Nadeem S. Sheikh
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View article: Potential of pyridine nanobelt in detecting and trapping of harmful UV filters
Potential of pyridine nanobelt in detecting and trapping of harmful UV filters Open
View article: Comparative study of cavitands-based nanocapsule as a drug delivery vehicle for an anti-cancer and multiple sclerosis drug—A DFT study
Comparative study of cavitands-based nanocapsule as a drug delivery vehicle for an anti-cancer and multiple sclerosis drug—A DFT study Open
Nanoscale-assisted drug delivery systems give a platform to alter elementary properties associated with drug particles to limit their adverse effects. In this regard, deep benzimidazolone cavitand-based dimeric nanocapsule, which can act a…
View article: Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril
Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril Open
Here, the encapsulation behavior of Cucurbit[7]uril (CB[7]) is studied for six organic UV filters, i.e., benzophenone, homosalate, oxybenzone, dioxybenzone, sulisobenzone, and para aminobenzoic acid (PABA) using density functional theory (…
View article: DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug
DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug Open
Numerous issues with pharmacokinetics and water solubility of current anticancer drugs have hindered the development of chemotherapy, resulting in significant side effects and patient resistance to multiple therapies. Nanomedicine revoluti…
View article: A systematic literature review on potential of ablution greywater reuse: current insights, challenges, and future prospects
A systematic literature review on potential of ablution greywater reuse: current insights, challenges, and future prospects Open
An astounding 3.6 million mosques worldwide utilize 22.5 million $${\text{m}}^{3}$$ m 3 of water for ablution. Treating and recycling ablution greywater (AGW) conserves significant water crucial for water-scarce regions. AGW recycling is e…
View article: Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system
Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system Open
The use of nanomaterials as drug delivery systems is an area of interest for various anticancer drugs, aiming to minimize their side effects while ensuring they reach the target site effectively. In the current study, Benzotriazole capsule…
View article: Stacked dimer (C6H6F6)2 Janus based alkalides with ultraviolet transparency and remarkable NLO response
Stacked dimer (C6H6F6)2 Janus based alkalides with ultraviolet transparency and remarkable NLO response Open
The scientific community is constantly devoting efforts to investigate novel approaches for designing and producing materials possessing a large non-linear optical response. A successful idea is to design an excess electron system i.e., al…
View article: Enhanced Protection of Carbon Steel Against Acid Corrosion: Synergistic Effect of <i>s</i>‐Triazine‐Anilino‐Morpholino‐Pyrazolyl Hybrids Through Electrochemical and Computational Insights
Enhanced Protection of Carbon Steel Against Acid Corrosion: Synergistic Effect of <i>s</i>‐Triazine‐Anilino‐Morpholino‐Pyrazolyl Hybrids Through Electrochemical and Computational Insights Open
Corrosion inhibitors extend material lifespan and reduce maintenance costs by forming protective layers on metallic surfaces. Herein, two molecular hybrids: N ‐(4‐chlorophenyl)‐4‐(3,5‐dimethyl‐1 H ‐pyrazol‐1‐yl)‐6‐morpholino‐1,3,5‐triazin‐…
View article: Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes
Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes Open
Strained spiro‐heterocycles (SSHs) have gained significant attention within the medicinal chemistry community as promising sp 3 ‐rich bioisosteres for their aromatic and non‐spirocyclic counterparts. We herein report access to an unprecede…
View article: Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes
Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes Open
Strained spiro‐heterocycles (SSHs) have gained significant attention within the medicinal chemistry community as promising sp 3 ‐rich bioisosteres for their aromatic and non‐spirocyclic counterparts. We herein report access to an unprecede…
View article: Enhanced Sensitivity in Bromochlorodifluoromethane Detection: A Comparative Study of B12N12 and B12P12 Nanocages
Enhanced Sensitivity in Bromochlorodifluoromethane Detection: A Comparative Study of B12N12 and B12P12 Nanocages Open
This Density Functional Theory (DFT) study, utilizing the B3LYP-D3 functional with a 6-311 + + G (d, p) basis set, explores the efficacy of B12N12 and B12P12 nanocages for detecting Bromochlorodi…
View article: Understanding the stabilities and non-linear optical response of transition metal endo-doped B<sub>12</sub>N<sub>12</sub> and B<sub>12</sub>P<sub>12</sub> nanocages; a density functional theory investigation
Understanding the stabilities and non-linear optical response of transition metal endo-doped B<sub>12</sub>N<sub>12</sub> and B<sub>12</sub>P<sub>12</sub> nanocages; a density functional theory investigation Open
Electronic and nonlinear optical properties of endohedral 3d transition metals (TMs) doped on B 12 N 12 and B 12 P 12 nanocages (TM@X 12 Y 12 ) are studied. The spin-polarized calculations are carried out considering the four lowest possib…
View article: Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study
Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study Open
The efficacy of an Al8P8 double nanoring as a sensor for sulfur hexafluoride (SF6) decomposition gases (H2S, HF, SO2, SO2F2, and SOF2) is investigated …
View article: Experimental and Computational Anticorrosion Behaviors of Pyrazole <i>s</i>-Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions
Experimental and Computational Anticorrosion Behaviors of Pyrazole <i>s</i>-Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions Open
The corrosion inhibition of C-steel by two s-triazine/morpholino-anilino-pyrazole derivatives, namely, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-morpholino-N-phenyl-1,3,5-triazin-2-amine (1) and N-(4-bromophenyl…
View article: Bis(dimethylpyrazolyl)-aniline- <i>s</i> -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies
Bis(dimethylpyrazolyl)-aniline- <i>s</i> -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies Open
4,6-Bis(3,5-dimethyl- 1H -pyrazol-1-yl)- N -phenyl-1,3,5-triazin-2-amine ( PTA-1 ), N -(4-bromophenyl)-4,6-bis(3,5-dimethyl- 1H -pyrazol-1-yl)-1,3,5-triazin-2-amine ( PTA-2 ) and 4,6-bis(3,5-dimethyl- 1H -pyrazol-1-yl)- N -(4-methoxyphenyl…
View article: Exploring the Sensing Potential of g-C<sub>3</sub>N<sub>4</sub> versus Li/g-C<sub>3</sub>N<sub>4</sub> Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study
Exploring the Sensing Potential of g-C<sub>3</sub>N<sub>4</sub> versus Li/g-C<sub>3</sub>N<sub>4</sub> Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study Open
Ab initio calculations were performed to determine the sensing behavior of g-C3N4 and Li metal-doped g-C3N4 (Li/g-C3N4) quantum dots toward toxic compounds acetamide …
View article: Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response
Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response Open
Scientists are continuously trying to discover new approaches to develop materials with exceptional nonlinear optical responses. Compared with the single-ring Janus face compound (F6C6H6), the three-ring Ja…
View article: Decorating Mg<sub>12</sub>O<sub>12</sub> Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
Decorating Mg<sub>12</sub>O<sub>12</sub> Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction Open
In the pursuit of sustainable clean energy sources, the hydrogen evolution reaction (HER) has attained significant interest from the scientific community. Single-atom catalysts (SACs) are among the most promising candidates for future elec…
View article: Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study
Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study Open
Hydrogen is currently considered as the best alternative for traditional fuels due to its sustainable and ecofriendly nature. Additionally, hydrogen dissociation is a critical step in almost all hydrogenation reactions, which is crucial in…
View article: Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes
Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes Open
Switchable nonlinear optical (NLO) materials have widespread applications in electronics and optoelectronics. Thermo-switches generate many times higher NLO responses as compared to photo-switches. Herein, we have investigated the geometri…
View article: Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane
Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane Open
Significant efforts are continuously exerted by the scientific community to explore new strategies to design materials with high nonlinear optical responses. An effective approach is to design alkalides based on Janus molecules. Herein, we…
View article: Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides Open
The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C6O6…
View article: A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides
A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides Open
A new series of alkaline earthides based on Cryptand [2.2.2] (C222) containing nine complexes is designed by carefully placing alkali metals and alkaline earth metals inside and outside the C222 complexant, respectively i.e., M1(C22…
View article: Removal of Malachite Green Using Hydrochar from PALM Leaves
Removal of Malachite Green Using Hydrochar from PALM Leaves Open
Biochar was prepared by the hydrothermal carbonization (HTC) of palm leaves, characterized, and utilized as an adsorbent for Malachite Green dye (MG). The Higher Heating Value (HHV) of biochar depends on the carbonization temperature and h…
View article: Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes
Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes Open
Quantum calculations were used to study UV-vis absorption properties and nonlinear optical characteristics of a variety of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches. The absorption properties are substantially …
View article: Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation Open
The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficie…
View article: Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials
Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials Open
Electronic and nonlinear optical properties of endohedral metallofullerenes are presented. The endohedral metallofullerenes contain transition metal encapsulated in inorganic fullerenes X12Y12 (X = B, Al & Y = N, P). The endohedral metallo…
View article: Transition Metal-Doped C<sub>20</sub> Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction
Transition Metal-Doped C<sub>20</sub> Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction Open
Hydrogen dissociation is a key step in almost all hydrogenation reactions; therefore, an efficient and cost-effective catalyst with a favorable band structure for this step is highly desirable. In the current work, transition metal-based C…
View article: Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts
Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts Open
Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals sup…
View article: Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study Open
Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to…