Find Research outputs

2025

Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study

Hamed Mashhadzadeh, A., Zarghami Dehaghani, M., Vafa, N., Firoozabadi, B., Golman, B., Spitas, C. & Kostas, K. V., Jan 2025, In: Journal of Molecular Graphics and Modelling. 134, 108905.

Research output: Journal Publication › Article › peer-review

Doped magnetic nanoparticles: From synthesis to applied technological frontiers

Haq, F. U., Batool, A., Niazi, S., Khan, I. M., Raza, A., Ali, K., Yang, J. & Wang, Z., Mar 2025, In: Colloids and Surfaces B: Biointerfaces. 247, 114410.

Research output: Journal Publication › Review article › peer-review

2 Citations (Scopus)

Recent advancements in mechanical properties of graphene-enhanced polymer nanocomposites: Progress, challenges, and pathways forward

Hamed Mashhadzadeh, A., Hamed Mashhadzadeh, A., Golman, B., Spitas, C., Faroughi, S. A. & Kostas, K. V., Mar 2025, In: Journal of Molecular Graphics and Modelling. 135, 108908.

Research output: Journal Publication › Short survey › peer-review

Recent advances in Fe-based metal-organic frameworks: Structural features, synthetic strategies and applications

Mosupi, K., Masukume, M., Weng, G., Musyoka, N. M. & Langmi, H. W., 15 Apr 2025, In: Coordination Chemistry Reviews. 529, 216467.

Research output: Journal Publication › Review article › peer-review

Open Access

2024

A critical review of facets and defects in different MnO₂ crystalline phases and controlled synthesis – Its properties and applications in the energy field

Wang, F., Zheng, Y., Chen, Q., Yan, Z., Lan, D., Lester, E. & Wu, T., 1 Feb 2024, In: Coordination Chemistry Reviews. 500, 215537.

Research output: Journal Publication › Review article › peer-review

Open Access

27 Citations (Scopus)

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins

Rogers, D. M., Do, H. & Hirst, J. D., 1 Aug 2024, In: Journal of Physical Chemistry B. 128, 30, p. 7350-7361 12 p.

Research output: Journal Publication › Article › peer-review

Open Access

Carrier-phase direct numerical simulation and flamelet modeling of alkali metal emissions from pulverized biomass flames

Shamooni, A., Wen, X., Debiagi, P., Stagni, A., Gärtner, J. W., Zirwes, T., Stein, O. T., Hasse, C. & Kronenburg, A., Jan 2024, In: Proceedings of the Combustion Institute. 40, 1-4, 105309.

Research output: Journal Publication › Article › peer-review

Open Access

Cellulose pyrolysis kinetic model: Detailed description of volatile species

Debiagi, P., Piazza, V., Papagni, M., Beretta, A., Frassoldati, A. & Faravelli, T., Jan 2024, In: Proceedings of the Combustion Institute. 40, 1-4, 105651.

Research output: Journal Publication › Article › peer-review

Open Access

1 Citation (Scopus)

Covalent modification of γ-cyclodextrin with geraniol: An antibacterial agent with good thermal stability, solubility and biocompatibility

Ding, X., Luo, X., Khan, I. M., Yue, L., Zhang, Y. & Wang, Z., May 2024, In: Colloids and Surfaces B: Biointerfaces. 237, 113841.

Research output: Journal Publication › Article › peer-review

3 Citations (Scopus)

Development of a novel pH-Responsive PVA/GO-Glu/TiO₂ nanocomposite hydrogel for efficient degradation of organic pollutants

Faizan, M., Qayyum, M. A., Javed, M., Fatima, M., Bahadur, A., Iqbal, S., Mahmood, S., Alsalhi, S. A., Althobiti, R. A., Alzahrani, E. & Farouk, A. E. A., Apr 2024, In: Optical Materials. 150, 115337.

Research output: Journal Publication › Article › peer-review

6 Citations (Scopus)

Dynamic Intermediate-Temperature CO₂ Adsorption Performance of K₂CO₃-Promoted Layered Double Hydroxide-Derived Adsorbents

Li, R., Hu, X., Huang, L., Musyoka, N. M., Xue, T. & Wang, Q., Mar 2024, In: Molecules. 29, 6, 1192.

Research output: Journal Publication › Article › peer-review

Open Access

2 Citations (Scopus)

Exploring the effect of molecular size and framework functionalisation on transport in metal-organic frameworks using pulsed-field gradient nuclear magnetic resonance

Zainal, S., Alsudani, A., Adams, R. W., Nilsson, M., Fan, X. & D’Agostino, C., 31 May 2024, In: Physical Chemistry Chemical Physics. 26, 26, p. 18276-18284 9 p.

Research output: Journal Publication › Article › peer-review

Open Access

Fe-doped CdS with sulfonated g-C₃N₄ in a heterojunction designed for improved biomedical and photocatalytic potentials

Iftikhar, A., Javed, M., Mansoor, S., Mahmood, S., Iqbal, S., Aslam, M., Jazaa, Y., Alshalwi, M., Lateef, M., Habib, F., Habibullah, K. & Bahadur, A., Apr 2024, In: Inorganic Chemistry Communication. 162, 112205.

Research output: Journal Publication › Article › peer-review

6 Citations (Scopus)

Graph Neural Network-Based Molecular Property Prediction with Patch Aggregation

See, T. J., Zhang, D., Boley, M. & Chalmers, D. K., 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation.

Research output: Journal Publication › Article › peer-review

Highly Chemoselective Synthesis of α, α-Dideuterio Amines by the Reductive Deuteration of Thioamides Using Mild SmI₂-D₂O

Li, H., Wang, K., Zhao, W., Li, X., Fu, Y., Do, H., An, J. & Hu, Z., 2024, (Accepted/In press) In: Organic Letters.

Research output: Journal Publication › Article › peer-review

Highly operative removal of amoxicillin (AMX) from aqueous solution by MnFe₂O₄ nanoparticles and carboxy methyl cellulose (CMC) composite

Riaz, T., Tahira, F., Mansoor, S., Shahid, S., Javed, M., Shahzadi, T., Zidan, A., Seçkin Çardaklı, İ., Zaib, M., Bahadur, A., Iqbal, S., Mahmood, S., Alzahrani, E. & Farouk, A. E. A., 15 Nov 2024, In: Polyhedron. 263, 117195.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Highly selective and stable electrochemical reduction of nitrate to ammonia using VO_2-x/CuF catalyst with oxygen vacancies

Mahmood, S., Bilal, A., Ammar, M., Khan, S., Afshan, N., Alduhaish, O., Hassan, N., Ashraf, G. A., Bahadur, A., Fow, K. L. & Iqbal, S., 15 Jul 2024, In: Journal of Power Sources. 608, 234644.

Research output: Journal Publication › Article › peer-review

6 Citations (Scopus)

Highly synergistic antibacterial activity of copper (II)-based nano metal–organic framework

Rauf, A., Ahmad Khawaja, A., Javed, M., Mahmood, S., Iqbal, S., Nadeem, S., Jahangir, M., Ahmad, M., Bahadur, A. & Alshalwi, M., Jan 2024, In: Inorganic Chemistry Communication. 159, 111802.

Research output: Journal Publication › Article › peer-review

Open Access

12 Citations (Scopus)

High-strength montmorillonite polyurethane nanocomposites with exfoliated montmorillonite: Preparation and characterization

Zahra, M., Javed, M., Iqbal, S., Mahmood, S., Sarfraz, S., Yasin, M., Bahadur, A., Jazaa, Y. & Alshalwi, M., Apr 2024, In: Inorganic Chemistry Communication. 162, 112262.

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

Hydroisomerization catalysts with enhanced metal charge density prepared by a novel low temperature loading method

Zhao, Y., Tan, Y., Han, S., Lai, N. Y. G., Feng, B., Wong, K. H., Du, Y. & Li, J., 15 Apr 2024, In: Molecular Catalysis. 559, 114108.

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

Incorporation of Silane-Modified Halloysite into hydrogels for Cefaclor drug Release: Potential for wound healing application

Faizan, M., Javed, M., Fatima, M., Bahadur, A., Iqbal, S., Mahmood, S., Dera, A. A., Awwad, N. S. & Ibrahium, H. A., May 2024, In: Inorganic Chemistry Communication. 163, 112351.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Innovative S-Scheme heterojunctions: Boosting methylene blue degradation and antimicrobial efficacy with Ni–CoS@S-g-C₃N₄

Rauf, S., Mahmood, S., Javed, M., Mansoor, S., Umar, M., Shahid, S., Mansoor, S., Zidan, A., Nawaz, R., Iqbal, S., Farouk, A. E. A., Aloufi, S., Abdelmigid, H. M. & Akhter, T., Nov 2024, In: Optical Materials. 157, 116335.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Insights into the Effect of Crystal Facets and Sulfur Defects on the Product Selectivity of Various CdS Configurations for CO₂ Photoreduction: A DFT Study

Liu, S., Meng, Y., Zhong, Y., Wang, L., Xue, D., Tong, L., Zhang, H., Wu, T., Yu, G. & Xiao, H., Oct 2024, In: Catalysts. 14, 10, 688.

Research output: Journal Publication › Article › peer-review

Open Access

Intermolecular O-O Bond Formation between High-Valent Ru-oxo Species

Liu, T., Zhan, S., Zhang, B., Wang, L., Shen, N., Ahlquist, M. S. G., Fan, X. & Sun, L., 2 Sept 2024, In: Inorganic Chemistry. 63, 35, p. 16161-16166 6 p.

Research output: Journal Publication › Article › peer-review

Open Access

1 Citation (Scopus)

Kinetic aspects of salinity stability of layer-by-layer polyelectrolyte nanofiltration membranes: Impact of soaking time, types of ions and crosslinking

Chen, J., He, R., Chen, H., Hu, B., Tokay, B., Zhang, Y. B. & He, T., 14 Jul 2024, In: Journal of Membrane Science. 709, 123087.

Research output: Journal Publication › Article › peer-review

Open Access

2 Citations (Scopus)

Molten Salt Synthesis of Ti₃C₂/Cu Cocatalyst for Enhanced TiO₂ Photocatalytic CO₂ Reduction

Xu, W., Peng, Y., Hu, D., Razanau, I., Gu, D. & Xiao, W., 19 Jun 2024, In: ChemCatChem. 16, 20, e202400873.

Research output: Journal Publication › Article › peer-review

Palladium-Catalyzed Decarbonylative Michaelis-Arbuzov Reaction of Carboxylic Acids and Triaryl Phosphites

Xu, Z., Cen, M., Chen, Z., Yao, L., Li, C., Tang, B., Liu, L., Huang, T., Chen, T. & Han, L. B., 23 Aug 2024, In: Organic Letters. 26, 33, p. 7004-7009 6 p.

Research output: Journal Publication › Article › peer-review

Phytochemical analyses and bioactivities of various solvents extracts of Onychium japonicum (Thunb.) Kunze and its greenly synthesized silver nanoparticles

Shah, S. A., Gul, A., Shah, G. M., Shah, M., Iqbal, S. & Mahmood, S., Sept 2024, In: Inorganic Chemistry Communication. 167, 112782.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Polydopamine-immobilized yeast cells for portable electrochemical biosensors applied in environmental copper sensing

Benjamin Ocheja, O., Wahid, E., Honorio Franco, J., Trotta, M., Guaragnella, C., Marsili, E., Guaragnella, N. & Grattieri, M., Jun 2024, In: Bioelectrochemistry. 157, 108658.

Research output: Journal Publication › Article › peer-review

Open Access

2 Citations (Scopus)

Preparation of carbon nanoparticles constructed from seed Oils, physical characterizations and antifungal performance

Nadeem, S., Rasool, M., Javed, M., Iqbal, S., Mahmood, S., Allah Ditta, N., Mohyuddin, A., Bahadur, A. & Alshalwi, M., Jan 2024, In: Inorganic Chemistry Communication. 159, 111774.

Research output: Journal Publication › Article › peer-review

Open Access

1 Citation (Scopus)

Rapid discovery of agents for improved chemical agglomeration of fine particles in coal-fired flue gas – A molecular dynamics simulation-based approach and its validation

Yang, G., Cui, L., Wei, S. & Wu, T., 5 Feb 2024, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 682, 132780.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Softness-rigidness controlled polyaniline nanofiber-structured hydrogels for flexible supercapacitors

Zou, Y., Liu, C., Chen, L., Wang, S., Xie, K., Liu, G., Iqbal, S., Qiang, N., Wang, C. & Peng, Z., 1 Dec 2024, In: Journal of Power Sources. 622, 235355.

Research output: Journal Publication › Article › peer-review

4 Citations (Scopus)

Sunlight-active, S-g-C₃N₄ boosts Ni-doped ZnFe₂O₄ photocatalysts for efficient organic pollutants degradation

Gorsi, A. T., Mansoor, S., Javed, M., Sohail, M. T., Bahadur, A., Iqbal, S., Mahmood, S., Alshalwi, M., Qamar, M. A. & Qayyum, M. A., Apr 2024, In: Optical Materials. 150, 115181.

Research output: Journal Publication › Article › peer-review

9 Citations (Scopus)

Sunlight responsive Fe₃O₄ embedded GO sponge wrapped by PANI for photocatalytic abatement of rhodamine B dye

Asghar Jamal, M., Iqbal, S., Mahmood, S., Chohdry, S., Zidan, A., Tariq Qamar, M., Saeed, M., Asghar, H. & Alotaibi, K. M., 1 Jun 2024, In: Polyhedron. 255, 117137.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Synthesis, characterization, and studies of the interfacial and anticorrosion properties of a ternary cationic ionic liquid on carbon steel in a molar concentration of hydrochloric acid: Experimental and computational insights

Öztürk, S., Gerengi, H., Solomon, M. M., Gece, G., Yıldırım, A. & Olasunkanmi, L. O., 20 Jan 2024, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 681, 132720.

Research output: Journal Publication › Article › peer-review

11 Citations (Scopus)

Tailoring poly(2-ethyl-2-oxazoline) towards effective mitigation of chloride-induced dissolution of S235JR steel: The synergistic contributions of potassium iodide and myristyl trimethylammonium bromide

Solomon, M. M., Umoren, S. A., Gilda Ritacca, A., Ritacco, I., Hu, D. & Guo, L., 15 Feb 2024, In: Journal of Molecular Liquids. 396, 123935.

Research output: Journal Publication › Article › peer-review

22 Citations (Scopus)

Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation

Farzadian, O., Yousefi, F., Shafiee, M., Khoeini, F., Spitas, C. & Kostas, K. V., Jun 2024, In: Journal of Molecular Graphics and Modelling. 129, 108763.

Research output: Journal Publication › Article › peer-review

3 Citations (Scopus)

Towards superior biopolymer gels by enabling interpenetrating network structures: A review on types, applications, and gelation strategies

Hou, X., Lin, L., Li, K., Jiang, F., Qiao, D., Zhang, B. & Xie, F., Mar 2024, In: Advances in Colloid and Interface Science. 325, 103113.

Research output: Journal Publication › Review article › peer-review

Open Access

28 Citations (Scopus)

Transient In situ DRIFTS Investigation of CO₂ Hydrogenation to Methanol over Unsupported CuGa Catalysts

Zhang, S., Shao, Y., Chen, H. & Fan, X., 26 Aug 2024, In: ChemCatChem. 16, 16, e202400539.

Research output: Journal Publication › Article › peer-review

Open Access

2 Citations (Scopus)

Turbulence-assisted shear controllable synthesis of silicon oxide micro/nano particles using a counter axial-swirling impinging jet flow reactor

Lu, J., Guo, Y., Dong, B., Yang, X. & Li, J., 5 Aug 2024, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 694, 134097.

Research output: Journal Publication › Article › peer-review

Open Access

2 Citations (Scopus)

2023

A bismuth-based (III) hybrid perovskite as a highly air-stable, potential absorber with photoconductive response

Khan, A., Wen, H., Iqbal, S., Rehman, M. U., Shah, M., Raheel, M., Khan, F. A., Khan, R., Althobiti, R. A., Alzahrani, E., Farouk, A. E. A., Al-Fawzan, F. F. & Elkaeed, E. B., Sept 2023, In: Optical Materials. 143, 114228.

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

Adhesive and Flame-Retardant Properties of Starch/Ca²⁺ Gels with Different Amylose Contents

Liu, P., Ling, J., Mao, T., Liu, F., Zhou, W., Zhang, G. & Xie, F., Jun 2023, In: Molecules. 28, 11, 4543.

Research output: Journal Publication › Article › peer-review

Open Access

14 Citations (Scopus)

A facile approach for the bio-fabrication of monometallic manganese oxide nano-catalyst for enhanced photocatalytic degradation of dyes and drug

Afzal, S., Shahid, S., Mansoor, S., Javed, M., Mahmood, S., Iqbal, S., Bahadur, A., Awwad, N. S. & Ibrahium, H. A., Dec 2023, In: Inorganic Chemistry Communication. 158, 111715.

Research output: Journal Publication › Article › peer-review

10 Citations (Scopus)

Biodiversity, Biochemical Profiling, and Pharmaco-Commercial Applications of Withania somnifera: A Review

Gaurav, H., Yadav, D., Maurya, A., Yadav, H., Yadav, R., Shukla, A. C., Sharma, M., Gupta, V. K. & Palazon, J., Feb 2023, In: Molecules. 28, 3, 1208.

Research output: Journal Publication › Review article › peer-review

Open Access

31 Citations (Scopus)

Carbon nanotubes modified reticulated vitreous carbon materials enhancing extracellular electron transfer of Shewanella loihica PV-4

Wang, H., Feng, L., Duan, Z., Marsili, E. & Zhang, X., 5 Nov 2023, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 676, 132126.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Deactivation of Cu SCR catalysts based on small-pore SSZ-13 zeolites: A review

Wang, B., Zhang, Y. & Fan, X., Jun 2023, In: Chemical Physics Impact. 6, 100207.

Research output: Journal Publication › Article › peer-review

Open Access

10 Citations (Scopus)

Degradation of flat-tube solid oxide electrolytic stack for co-electrolysis of H₂O and CO₂ under pulsed current

Wu, A., Han, B., Yao, Y., Zhang, Y., Tang, Y., Hanson, S., Wang, J., Guan, W. & Singhal, S. C., 1 Oct 2023, In: Journal of Power Sources. 580, 233372.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Designing of Te-doped ZnO and S-g-C₃N₄ /Te-ZnO nano-composites as excellent photocatalytic and antimicrobial agents

Umar, M., Ajaz, H., Javed, M., Mansoor, S., Iqbal, S., Alhujaily, A., Bahadur, A., Althobiti, R. A., Alzahrani, E., Farouk, A. E. A., Al-Fawzan, F. F. & Elkaeed, E. B., 15 Nov 2023, In: Polyhedron. 245, 116664.

Research output: Journal Publication › Article › peer-review

17 Citations (Scopus)

Development of an Improved Kinetic Model for CO₂ Hydrogenation to Methanol

Mbatha, S., Thomas, S., Parkhomenko, K., Roger, A. C., Louis, B., Cui, X., Everson, R., Langmi, H., Musyoka, N. & Ren, J., Oct 2023, In: Catalysts. 13, 10, 1349.

Research output: Journal Publication › Article › peer-review

Open Access

3 Citations (Scopus)

Dynamic Disorder Drives Exciton Dynamics in Diketopyrrolopyrrole-Thiophene-Containing Molecular Crystals

Jiang, L., Hirst, J. D. & Do, H., 23 Mar 2023, In: Journal of Physical Chemistry C. 127, 11, p. 5519-5532 14 p.

Research output: Journal Publication › Article › peer-review

Open Access

3 Citations (Scopus)

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