability of Ga12As12 for hydrogen storage applications were confirmed through ab initio molecular dynamics simulations, high desorption temperature, and gravimetric wt % close to the DoE standard.
Article
Chemistry, Physical
Faheem Abbas, Mohamed Attia, Suzan K. Alghamdi, Ghada A. Khouqeer, Rageh K. Hussein
Summary: In this study, the spectroscopic characterization, electronic structure, ADMET evaluation, and molecular docking assessment of 2,6-Bis(phenylamino)-4-(iminophenyl)benzoquinone as an anticancer drug were reported. The results demonstrated its potential as an anticancer drug, as it exhibited stable binding to the NQO1 receptor protein. ADMET parameters and drug-likeness evaluation based on Lipinski's rule of five also indicated its potential for safe oral bioavailability.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Ismail O. Amodu
Summary: New materials with high energy density are being studied for metal-ion batteries. The design and modeling of these materials are the focus of this research. DFT investigations were conducted to enhance the cell voltage of metal-ion batteries by encapsulating halide ions inside Ga12As12 nanocages. The study found that this encapsulation increased the cell voltage and showed potential for use in future metal-ion batteries.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Yue Huang, Lei Guo, Qiao Zhang, Wei Shi, Wei Feng, Faheem Abbas, Xingwen Zheng, Senlin Leng, Yujie Qiang, Viswanathan S. Saji
Summary: Screening a green corrosion inhibitor, N(alpha)-Boc-L-tryptophan (BCTO), significantly enhances the performance of Al-air batteries. BCTO effectively inhibits corrosion of Al-5052 alloy in 4 M NaOH solution, with an inhibition efficiency of 68.2% and anode utilization efficiency of 92.0% at an optimum concentration of 2 mM. The addition of 2 mM BCTO increases the capacity and energy density of the system from 990.10 mA h g-1 and 1317.23 W h kg-1 to 2739.70 mA h g-1 and 3723.53 W h kg-1, respectively. The adsorption behavior of BCTO on the Al-5052 surface was further studied using theoretical calculations. This work lays the foundation for constructing durable Al-air batteries through electrolyte regulation.
Article
Chemistry, Multidisciplinary
Goodness J. Ogunwale, Hitler Louis, Tomsmith O. Unimuke, Gideon E. Mathias, Aniekan E. Owen, Henry O. Edet, Obieze C. Enudi, Esther O. Oluwasanmi, Adedapo S. Adeyinka, Mohsen Doust Mohammadi
Summary: The utilization of nanostructured materials for biomedical applications, specifically cancer therapy, has greatly increased due to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. This study examined the potential of pristine and functionalized nanostructures as efficient nanocarriers for the drug 5fluorouracil (5FU) through electronic and topological analysis. The results showed favorable interactions between 5FU and both Ca12O12 and its functionalized derivatives, with 5FU@Ca12O12 and 5FU@Ca12O12-NH2 acting as better nanovehicles for 5FU.
Article
Chemistry, Multidisciplinary
Ikechukwu C. Nwobodo, Hitler Louis, Tomsmith O. Unimuke, Onyinye J. Ikenyirimba, Anthony C. Iloanya, Gideon E. Mathias, Vincent N. Osabor, Eze F. Ahuekwe, Adedapo S. Adeyinka
Summary: In this study, quantum mechanical simulations and density functional theory calculations were used to evaluate the nanosensing efficacy of Ga12As12 nanostructure and its derivatives as efficient adsorbent/sensor materials for diclofenac. The results showed that diclofenac preferred to interact with the adsorbent material by assuming a flat orientation on the surface and forming a polar covalent As-H bond with the As atoms at the corner of the GaAs cage. The adsorption energies were observed to be favorable, except for the Br-encapsulated derivative, which showed considerable deformation and positive adsorption energy. Encapsulation with halogens (F and Cl) enhanced the sensing attributes by decreasing the energy gap of the nanocluster, suggesting their potential as potentiometric sensor materials for electronic technological applications.
Article
Biochemistry & Molecular Biology
Sunil Kumar, Iqra Ali, Faheem Abbas, Anurag Rana, Sadanand Pandey, Manoj Garg, Deepak Kumar
Summary: In this study, a library of 1843 benzimidazole-1,2,3-triazole hybrids was screened to identify potential epidermal growth factor receptor (EGFR) inhibitors for lung cancer treatment. The identified compounds showed stable interactions with EGFR and exhibited favorable drug-likeness properties and low toxicity. This research provides important insights into the development of potent and selective EGFR inhibitors for lung cancer treatment.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Mohsen Doust Mohammadi, Faheem Abbas, Muhammad Arshad, Faiza Shafiq, Hitler Louis, Tomsmith O. Unimuke, Michael E. Rasaki
Summary: The study focuses on improving optoelectronics and photovoltaics by developing a fullerene-free acceptor molecule using malononitrile and selenidazole derivatives. Molecular properties and parameters such as charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps were analyzed to evaluate the effectiveness of the tailored derivatives.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Physical
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Karwan W. Qadir, A. Suvitha
Summary: Using density functional theory, the study investigated the interactions between vinyl chloride and pristine, Al-doped, and Ga-doped boron nitride nanosheets, finding that the insertion of dopant atoms significantly altered the HOMO-LUMO energy gap position, with the Ga-doped system emerging as the most promising material for sensors or gas removal devices. In-depth analysis of the electronic structure was conducted through various methods, including total density of state examination and quantum theory approaches, shedding light on the underlying nature of gas-nanosheet interactions.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Energy & Fuels
Udochukwu G. Chuwkwu, Hitler Louis, Henry O. Edet, Tomsmith O. Unimuke, Praise O. Olagoke, Adedapo S. Adeyinka
Summary: The potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated using density functional theory computations. Results showed that Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, close to the DoE standard of 6.5%. Surface engineering can further improve the overall properties and suitability of Ga12As12 for hydrogen storage applications.
Article
Chemistry, Physical
Mohsen Doust Mohammadi, Renjith Bhaskaran, Hewa Y. Abdullah, Hassan H. Abdallah, George Biskos, Somnath Bhowmick
Summary: This study investigates the potential energy curves (PECs) of the LiN heteronuclear diatomic molecule and provides a comprehensive set of spectroscopic constants. It is important for understanding the properties of LiN and interatomic interactions.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Mohsen Doust Mohammadi, Hewa Y. Abdullah
Summary: Using density functional theory (DFT), this study investigates the intermolecular interactions between serine amino acid and different types of nanotubes. Various analysis methods were used to reveal the nature of these interactions and showed that physical adsorption is favored in all systems. The Al-doped nanotube exhibited higher adsorption energy compared to the others. The study suggests that amino acid molecules interacting with doped nanotubes can increase adsorption sensitivity and be used for designing nanocarriers.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2023)
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)
