Article
Chemistry, Analytical
Pramod Kumar Mehta, Hyojin Park, Eun-Taex Oh, Heon Joo Park, Keun-Hyeung Lee
Summary: In this study, a reversible fluorescent sensor was synthesized for the turn-on monitoring of Hg2+ in water, and a fluorescent sensing method was developed for the selective detection of CH3Hg+ over Hg2+. The sensor showed rapid response (<30 s), high sensitivity and/or selectivity, low detection limits (107 nM), and significant enhancement of fluorescence for CH3Hg+.
SENSORS AND ACTUATORS B-CHEMICAL
(2023)
Review
Chemistry, Multidisciplinary
Frederic Castet, Claire Tonnele, Luca Muccioli, Benoit Champagne
Summary: Computational chemistry has played an important role in understanding the nonlinear optical responses of organic chromophores in the past 30 years. Recent studies have shown the significant impact of structural fluctuations on the nonlinear optical responses, affecting their distribution and variation. This article presents case studies that highlight the importance of these effects in simulating second-order nonlinear optical properties.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Faizan Ullah, Sundus Irshad, Saima Khan, Muhammad Ali Hashmi, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub
Summary: The study explores the influence of first-row transition metals on the structural, electronic, and nonlinear optical properties of aluminum phosphide inorganic fullerene. It reveals that the presence of transition metals results in a significant reduction of the HOMO-LUMO energy gap and enhanced nonlinear optical response in Al12P12. Charge transfer and the formation of new energy levels contribute to the improved nonlinear optical properties.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
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
Materials Science, Multidisciplinary
Rehana Bano, Khurshid Ayub, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani
Summary: The geometric, electronic, and nonlinear optical properties of Li3O, Na3O and K3O clusters doped with adamantanes were investigated using density functional theory simulations. The calculated results showed that the designed M3O-Ada complexes are thermodynamically and chemically stable. K3O-Ada complex exhibited the highest charge transfer and nonlinear optical properties. This study provides insights for designing stable superalkali doped diamondoids with enhanced nonlinear optical response.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Optics
Yao-Dong Song, Qian-Ting Wang
Summary: This study investigates the adsorption of superalkali on biphenylene and boron-doped biphenylene sheets, revealing a significant enhancement in the first hyperpolarizability, particularly when Li3O is adsorbed. The results suggest that these systems may serve as potential candidates for ultraviolet nonlinear optical materials due to their large first hyperpolarizability values and lack of UV absorption.
Article
Optics
Peter A. Ivanov
Summary: This paper proposes an efficient method for measuring nonlinear coupling in linear ion crystals. The method is based on the laser-induced coupling between the vibrational modes and the ion's spin states. By measuring the phonon probability distribution and observing the ion spin states oscillations, the nonlinear coupling can be estimated. In addition, the phonon coupling leads to spin-dependent phonon squeezing and beam splitter operation.
Article
Engineering, Electrical & Electronic
Rehana Bano, Muhammad Arshad, Tariq Mahmood, Khurshid Ayub, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani
Summary: In this study, superalkalis doped nanocages were designed and investigated to understand the correlations between geometric, electronic, and nonlinear optical properties. The designed electrides showed good stability and excellent nonlinear optical response.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Condensed Matter
Rehana Bano, Sabir Hussain, Muhammad Arshad, Abdul Rauf, Tariq Mahmood, Khurshid Ayub, Mazhar Amjad Gilani
Summary: In this study, the effects of lanthanum doping on corannulene buckybowls were investigated through DFT simulations. The results revealed that the designed complexes exhibited stable thermodynamic properties and significantly reduced HOMO-LUMO energy gaps. The maximum charge transfer and presence of various interactions in the complexes were also observed. The complexes showed transparency in the UV-Visible region and had strong nonlinear optical responses, making them potentially useful for optical applications.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
David Muller, Otto Dopfer
Summary: Flavin compounds play important roles in biochemistry due to their diverse functions in catalytic and photochemical processes. The study focused on characterizing the interaction of alkali metal ions with riboflavin, where experimental spectroscopic methods and density functional theory calculations were used to determine the structural, vibrational, energetic, and optical properties of metal-RF complexes. Results showed selective binding of metal ions to specific carbonyl groups of riboflavin, forming stable complex structures. The combination of experimental techniques revealed the detailed interaction between riboflavin and metal ions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Xue-Lian Zheng, Jiu Chen, Qizheng Zheng, Cui-Cui Yang, Xin Zhou, Ling Yang, Wei Quan Tian
Summary: This study reveals the mechanism of enhanced NLO properties in CNTs filled with head-to-tail dipolar molecules, which is mainly attributed to the geometric deformation of the outer nanotube and charge transfer between the nanotube and dipolar molecules. The length of the molecular chain also affects the second-order NLO properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Pierre Beaujean, Benoit Champagne
Summary: This study investigates the relationship between molecular symmetry and NLO responses, as well as the impact of Ru-II/III oxidation states on amplitude and depolarization ratios. The results demonstrate that NLOphores with different molecular symmetries exhibit similar response characteristics, and oxidation of Ru-II/III leads to significant changes in the beta(HRS) response.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jialin Ma, Yuwei Dong, Zhou Yu, Yan Wu, Zhen Zhao
Summary: A new fluorescent probe PMPA based on pyridine Schiff base was designed and synthesized for selective detection of cadmium ions, showing a turn-on fluorescence response to Cd2+ with a wide pH range, rapid response time, excellent sensitivity and reversibility. The 1:1 stoichiometry of PMPA-Cd2+ complex was confirmed by various techniques, and the fluorescence enhancement mechanism was verified by DFT calculations. PMPA was also successfully applied for the detection of Cd2+ in water samples.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Ying-Zhong Ma, Benjamin Doughty
Summary: Nonlinear optical (NLO) microscopy relies on multiple light-matter interactions to provide unique contrast mechanisms and imaging capabilities. However, strong excitation fields often cause photobleaching and interruption in systems of interest. This perspective focuses on the limitations of two NLO imaging modalities and highlights the unique potential of quantum-light-enabled techniques.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Physics, Multidisciplinary
M. Khadem Sadigh, A. N. Shamkhali, R. Teimuri-Mofrad, S. Mozaffarnia
Summary: In this research, the optical characteristics of medically important molecules with piperazine ring in different polarity environments were studied using spectroscopy and DFT methods. The polarity of the environment has a significant impact on the nonlinearity of solute molecules and induces similar effects on biomolecules' hyperpolarizability. Comparing the effects of environment polarity on molecular linear and nonlinear optical characteristics provides a simple method for studying the environment polarity effects on molecular nonlinearity. Materials with high nonlinearity can have a special place in optics and photonics.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Energy & Fuels
Iman E. Shaaban, Ahmed S. Samra, Shabbir Muhammad, Swelm Wageh
Summary: This paper investigates the application of quantum dot-based light-emitting diodes in green emission. A high-quality distributed Bragg reflector (DBR) with both high and low refractive index structures is used. The DBR made of ZnS/CaF2 achieves high reflectivity and a broad stop bandwidth.
Review
Chemistry, Physical
Wei Li, Muhammad Sohail, Usama Anwar, T. A. Taha, Abdullah G. Al-Sehemi, Shabbir Muhammad, Ahmed A. Al-Ghamdi, Mohammed A. Amin, Arkom Palamanit, Sami Ullah, Asif Hayat, Zeeshan Ajmal
Summary: Artificial photocatalysis is an appealing method for harvesting solar energy in a cost-effective, renewable, clean, and sustainable way. Non-metal graphitic carbon nitride (g-C3N4) has emerged as a new research hotspot. However, g-C3N4 faces challenges such as rapid recombination of electron-hole pairs. Therefore, the design and development of novel photocatalysts for efficient energy harvesting is crucial.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Review
Biotechnology & Applied Microbiology
Muhammad Tahir Khan, Taj Ali Khan, Irshad Ahmad, Shabbir Muhammad, Dong-Qing Wei
Summary: This study screened for mutations in transmembrane transporter proteins, including MmpL, PKS, and Fad, in local isolates of Mycobacterium tuberculosis from Khyber Pakhtunkhwa, Pakistan, using whole-genome sequencing. Numerous mutations were detected in Fad, PKS, and MmpL, including some novel mutations. These mutations may have functional consequences on the proteins, but further experimental studies are needed to confirm their effects.
BRIEFINGS IN FUNCTIONAL GENOMICS
(2023)
Article
Materials Science, Multidisciplinary
M. Afifi, Mehrez E. El-Naggar, Shabbir Muhammad, Noweir Ahmad Alghamdi, S. Wageh, Salem R. Salem, Dalal Alhashmialameer, Manal Abou Taleb
Summary: Metal-based bioceramics were developed as bone substitutes by synthesizing different nanocomposites, namely HAP, Li2O, HAP/Li2O, HAP/GO and HAP/Li2O/GO. The addition of these nanocomposites resulted in changes in crystal structure, functional groups, surface composition, and morphology. The HAP/Li2O/GO nanocomposite exhibited enhanced biocompatibility, antibacterial activity, cell viability, and surface roughness, making it suitable for bone biomedical applications.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Biochemical Research Methods
Muhammad Tariq, Safeer Jan, Sehrish Sarfaraz, Shabbir Muhammad, Khurshid Ayub
Summary: In this study, the hydrogen bonding phenomenon in alcohols-dinitrobenzene (DNB) systems was investigated using electrochemical and computational approaches. It was found that the hydrogen bonding interactions can be observed through cyclic voltammetry when alcohols are added. The strength of hydrogen bonding was evaluated qualitatively and quantitatively using theoretical calculations, which is important for understanding interactions in biological systems.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Yang Liu, Qing-qing Pan, Feng-wei Gao, Ying-chen Duan, Shui-xing Wu, Yu-he Kan, Zhong-min Su
Summary: By using DFT and TD-DFT methods, the relationship between structure and property of a series of homoleptic monocyclic and [2]catenanes gold(i) thiolates was analyzed. It was found that the [2]catenanes are more planar than the monocyclic molecules due to increased Au-S-Au bond angles in Au11 and Au12. The smaller Au-MIDLINE HORIZONTAL ELLIPSISAu contacts enhance the geometrical stability of the structures. The HOMO levels of the [2]catenanes are higher than those of the monocyclic molecules, and their absorption spectra exhibit a redshift consistent with the higher HOMO energy levels.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Seadat Suliddin Hasanova, Emina Agil Yolchueva, Aliyeva Qudrat Mashadi, Shabbir Muhammad, Muhammad Ashfaq, Movsumov Elman Muhammed, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Abdullah G. Al-Sehemi, Saleh S. Alarfaji
Summary: Two new Cu(II) carboxylate complexes, Cu-NTA and Cu-DNTA, were synthesized by reacting 2-nitroterephthalic acid with CuSO4 center dot 5H2O at room temperature. The synthesized complexes were characterized using elemental (CHN), FT-IR, and thermogravimetric analysis. The crystal structures of the complexes were explored through single crystal X-ray diffraction analysis, which revealed slightly distorted octahedral and square pyramidal coordination geometries for Cu-NTA and Cu-DNTA, respectively. The non-covalent interactions in the supramolecular assembly were investigated using Hirshfeld surface analysis for both complexes. Quantum chemical computations were performed to optimize the molecular geometry of Cu-NTA and to evaluate its linear and nonlinear optical properties.
Article
Chemistry, Multidisciplinary
Amsaveni Arumugam, Ramesh Shanmugam, Saravanabhavan Munusamy, Shabbir Muhammad, Hamed Algarni, Marimuthu Sekar
Summary: Two Schiff bases, 4AAPOCB and 4AAPPCB, were synthesized and grown as single crystals. The crystal structures of the compounds were determined using X-ray diffraction analysis, revealing that the compounds crystallized into an orthorhombic and a monoclinic crystal system, respectively. The compounds exhibited excellent transmittance in the visible region and showed potential for nonlinear optical applications due to their high second harmonic efficiencies and polarizability amplitudes.
Article
Chemistry, Inorganic & Nuclear
Zeesham Abbas, Adeela Naz, Sajjad Hussain, Shabbir Muhammad, H. Algarni, Ahsan Ali, Jongwan Jung
Summary: Three newly designed pyrochlore oxides (Eu2Tm2O7 with Tm = Hf, Sn, Zr) are analyzed for their magnetic, optical, and electronic properties using ab-initio calculations. The compounds are considered direct bandgap materials with a slight difference in band heights at the Gamma- and M-point. Bandgap engineering can be achieved by replacing Hf with Sn and Zr. The compounds exhibit significant magnetic moments, predominantly from Eu-atoms, and show absorption of photons in the ultraviolet (UV) region.
Article
Chemistry, Physical
Amina Rafique, Shabbir Muhammad, Javed Iqbal, Abdullah G. Al-Sehemi, Mohammad Y. Alshahrani, Khurshid Ayub, Mazhar Amjad Gilani
Summary: In this study, a hybrid computational approach was used to explore the molecular electronic structures, bioactivity, and therapeutic potential of piperidine compounds against SARS-CoV-2. The results show that the designed compounds have stable and reactive properties. Molecular docking and dynamic simulations indicate that the complexes have adequate stability and flexibility. The computed net binding free energy suggests that the designed compounds could be potential therapeutic drugs against Mpro of SARS-CoV-2.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Environmental Sciences
Muhammad Ashfaq, Akbar Ali, Nabeel K. Abbood, Sandeep Panchal, Nadia Akram, Muhammad Saeed, Ojas Prakashbhai Doshi, Faiz Ali, Shabbir Muhammad, Manal Y. Sameeh, Aas Nida Nazar
Summary: The development of visible-light-responsive catalysts for the photodegradation of organic pollutants has gained global attention. In this study, a Bi2O3-NiO heterojunction was developed as a visible-light-responsive photocatalyst for the degradation of methyl orange. The fabricated Bi2O3-NiO showed higher photocatalytic activity than Bi2O3 and NiO, and exhibited stability during recycling.
Article
Chemistry, Multidisciplinary
Aaida Shafiq, Muhammad Adnan, Riaz Hussain, Zobia Irshad, Umar Farooq, Shabbir Muhammad
Summary: We have designed a series of highly conjugated anthracene core-based compounds and theoretically investigated their application in perovskite solar cells. These compounds exhibit appropriate energy levels, efficient hole transport capacity, high stability, and high power conversion efficiency, demonstrating excellent photovoltaic and optoelectronic properties.
Article
Chemistry, Multidisciplinary
Sehrish Sarfaraz, Muhammad Yar, Ajaz Hussain, Ahmed Lakhani, Adnan Gulzar, Muhammad Ans, Umer Rashid, Masroor Hussain, Shabbir Muhammad, Imene Bayach, Nadeem S. Sheikh, Khurshid Ayub
Summary: This study investigates transition-metal-doped fullerene complexes as single-atom catalysts for the hydrogen splitting process. The results show that the Sc@C-60 catalyst has the highest catalytic efficiency and can act as a low cost, highly efficient, and noble metal-free catalyst for hydrogen dissociation.
Article
Chemistry, Multidisciplinary
Abdul Rehman Sadiq Butt, Muhammad Athar Abbasi, Aziz-ur-Rehman, Sabahat Zahra Siddiqui, Shabbir Muhammad, Hussain Raza, Syed Adnan Ali Shah, Muhammad Shahid, Abdullah G. Alsehemi, Song Ja Kim
Summary: A series of bi-heterocyclic hybrids were synthesized and characterized. These compounds exhibited superb inhibitory effects against alkaline phosphatase and showed non-competitive inhibition mechanism. They also displayed good binding energy values and mild cytotoxicity towards red blood cell membranes, making them potential nontoxic medicinal scaffolds for the treatment of alkaline phosphate-associated ailments.
Article
Chemistry, Multidisciplinary
Xue Bai, Shui-xing Wu, Ying-chen Duan, Qing-qing Pan, Feng-wei Gao, Yu-he Kan, Zhong-min Su
Summary: In this study, three new D-A-D molecules (PTZ-MPS, TPA-MPS, and PCz-MPS) were designed and investigated. It was found that PTZ-MPS has the feature of high-lying reverse intersystem crossing process, along with smaller singlet-triplet energy splitting and larger spin-orbital coupling strength.
NEW JOURNAL OF CHEMISTRY
(2022)