Article
Materials Science, Multidisciplinary
Rita Maji, Elena Degoli, Monica Calatayud, Valerie Veniard, Eleonora Luppi
Summary: Currently, the most accurate method to describe excitons in solids is GW-BSE, but the computation cost has led to the alternative use of TDDFT. Long-range corrected exchange-correlation kernels and range-separated hybrid functionals are the most efficient strategies to describe optical spectra in TDDFT. This study compares their performance for describing excitons in solids and provides new perspectives for theoretical developments of these functionals.
Article
Materials Science, Multidisciplinary
Subrata Jana, Arghya Ghosh, Lucian A. Constantin, Prasanjit Samal
Summary: A simple and effective screening parameter is constructed for the screened range-separated exchange-correlation hybrid functional based on the compressibility sum rule in the context of linear-response time-dependent density functional theory. When applied to the dielectric-dependent hybrid (DDH), it shows remarkable accuracy for bulk solids compared to parameters obtained from fitting with the model dielectric function or depending on the valence electron density of materials. The screening parameter developed in this study is simple, realistic, and physically appealing, and can be easily obtained using the average of the local Seitz radius over the unit-cell volume of the bulk solid. Furthermore, the constructed DDH demonstrates very good accuracy in energy band gaps, occupied d band positions, ionization potentials, optical properties of semiconductors and insulators, and geometries of bulk solids (equilibrium lattice constants and bulk moduli).
Article
Chemistry, Physical
Mahdi Soltani Nejad, Mojtaba Alipour
Summary: Oscillator strength is an important quantity in atomic and molecular spectroscopy, directly related to the intensity of peaks in UV-visible spectra. Accurately calculating oscillator strengths remains a challenge. This study thoroughly investigates the oscillator strengths in the electronic spectra of organic compounds using optimally tuned range-separated hybrids. The proposed methods show superior performance in predicting oscillator strengths compared to traditional methods and earlier range-separated functionals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Physics, Multidisciplinary
Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee, Elsebeth Schroeder, Jeffrey B. Neaton, Per Hyldgaard
Summary: We introduce a new general-purpose van der Waals density functional, vdW-DF2-ahbr, which combines vdW-DF2 correlation with a screened Fock exchange. It successfully resolves spurious exchange binding and density-driven errors, significantly improving the performance of existing vdW-DFs for molecular problems.
Review
Nanoscience & Nanotechnology
Xiaotong Zhao, Yinxiao Du, Wei Li, Zebi Zhao, Ming Lei
Summary: This article provides a comprehensive review on the emerging integration and hybridization of organic/inorganic materials, covering their individual components, assembly fabrication, and state-of-the-art applications in electronic, optoelectronic, magnetic, and energy fields. Future opportunities and challenges of these hybrids are highlighted.
ADVANCED COMPOSITES AND HYBRID MATERIALS
(2023)
Review
Chemistry, Applied
Chaitannya W. Ghanavatkar, Virendra R. Mishra, Nagaiyan Sekar
Summary: This review summarizes the hyperpolarizabilities of monomeric azo dyes studied by various analytical techniques, such as EFISHG, HRS, Z-scan technique, solvatochromic method, and DFT. It categorizes dyes based on their structural characteristics and highlights structures that exhibit higher non-linear optical response. Incorporating specific structural features like donor-acceptor pairs and conjugation extension can enhance the hyperpolarizabilities, as discussed in the review.
Article
Biochemistry & Molecular Biology
Miklos Nagy, Bela Fiser, Milan Szori, Laszlo Vanyorek, Bela Viskolcz
Summary: Isocyanoaminoarenes are a versatile group of fluorophores with potential applications in various fields. This paper presents the preparation and optical study of a novel isocyano derivative and its variations. The conversion of one amino group into an isocyano group greatly enhanced the polar character of the dyes, resulting in improved solvatochromism and reduced fluorescence in polar solvents.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Kolleboyina Jayaramulu, Michael Horn, Andreas Schneemann, Haneesh Saini, Aristides Bakandritsos, Vaclav Ranc, Martin Petr, Vitalie Stavila, Chandrabhas Narayana, Blazej Scheibe, Stepan Kment, Michal Otyepka, Nunzio Motta, Deepak Dubal, Radek Zboril, Roland A. Fischer
Summary: The study demonstrates the covalent attachment of an amine functionalized metal-organic framework to carboxylate functionalized graphene, resulting in a hybrid material with high capacitance and cycling stability. An asymmetric supercapacitor was successfully constructed using this hybrid material, showing comparable performance to commercial devices such as Pb-acid and Ni/MH batteries. The amide linkage plays a key role in forming a p-conjugated structure, facilitating charge transfer and enhancing capacitance and cycling stability.
ADVANCED MATERIALS
(2021)
Article
Polymer Science
Yusuke Sasaki, Takuto Ohashi, Hideharu Mori
Summary: The photoinduced healing of organic-inorganic hybrids was achieved through reversible photodimerization of anthracene units covalently linked to silsesquioxane nanoparticles. Ultraviolet (UV) irradiation (365 nm) induced cross-linking of the photoresponsive SQ-NPs, while deep ultraviolet light (265 nm) induced monomerization and enabled the healing of surface scratches. The reversible dimerization/monomerization of the anthracene units on the SQ-NPs showed fast and efficient healing/response features under an air environment at room temperature, as confirmed by UV-vis and FT-IR measurements.
EUROPEAN POLYMER JOURNAL
(2023)
Article
Chemistry, Physical
Asim Najibi, Marcos Casanova-Paez, Lars Goerigk
Summary: The study investigated the effects of range separation of exchange energy on electronic ground-state properties for double-hybrid density functionals (DHDFs), observing that specific range-separated functionals can sometimes outperform their global counterparts, but range separation alone does not guarantee overall improved results. It was also noted that BLYP-based functionals generally perform better than PBE-based functionals.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Chemistry, Multidisciplinary
Cheng-Feng Du, Xiangyuan Zhao, Zijiao Wang, Hong Yu, Qian Ye
Summary: MXenes, as a two-dimensional material family, have many advantages and potential compared with other 2D analogs. However, the interfacial compatibility of MXene-organic hybrids has received less attention. Current research has summarized the application progress of MXene-organic hybrids in the field of flexible electronics and wearable devices.
Review
Nanoscience & Nanotechnology
Rui Xue, Hao Guo, Wu Yang, Sheng-Li Huang, Guo-Yu Yang
Summary: The application and development of porous materials have a long history. COFs and MOFs, as typical representatives, have great application potential in adsorption, catalysis, and separation analysis. COFs-MOFs hybrid materials combine the advantages of both materials and have potential applications in multiple fields.
ADVANCED COMPOSITES AND HYBRID MATERIALS
(2022)
Article
Chemistry, Physical
Ondrej Demel, Michael J. Lecours, Richard Habrovsky, Marcel Nooijen
Summary: The new Laplace MP2 implementation reported in this study utilizes a range separated Coulomb potential, sparse matrix algebra, density fitting techniques, and Fourier transformation for efficient treatment of the direct term in the MP2 algorithm. The focus is on controllable accuracy and linear scaling of the data entering the algorithm.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Erika Kopcsik, Zoltan Mucsi, Bence Kontra, Laszlo Vanyorek, Csaba Varadi, Bela Viskolcz, Miklos Nagy
Summary: Aromatic isocyanides have recently gained attention as potential antifungal and anticancer drugs, as well as high-performance fluorescent probes for detecting toxic metals in vivo. The understanding of structure-behavior relationships and the development of novel derivatives are crucial due to the unique photophysical properties of aromatic isocyanides.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Ashraf H. S. AlSilaykhee, Ahmed Al-Yasari, Hasan F. Alesary
Summary: A series of new inorganic-organic hybrid hexamolybdate-julolidine materials were designed and studied using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The systems showed substantial second-order nonlinear (NLO) responses, with a maximum value of 1048 x 10(-30) esu for compound 3. The introduction of julolidine and enlarging the pi-conjugated linker enhanced the NLO responses. TD-DFT calculations confirmed the strong communication between the POM and julolidine components, which is responsible for the optical behavior of these compounds.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Organic
Mohammad Asad, Muhammad Nadeem Arshad, Abdullah M. Asiri, Mohammed T. N. Musthafa, Salman A. Khan, Mohd Rehan, Mohammad Oves
Summary: A series of novel N-methylspiropyrrolidine hybrids were synthesized using 1,3-dipolar cycloaddition reaction, and their structures, antibacterial activity, and mechanism of action were investigated.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
Shahid Ahmad, Sher Bahadar Khan, Abdullah M. Asiri
Summary: In this study, hydrogel beads were fabricated using a viscous solution of sodium alginate polymer containing dispersed silica. The hydrogel beads were then modified with five different types of metal to create metal coated catalysts. These catalysts were further converted into zero-valent metal nanoparticles using NaBH4. The Cu0/Si@AlgBDs catalyst showed the highest efficiency in the reduction of 4-NP to 4-AP and was chosen for further study. It also demonstrated excellent catalytic activity in the decolorization of various compounds and in the generation of H2 gas.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Environmental
Noureen Khan, Bibi Shahida, Shahid Ali Khan, Zubair Ahmad, Saeeduddin, Ziviqar Sheikh, Esraa M. Bakhsh, Haneen M. Alraddadi, Taghreed M. Fagieh, Sher Bahadar Khan
Summary: In this study, a composite film (CMC-PSIS) was prepared by dispersing carboxymethyl cellulose (CMC) in a polystyrene block polyisoprene block polystyrene polymer (PSIS) using a simple casting technique. Cu and Ni ions were adsorbed onto CMC-PSIS and then converted into Cu-0 and Ni-0 nanoparticles (NPs) in the presence of NaBH4. The prepared catalysts were characterized and used for the reduction/degradation of four model pollutants. The results showed that CMC-PSIS/Cu exhibited the highest rate constant for the degradation of methyl orange, while Cu NPs showed the shortest reaction time. CMC-PSIS/Ni achieved the highest degradation extent for rhodamine B among all the dyes.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2023)
Article
Chemistry, Physical
Rajesh Rajendiran, Ravi Balaga, Putrakumar Balla, Prem Kumar Seelam, Prathap Challa, Alagusundari Karuppiah, Vijayanand Perupogu, Venkatesan Rengarajan, Ulla Lassi, Esraa M. Bakhsh, Sher Bahadar Khan
Summary: Versatile heterogeneous nanocatalysts based on PdNPs decorated on metal oxides supports were designed and characterized. The catalysts showed high yields in the conversion of GVL to PA and the reduction of 4-NP to 4-AP. The relationship between the active sites and the catalytic performance was evaluated through various techniques. The thermodynamic parameters of the activation energy for the reduction reaction were calculated for different catalysts.
CATALYSIS COMMUNICATIONS
(2023)
Article
Environmental Sciences
Kalsoom Akhtar, Mohammad Sherjeel Javed Khan, Esraa M. Bakhsh, Tahseen Kamal, Abdullah M. Asiri, Sher Bahadar Khan
Summary: Metal nanoparticles were synthesized on a composite of Zn-phthalocyanine and chitosan hydrogel, acting as a catalyst support, to enhance the recovery and re-use of the catalyst. Various metal nanoparticles were deposited on the surface and inside the hydrogel. Co-0@ZnPc-CH and ZnPc-CH showed effective catalytic reduction and hydrogen generation.
ENVIRONMENTAL POLLUTION
(2023)
Article
Polymer Science
Aftab Aslam Parwaz Khan, Mallikarjunagouda B. Patil, Laxmibai P. Rathod, Shivalila G. Vader, Pankaj Raizada, Pardeep Singh, Maha M. Alotaibi, Mohammad Omaish Ansari, Anish Khan, Naved Azum, Malik Abdul Rub, Muhammad Nadeem Arshad, Abdullah M. Asiri
Summary: The study assessed the potential of nanocomposite membranes (NCMs) made of sodium alginate and embedded with synthesized zeolitic imidazole framework-8 (ZIF-8) as fillers for separating gaseous mixtures generated by methane reforming. ZIF-8 crystals were synthesized through hydrothermal synthesis, with sizes ranging from 50 to 70 nm. NCMs with 15% filler loading (synthesized ZIF-8) outperformed neat polymer membranes in terms of H-2 permeability and selectivity, achieving a purity of up to 95%. However, NCMs did not perform better than neat polymer membranes in separating gas mixtures. The combination of ZIF-8 and sodium alginate as fillers is a new and worth investigating.
Article
Polymer Science
Esraa M. Bakhsh, Sher Bahadar Khan, Nujud Maslamani, Ekram Y. Danish, Kalsoom Akhtar, Abdullah M. Asiri
Summary: In this study, CMC/CuO-TiO2 beads were developed as a catalyst for the reduction of organic and inorganic contaminants. These beads demonstrated excellent catalytic activity and stability.
Article
Polymer Science
Muhammad Tariq Saeed Chani, Khasan S. Karimov, Tahseen Kamal, Noshin Fatima, Mohammed M. Rahman, Abdullah M. Asiri
Summary: Polymeric rubber and organic semiconductor H2Pc-CNT composite-based shockproof deformable infrared radiation (IR) sensors were fabricated using a rubbing-in technique. The sensors showed decreased resistance and impedance when exposed to IR irradiation, and the temperature coefficients of resistance (TCR) were 1.2 and 1.1 for the surface-type and sandwich-type sensors, respectively. The high TCR value and novel composition of the H2Pc-CNT composite make these devices attractive for bolometric applications, and their easy fabrication and low-cost materials make them commercially viable.
Article
Chemistry, Physical
Tahir Ali Sheikh, Abdullah M. Asiri, Amna Siddique, Hadi M. Marwani, Md. Rezaur Rahman, Muhammad Nadeem Akhtar, Mohammed M. Rahman
Summary: A novel electrochemical current-potential (I-V) approach was developed using a highly calcined binary metal oxide (Er2O3@NiO) semiconductor nanocomposite to detect and degrade toxic chemicals in aqueous medium. The modified glassy carbon electrode based on this semiconductor nanocomposite showed selectivity towards m-tolyl hydrazine (m-Tolyl HDZN) and good affinity towards other interfering toxic chemicals. Analytical parameters were optimized and the limit of detection (LOD) for m-Tolyl HDZN was calculated.
Article
Chemistry, Multidisciplinary
Farhana Anjum, Mohamed Shaban, Muhammad Ismail, Saima Gul, Esraa M. Bakhsh, Murad Ali Khan, Uzma Sharafat, Sher Bahadar Khan, M. I. Khan
Summary: In this study, CuO, GO, and CuO/GO nanocomposites were synthesized successfully, with CuO:GO(5:1) achieving the highest photocatalytic degradation efficiency of MR dye. The thermodynamic parameters indicated that CuO/GO(5:1) nanocomposites can efficiently degrade organic pollutants at room temperature.
Article
Multidisciplinary Sciences
Abdullah M. Asiri, Muhammad Khuram Shahzad, Shoukat Hussain, Kai Zhu, Sher Bahadar Khan, Khalid Ahmad Alamry, Soliman Y. Alfifi, Hadi M. Marwani
Summary: Energy conversion is essential for meeting energy production and consumption needs in the modern era. XGaO3 (X = Ba and Cs) compounds, with their electrical, optical, mechanical, and structural properties, were studied using density functional theory. The compounds showed a cubic pm3m structure with an associated space group. CsGaO3 and BaGaO3 exhibited both direct and indirect band gaps, and the localization of electrons in various bands was analyzed. The optical properties were explored through theoretical dielectric function scales, indicating the potential application of these compounds in light consumption and water splitting.
Article
Agricultural Engineering
Shahid Ali Khan, Saima Sohni, Kalsoom Akhtar, Esraa M. Bakhsh, Taufiq Nawaz, Sher Bahadar Khan
Summary: Pollutant removal based on natural materials is widely used for degrading toxic organic pollutants in water due to their high efficiency. In this study, a redox dip-nanocatalyst based on cobalt nanoparticles anchored on lignocellulose biomatrix was used for the degradation of model pollutants. The catalytic properties of the catalyst were examined and found to have good activity for the degradation of nitrophenols and dyes. These results demonstrate the potential application of the catalyst for pollutant remediation.
INDUSTRIAL CROPS AND PRODUCTS
(2023)
Article
Chemistry, Inorganic & Nuclear
Karuppiah Nagaraj, Subramaniam Kamalesu, Anjalikumari H. Kosamiya, Raja Kaliyaperumal, Chandrabose Uthra, Esraa M. Bakhsh, Sher Bahadar Khan, Suriyan Radha, Ammasai Karthikeyan, Chelladurai Karuppiah
Summary: In this study, the binding of DNA with double alkyl chain metallosurfactants in ionic liquid media was investigated using various spectral techniques. The size and shape of the ligand, as well as the hydrophobicity of the complexes, were found to significantly affect the binding affinity of the complexes to DNA. The presence of an ionic liquid additive enhanced the binding strength of the surfactant-cobalt(III) complex to DNA, with the double alkyl chain complex exhibiting stronger binding due to its increased hydrophobicity. The long aliphatic chain amine ligand in the metallosurfactant-oxime complex played a definite role in the binding through its hydrophobicity. The results also showed that the extent of DNA binding was greater for the double alkyl chain complex.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Mohammad Asad, Muhammad Nadeem Arshad, Abdullah M. Asiri, Hadi M. Marwani, Khalid A. Alamry, Mohammad Mahboob Alam, Syed Nazreen, Ahmed A. Elhenawy, Mohammed M. Rahman
Summary: N-Acylated-2-pyrazolines (NA2Pyr) were synthesized using chalcone and hydrazine hydrate, and their structures were determined. A metal ion sensor for lead (Pb2+) was developed by combining a conducting coating binder (PEDOT:PSS) with a NA2Pyr modified electrode (NA2Pyr/GCE). The sensor exhibited high sensitivity and a wide linear dynamic range.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Zunera Khalid, Syed Salman Shafqat, Hafiz Adnan Ahmad, Munawar Ali Munawar, Sadaf Mutahir, Safaa M. Elkholi, Syed Rizwan Shafqat, Rahila Huma, Abdullah Mohammed Asiri
Summary: Diabetes is a chronic metabolic disorder characterized by high blood sugar levels due to insulin deficiency or ineffective use. Alpha-glucosidase inhibitors are commonly used to control hyperglycemia, but can cause side effects. This study synthesized and tested a new series of compounds for their alpha-glucosidase inhibition potential. The compounds 14k and 14l showed strong inhibitory activity and in silico studies confirmed their interactions with the enzyme. This research provides potential candidates for the development of new antidiabetic drugs.
