Article
Physics, Multidisciplinary
Bhavna Pal, Mirtunjai Mishra, Devendra Singh, Devesh Kumar
Summary: In this work, the molecular properties of HAT4 and halogenated HAT4 were investigated using density functional theory. The effect of halogenation on electro-optical and global parameters, as well as frontier molecular orbitals, were analyzed. The study provides insights into the influence of halogenation on HAT4 molecules and their nonlinear properties.
Article
Chemistry, Multidisciplinary
Paramjit Kaur, Kamaljit Singh
Summary: Fine tuning and switching of the nonlinear optical response of ferrocene chromophores is an important area of research. This personal account focuses on the linear/nonlinear behavior and structure-activity relationships of donor-pi-acceptor designs using both organometallic and organic materials. Experimental results, supported by theoretical calculations, show the potential of these materials for electro-optic applications due to their ease of synthesis, structure diversification, and switchable second-order optical nonlinearity.
Article
Engineering, Electrical & Electronic
Fatima Sarwar, Shabbir Muhammad, Shafiq-urRehman, Shamsa Bibi, Abdullah G. Al-Sehemi, H. Algarni, Santosh Kumar
Summary: In this study, the optical and nonlinear optical properties of quinoidal oligomers with different arrangements and shapes of thiophene rings were investigated through heteroatom substitution using quantum computational methods. The substitution of oligomer chain showed significant effects on linear polarizability and hyperpolarizabilities. Additionally, the analysis of charge transfer and density of states demonstrated the importance of heteroatom substitutions in achieving a strong second hyperpolarizability response.
OPTICAL AND QUANTUM ELECTRONICS
(2022)
Article
Chemistry, Physical
Ananda Swamynayaka, Mahesh Sankanahalli Srinivas, Vindu M. Vahini, Hussien Ahmed Khamees, Mahendra Madegowda, Vinayakprasanna N. Hegde, Tejaswi Ashok Hegde, G. Vinitha
Summary: The metal-organic nonlinear optical compound 4MBA was synthesized and its optical properties were studied. The compound exhibited a wide optical transparency range and promising potential for applications in frequency generators and optical limiters.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
Chenchen Tu, Abudukadi Tudi, Wenqi Jin, Congwei Xie, Zhihua Yang
Summary: Investigated the polarizability characteristics of low-dimensional anionic frameworks and designed a new borate fluoride system with deep-UV phase-matching capability, providing new guidance for exploring novel NLO materials.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Physical
Rida Kiran, Rasheed Ahmad Khera, Asmat Ullah Khan, Ayesha Ayoub, Naseem Iqbal, Khurshid Ayub, Javed Iqbal
Summary: The nonlinear optical properties of phosphorene doped with superhalogens and superalkalis were investigated using density functional theory. The doping materials were found to reduce the bandgap, enhance electronic conduction, and increase hyperpolarizabilities. Doped superalkalis showed an increase in second hyperpolarizability, indicating the effectiveness of doping in designing efficient nonlinear optical materials.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Lucia Mydlova, Bouchta Sahraoui, Karolina Waszkowska, Houda El Karout, Malgorzata Makowska-Janusik, Anna Migalska-Zalas
Summary: Theoretical and experimental investigations were conducted on the optical properties of composite materials embedded in a polymer matrix, and the results were confirmed by calculations and simulations.
Article
Engineering, Electrical & Electronic
Rao Aqil Shehzad, Riaz Hussain, Javed Iqbal, Khurshid Ayub
Summary: In this study, the structure-property relationship of silver clusters Agn (n = 2-10) is explored using a density functional method. The results show that higher clusters exhibit new energy levels and unusual behavior, with Ag5 and Ag9 showing high first hyperpolarizability values. A two-level model is applied to explain the first hyperpolarizability. This research allows for the potential use of silver clusters in photovoltaic applications and enhancing nonlinear optical response.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Applied
Muhammad Fahid Asif, Rehana Bano, Robina Farooq, Shabbir Muhammad, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani
Summary: This study investigates the electronic and nonlinear optical properties of five commercially available azo dyes using density functional theory methods. The results show that protonation significantly increases the nonlinear optical response, making these dyes suitable for practical applications in nonlinear optics.
Article
Chemistry, Multidisciplinary
Santosh Kumar, Shabbir Muhammad, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Jay Singh, H. Algarni, Joonseok Koh
Summary: Computational and experimental techniques were used to synthesize and characterize naphthalimide Bis-Schiff bases (5a) and (5b). The properties of the synthesized compounds were successfully characterized using UV-visible, fluorescence, FT-IR, and H-1 NMR spectroscopies. Additionally, quantum chemical studies were performed to investigate their molecular structures and NLO response properties. The results suggest that Bis-Schiff bases hold promise for use in electronic, optoelectronic devices, and biosensors.
Article
Multidisciplinary Sciences
Emna Rtibi, Benoit Champagne
Summary: The research reveals that strong donors and pi-conjugated spacers have a positive impact on the first hyperpolarizabilities of Lindquist-type organo-imido polyoxometalates. The use of the two-state approximation is suitable for explaining the variations in first hyperpolarizabilities.
Article
Optics
Asmat Ullah Khan, Shabbir Muhammad, Rasheed Ahmad Khera, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal
Summary: In this study, optical and nonlinear optical properties of B12N12 doped with superhalogen (AlF4) were investigated using density functional theory calculations. The doped clusters showed excellent electronic properties and a reduction in the HOMO-LUMO energy gap, altering the electronic nature from insulator to semiconductor. Superhalogen doping also had significant impacts on various optical and NLO properties, enhancing the NLO response.
Article
Chemistry, Physical
A. Irudaya Jothi, C. Rajarathinam, A. Arun Viveke, M. Wilson Bosco Paul
Summary: This paper investigates the effect of substituted benzylidene substituents on the electronic properties of molecular mesogenic cores. Experimental and theoretical studies are conducted to analyze the structural and optical characteristics, as well as the biological activities of these compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Diego S. Manoel, Andre G. Pelosi, Leandro H. Zucolotto Cocca, Gustavo F. B. Almeida, Lucas F. Sciuti, Ruben D. F. Rodriguez, Luizmar Adriano Junior, Rosa S. Lima, Caridad Noda-Perez, Felipe T. Martins, Marcio A. R. Souza, Pablo J. Goncalves, Tertius L. Fonseca, Leonardo de Boni, Cleber R. Mendonca
Summary: Organic molecules with second and third-order nonlinear optical properties have various applications in optics and photonics. Terpenoid-like chalcones derivatives are a suitable choice for nonlinear optical materials due to their wide range of compounds that can be used in biophotonic applications. This study investigates the first-order molecular hyperpolarizability and two-photon absorption cross-section of several terpenoid-like chalcones derivatives, aiming for applications in the therapeutic window. Experimental and modeling methods were employed to gain insights into the properties and structure-relationship of these compounds.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Maryam Souri
Summary: The electronic properties of perfect B12N12 nanocages and its Ni-modified derivatives were investigated using the DFT approach. The Ni-modification caused a significant alteration in the electronic properties, especially the NLO features. There were meaningful correlations between the NLO characteristics, dipole moment, and energy gap of the studied species. The electrostatic characteristic and NLO properties of the nanocages were dramatically affected by interaction with small alien molecules, which could result in different second-order hyperpolarizability depending on the interacting molecules/solvents.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Organic
Iqra Shahbaz, Saba Jamil, Shamsa Bibi, Shanza Rauf Khan, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Nanocomposites, including metallic nanocomposites such as GO-ZnO, have gained significant importance due to their small size, large surface area, and excellent properties in fields including optics, magnetism, electricity, and mechanics. This study focuses on the synthesis and analysis of nanocomposites, using wet chemical synthesis methods such as solvothermal/hydrothermal and coprecipitation. The characterization of GO-ZnO nanocomposites is done with SEM and XRD techniques. The irregular shape, merged surfaces, and size of 100 nm(-1) mu m are observed in the synthesized GO/ZnO nanocomposites. Additionally, the applications of metallic nanocomposites, such as catalytic activity and colorimetry, are explored.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Organic
Saba Jamil, Ghulam Zahra, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Molybdenum nanoparticles were synthesized using hydrothermal technique and characterized using UV-visible spectroscopy, SEM, TEM, and XRD. The synthesized MoO3 nanoparticles exhibited unique surface morphology and structure, and showed potential applications in photocatalysis and biological fields.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Nargis Sultana, Muhammad Sarfraz, Sidra Akram, Umer Rashid, Syed Ali Raza Naqvi, Muhammad I. Tariq, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua
Summary: By using density functional theory (DFT) calculations, we investigated the reactivity of synthesized quinazolinone towards bromination and nitration. The results showed a good agreement with experimental data, with a correlation above 90%. The optimized molecular geometries were compared with X-ray structures, and the nucleophilic site was determined through computational analysis.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Mengyun Jiang, Hong-Fu Zhi, Bao Zhang, Chucheng Yang, Asif Mahmood, Miao Zhang, Han Young Woo, Fujun Zhang, Jin-Liang Wang, Qiaoshi An
Summary: In this study, a new acceptor L8-BO was combined with the B1:BO-4Cl system to construct efficient ternary all-small-molecule organic solar cells (ASM-OSCs). Theoretical, morphological, and crystallographic studies showed that L8-BO and BO-4Cl had good compatibility, leading to the formation of an alloy-like state in the ternary blend. The synergy between the two acceptors promoted favorable phase separation and molecular stacking, enhancing charge splitting and extraction and resulting in improved short-circuit current density and fill factor. Furthermore, the alloy-like state of the acceptors and the higher energy level of L8-BO helped reduce voltage loss in the ternary ASM-OSCs compared to binary devices. The optimal ternary ASM-OSCs with 20 wt% L8-BO achieved a top-level efficiency of 17.10%.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Physical
Tayyaba Mubashir, Mudassir Hussain Tahir, Yasir Altaf, Farooq Ahmad, Muhammad Arshad, A. Hakamy, Muhammad Sulaman
Summary: Data-driven material design has become the fourth paradigm, providing valuable insights through statistical analysis and visualization of data. It offers a more efficient approach to plan future material design and has the potential to revolutionize materials discovery.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: In this study, we investigated the adsorption potential of N2O on graphene using various methods and techniques, including density functional theory calculations and force field calculations. By comparing the results of different potential methods, we aimed to find the most suitable method to describe the adsorption behavior of N2O on graphene. The ultimate goal of the study was to gain insights into the fundamental mechanisms and energetics of N2O adsorption on graphene, which could be useful for applications in catalysis, sensing, and energy storage.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Organic
Waqas Amber Gill, Muhammad Usman Khan, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua
Summary: This study investigates the intermolecular interactions in the carbon disulfide dimer (CS2)(2) using an improved Lennard-Jones potential. The potential energy surface of (CS2)(2) is calculated using high-level quantum mechanical calculations and reveals multiple minima and saddle points. These findings are important for understanding the behavior of carbon disulfide dimers and for the development of new materials and chemical processes.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Saba Jamil, Afaaf Rahat Alvi, Shamsa Bibi, Nazish Jahan, Syed Ali Raza Naqvi, Shanza Rauf Khan, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Novel cobalt bismuth layered double hydroxides (Co/Bi-LDHs) were synthesized using urea hydrolysis approach in a mixed solvent of water and ethylene glycol. The synthesized product was characterized using techniques such as powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), and Fourier transmission infrared spectroscopy (FTIR). Calcination of the LDHs yielded cobalt oxide (Co3O4) in the nanometer range, which exhibited excellent catalytic properties. The calcined LDHs were then used as photocatalysts for the degradation of Congo Red (CR) under different conditions of catalyst and hydrogen peroxide. The efficiency of commercial diesel at different concentrations of catalyst was also evaluated by studying various parameters.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Physics, Condensed Matter
Ola A. Abu Ali, Muhammad Usman Khan, Muhammad Adnan Asghar, Samy F. Mahmoud, Salah M. El-Bahy, Rabia Baby, Muhammad Ramzan Saeed Ashraf Janjua
Summary: The construction of environmentally friendly organic solar cells (EFOSCs) is an emerging field of research, and OSCs constructed from non-environmentally friendly materials have shown high efficiencies. By replacing toxic cyanide groups (-C---N) with non-toxic groups (-CF3, -SO3H, -NO2), the proposed novel carbazole-thiophene based compounds (DTC1-DTC9) are recommended for making EFOSCs with promising photovoltaic properties.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Beriham Basha, Farooq Ahmad, Misbah Sehar Abbasi, Tayyaba Najam, Syed Shoaib Ahmad Shah, Z. A. Alrowaili, M. S. Al-Buriahi
Summary: Modern computer-assisted synthesis provides solid support for easy virtual screening of easily synthesizable compounds. By using the synthetic accessibility score, limitations can be bypassed. This study investigates the synthetic accessibility of generated organic semiconductors using SA and SYBA scores. The results show significant differences between the two methods, indicating the need for further research in this field. The study also highlights the potential of synthetic accessibility scores in virtual screening, particularly for large-scale screening.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: N2O, a significant greenhouse gas, is studied for its intermolecular force fields in order to accurately model its behavior in the atmosphere. The N2O-N2O dimer is stabilized by a combination of van der Waals forces and dipole-dipole interactions, with an interaction energy of -5.09 kcal/mol. These findings contribute to improving our understanding of atmospheric chemistry, climate modeling, and interpretation of experimental data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Asif Mahmood, Yahya Sandali, Jin-Liang Wang
Summary: Solubility is critical in various research areas and solubility parameters are useful for solvent selection. This study predicts Hansen solubility parameters using machine learning, comparing molecular descriptors and fingerprints as inputs. Machine learning models trained with descriptors show higher prediction ability than those trained with fingerprints, and offer an easy and fast alternative to density functional theory (DFT) methods. With the best-trained machine learning model, green solvents are selected for organic solar cell applications, offering a convenient and efficient method for solvent selection.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Bilal Siddique, Farooq Ahmad, Jawayria Najeeb, Sumaira Naeem, Muhammad Ali, Ahmed Z. Dewidar, Hosam O. El-ansary
Summary: This study used machine learning to design polymers with absorption coefficients in the NIR-I region to improve the resolution and sensitivity of photoacoustic imaging. By predicting the properties of new polymers, several promising candidates for photoacoustic imaging agents were identified, and their synthesis potential and imaging performance were predicted.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Muhammad Tariq Aziz, Syed Ali Raza Naqvi, Muhammad Ramzan Saeed Ashraf Janjua, Manawwer Alam, Waqas Amber Gill
Summary: In this study, we used a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations to investigate hydrogen (H2) adsorption on CHA-zeolite. The DFT calculations provided insights into the energetic properties and adsorption sites of H2, while the MD simulations allowed us to study the dynamic behavior and mobility of adsorbed H2 molecules. By validating and refining the force field parameters using the DFT results, we were able to improve the accuracy of the simulation model and enhance our understanding of the H2-CHA interactions. Overall, our comprehensive investigation contributes to the development of advanced hydrogen storage and separation technologies.
Article
Chemistry, Multidisciplinary
Saba Jamil, Shanza Rauf Khan, Shamsa Bibi, Nazish Jahan, Nadia Mushtaq, Faisal Rafaqat, Rais Ahmad Khan, Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Iron-nickel bimetallic nanoparticles are prepared using the bottom-up approach and exhibit distinct properties compared to the individual metals. They are characterized using various analytical instruments and studied for their potential as fuel additives.
