A5026212687- Nonlinear Optical Materials Research
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Synthesis and biological activity
- Metal complexes synthesis and properties
- Organic Electronics and Photovoltaics
- Crystal structures of chemical compounds
- Computational Drug Discovery Methods
- Advanced Photocatalysis Techniques
- Nonlinear Optical Materials Studies
- Synthesis and Properties of Aromatic Compounds
- Chalcogenide Semiconductor Thin Films
- Porphyrin and Phthalocyanine Chemistry
- Crystallography and molecular interactions
- Conducting polymers and applications
- Photochemistry and Electron Transfer Studies
- Fullerene Chemistry and Applications
- Perovskite Materials and Applications
- Chemical synthesis and pharmacological studies
- Synthesis and Characterization of Heterocyclic Compounds
- Heusler alloys: electronic and magnetic properties
- Boron and Carbon Nanomaterials Research
- Quantum Dots Synthesis And Properties
- MXene and MAX Phase Materials
- Molecular Junctions and Nanostructures
King Khalid University
2016-2025
Bahauddin Zakariya University
2024-2025
King Faisal Specialist Hospital & Research Centre
2022-2025
Ministry of Industry and Information Technology
2024
Beijing Institute of Technology
2024
Shaqra University
2022-2024
Khyber Medical University
2024
Prince Mohammed bin Abdulaziz Hospital
2024
King Abdulaziz Medical City
2024
National University of Medical Sciences
2022
An innovative type of lithium decahydroborate (Li@B10H14) complex with a basketlike complexant decaborane (B10H14) has been designed using quantum mechanical methods. As Li atom binds in handle fashion to terminal electrophilic boron atoms the basket, its NBO charge q (Li) is found be 0.876, close +1. This shows that ionized form cation and an anion at open end B10H14. The most fascinating feature this doping loosely bound valence electron, which pulled into cavity B10H14 basket become...
Five new molecules (<bold>M1–M5</bold>) were designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) well-known synthesized dye JY05, and their optoelectronic properties are evaluated to be used as donor in organic solar cells.
We are considering a new COVID-19 model with an optimal control analysis when vaccination is present. Firstly, we formulate the vaccine-free and present associated mathematical results involved. Stability for R0<1 shown. In addition, frame class. look at details of vaccine model. Additionally, setting controls to minimize infection spread control. consider four different controls, such as prevention, control, rapid screening people in exposed category, who identified infected without...
Nonlinear optical (NLO) materials are the smartest of era, and have ability to generate new electromagnetic fields with changed frequencies, phases, other physical properties. Recently, many cutting edge research reports been focused on NLO especially those which composed sp2 hybridized carbon nanostructures. As nanostructures abundant π-electrons significant delocalization, these potential candidates for modern materials. Generally, can be divided into zero-dimensional fullerenes,...
Abstract Three dimensional (3D) acceptor‐donor‐acceptor (A−D‐A) type small molecules ( M1 , M2 M3 and M4) are theoretically investigated for optoelectronic properties. The designed contain spirobifluorene as core unit linked with end capped acceptors through four thieno‐[3,2‐b]Thiophene (TT) units. (3‐methyl‐2‐thioxothiazolidin‐4‐one) ), 2‐(2‐ethylidene‐5,6‐difluoro‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile 2‐(3‐ethyl‐4‐oxothiazolidin‐2‐ylidine)malononitrile )...
We report a novel type of organic–inorganic hybrid material with rare two-dimensional nonlinear optical (NLO) properties. The density functional theory (DFT) calculations combined the finite-field (FF) method show that designed molecules (6,9 organo-derivatives B10H14) could carry characteristic NLO properties both organic and inorganic materials. Interestingly, due to their unique V-shaped structures, they have large off-diagonal first hyperpolarizability tensors or anisotropy, which is an...
Excess electron compounds have been proposed to be novel candidates of high-performance nonlinear optical (NLO) materials because their large static first hyperpolarizabilities (β0). To enhance the stability an unstable excess compound (LiCN⋯Li) with extremely β0 value (310196 a.u.), we designed a boron nitride nanotube (BNNT) as protective shield molecule encapsulate it (in theory). The LiCN⋯Li was enhanced: vertical ionization potentials (VIP) increased after encapsulating. Therefore, by...
Switching on an external electric field (F) along the electron correlation direction produces a giant enhancement of second hyperpolarizability γ in polyaromatic diradicaloid having intermediate diradical character. This has been evidenced by carrying out spin-unrestricted density functional theory calculations with LC-UBLYP long-range corrected exchange-correlation for s-indaceno[1,2,3-cd;5,6,7-c′d′]diphenalene (IDPL) compound comparison to closed-shell analogue similar size composed two...
The calculated UV-visible optical spectra at different levels of theory.
A novel Schiff base compound named as phenylmethanaminium (E)-4-((benzylimino)methyl)benzoate C7H10N+. C15H12NO2– (A) is synthesized by the chemical reaction of benzylamine and 4-carboxybenzaldehyde in ethanol, structure titled verified using single-crystal X-ray diffraction technique. Structural investigation inferred that crystal packing mainly stabilized N–H···O comparatively weak C–H···O bonding between cation anion further C–H···π C–O···π interactions. Hirshfeld surface analysis...
In the present investigation, for first time, we have performed a thorough study about different functionals and basis sets linear nonlinear optical (NLO) properties of para-nitroaniline ([Formula: see text]-NA), which is considered as proto-type NLO molecule, among organic materials. There dire need such data base [Formula: text]-NA because many investigators are using values comparative analysis. A range including HF, BLYP, PW91, PBE, B3LYP, M06, M06-2X, PBE0, BHandHLYP, CAM-B3LYP,...
This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility perovskite (PSCs). MPAM1–MPAM6 have been designed substitution thiophene-bridged end-capped acceptors both side terminals reference (MPAR). MPAM7–MPAM12 are tailored adopting same tactic one...
In the current research work, unsymmetrical acyl thiourea derivatives, 4-((3-benzoylthioureido)methyl)cyclohexane-1-carboxylic acid (BTCC) and methyl 2-(3-benzoylthioureido)benzoate (MBTB), have been synthesized efficiently. The structures of these crystalline thioureas were unambiguously confirmed by single-crystal diffractional analysis. crystallographic investigation showed that molecular configuration both compounds is stabilized intramolecular N-H···O bonding. crystal packing BTCC...
In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants i.e., O3, NO, SO2, SO3, and CO2. The deep understanding of analytes@CTF-0 complexation acquired by interaction energy, NCI, QTAIM, SAPT0, EDD, NBO FMO analyses. outcome energy analyses clearly indicates that all analytes are physiosorbed onto CTF-0 surface. NCI QTAIM analysis were employed to understand nature non-covalent interactions. Furthermore, SAPT0...
In the present work, five novel non-fullerene acceptor molecules are represented to explore significance of organic solar cells (OSCs). The electro-optical properties designed A–D–A-type rely on central core donor moiety associated with different halogen families such as fluorine, chlorine, and bromine atoms acyl, nitrile, nitro groups moieties. Among these, M1 exhibits maximum absorption (λmax) at 728 nm in a chloroform solvent has nitrile terminal acceptor, which is responsible for red...