Find Research outputs

2020

Can small polyaromatics describe their larger counterparts for local reactions? A computational study on the H-abstraction reaction by an H-atom from polyaromatics

Yonder, Ö., Schmitz, G., Hättig, C., Schmid, R., Debiagi, P. A., Hasse, C., Locaspi, A. & Faravelli, T., 19 Nov 2020, In: Journal of Physical Chemistry A. 124, 46, p. 9626-9637 12 p.

Research output: Journal Publication › Article › peer-review

13 Citations (Scopus)

CoSe as non-noble-metal cocatalyst integrated with heterojunction photosensitizer for inexpensive H₂ production under visible light

Irfan, R. M., Tahir, M. H., Maqsood, M., Lin, Y., Bashir, T., Iqbal, S., Zhao, J., Gao, L. & Haroon, M., Oct 2020, In: Journal of Catalysis. 390, p. 196-205 10 p.

Research output: Journal Publication › Article › peer-review

55 Citations (Scopus)

Drug nanodelivery systems based on natural polysaccharides against different diseases

Rehman, A., Jafari, S. M., Tong, Q., Riaz, T., Assadpour, E., Aadil, R. M., Niazi, S., Khan, I. M., Shehzad, Q., Ali, A. & Khan, S., Oct 2020, In: Advances in Colloid and Interface Science. 284, 102251.

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

100 Citations (Scopus)

Effect of temperature and reaction time on the morphology of L-cysteine surface capped chalcocite (Cu₂S) snowflakes dendrites nanoleaves and photodegradation study of methyl orange dye under visible light

Iqbal, S., Bahadur, A., Anwer, S., Ali, S., Irfan, R. M., Li, H., Shoaib, M., Raheel, M., Anjum, T. A. & Zulqarnain, M., 20 Sept 2020, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 601, 124984.

Research output: Journal Publication › Article › peer-review

55 Citations (Scopus)

Electrical-Pulse-Induced Mixture and Separation in Surface Supramolecular Hybrids: STM Experiments and Theoretical Approaches

Chan, Y., Khan, S. B., Mahmood, A., Saleemi, A. S., Lian, Z., Ren, Y., Zeng, X. & Lee, S. L., 9 Jan 2020, In: Journal of Physical Chemistry C. 124, 1, p. 815-821 7 p.

Research output: Journal Publication › Article › peer-review

10 Citations (Scopus)

Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

Szepieniec, M. S. & Greer, J. C., 7 Nov 2020, In: Journal of Chemical Physics. 153, 17, 174104.

Research output: Journal Publication › Article › peer-review

Open Access

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2 Citations (Scopus)

65 Downloads (Pure)

Erratum: Hole Transfer Originating from Weakly Bound Exciton Dissociation in Acceptor-Donor-Acceptor Nonfullerene Organic Solar Cells (The Journal of Physical Chemistry Letters (2019) 10 (227100?227106) DOI: 10.1021/acs.jpclett.9b02837)

Niu, M. S., Wang, K. W., Yang, X. Y., Bi, P. Q., Zhang, K. N., Feng, X. J., Chen, F., Qin, W., Xia, J. L. & Hao, X. T., 6 Feb 2020, In: Journal of Physical Chemistry Letters. 11, 3, p. 831 1 p.

Research output: Journal Publication › Comment/debate

1 Citation (Scopus)

Fabrication of surfactant-polyelectrolyte complex using valvejet 3D printing-aided colloidal self assembly

Vadodaria, S. S., He, Y., Mills, T. & Wildman, R., 5 Sept 2020, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 600, 124914.

Research output: Journal Publication › Article › peer-review

Open Access

8 Citations (Scopus)

Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene

Jiang, L., Rogers, D. M., Hirst, J. D. & Do, H., 11 Aug 2020, In: Journal of Chemical Theory and Computation. 16, 8, p. 5150-5162 13 p.

Research output: Journal Publication › Article › peer-review

Open Access

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10 Citations (Scopus)

49 Downloads (Pure)

Influence of molecular design on radical spin multiplicity: Characterisation of BODIPY dyad and triad radical anions

Mangham, B., Hanson-Heine, M. W. D., Davies, E. S., Wriglesworth, A., George, M. W., Lewis, W., Kays, D. L., McMaster, J., Besley, N. A. & Champness, N. R., 28 Feb 2020, In: Physical Chemistry Chemical Physics. 22, 8, p. 4429-4438 10 p.

Research output: Journal Publication › Article › peer-review

Open Access

3 Citations (Scopus)

Interaction of the maturation protein of the bacteriophage MS2 and the sex pilus of the Escherichia coli F plasmid

Spankie, T. J., Haywood, A. L., Dottorini, T., Barrow, P. A. & Hirst, J. D., Dec 2020, In: Journal of Molecular Graphics and Modelling. 101, 107723.

Research output: Journal Publication › Article › peer-review

Open Access

3 Citations (Scopus)

Low-temperature formaldehyde oxidation over manganese oxide catalysts: Potassium mediated lattice oxygen mobility

Yusuf, A., Sun, Y., Snape, C., He, J., Wang, C., Ren, Y. & Jia, H., Dec 2020, In: Molecular Catalysis. 497, 111204.

Research output: Journal Publication › Article › peer-review

38 Citations (Scopus)

Opposite Effects of Co and Cu Dopants on the Catalytic Activities of Birnessite MnO₂Catalyst for Low-Temperature Formaldehyde Oxidation

Yusuf, A., Sun, Y., Ren, Y., Snape, C., Wang, C., Jia, H. & He, J., 3 Dec 2020, In: Journal of Physical Chemistry C. 124, 48, p. 26320-26331 12 p.

Research output: Journal Publication › Article › peer-review

Open Access

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25 Citations (Scopus)

152 Downloads (Pure)

Porous metal-organic polyhedra: Morphology, porosity, and guest binding

Argent, S. P., Da Silva, I., Greenaway, A., Savage, M., Humby, J., Davies, A. J., Nowell, H., Lewis, W., Manuel, P., Tang, C. C., Blake, A. J., George, M. W., Markevich, A. V., Besley, E., Yang, S., Champness, N. R. & Schröder, M., 2 Nov 2020, In: Inorganic Chemistry. 59, 21, p. 15646-15658 13 p.

Research output: Journal Publication › Article › peer-review

Open Access

19 Citations (Scopus)

PtNi bimetallic structure supported on UiO-67 metal-organic framework (MOF) during CO oxidation

Vakili, R., Slater, T. J. A., Hardacre, C., Walton, A. S. & Fan, X., Nov 2020, In: Journal of Catalysis. 391, p. 522-529 8 p.

Research output: Journal Publication › Article › peer-review

Open Access

12 Citations (Scopus)

Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry

Lee, D. S., Sharabi, M., Jefferson-Loveday, R., Pickering, S. J., Poliakoff, M. & George, M. W., 21 Feb 2020, In: Organic Process Research and Development. 24, 2, p. 201-206 6 p.

Research output: Journal Publication › Article › peer-review

Open Access

53 Citations (Scopus)

Spinel-type Na₂MoO₄ and Na₂WO₄ as promising optoelectronic materials: First-principle DFT calculations

Abbas, S. A., Mahmood, I., Sajjad, M., Noor, N. A., Mahmood, Q., Naeem, M. A., Mahmood, A. & Ramay, S. M., 1 Oct 2020, In: Chemical Physics. 538, 110902.

Research output: Journal Publication › Article › peer-review

25 Citations (Scopus)

Streptomyces sp. Strain MUSC 125 from Mangrove Soil in Malaysia with Anti-MRSA, Anti-Biofilm and Antioxidant Activities

Kemung, H. M., Tan, L. T. H., Chan, K. G., Ser, H. L., Law, J. W. F., Lee, L. H. & Goh, B. H., Aug 2020, In: Molecules. 25, 15, 3545.

Research output: Journal Publication › Article › peer-review

Open Access

43 Citations (Scopus)

The role of graphene oxide on the hydration process and chemical shrinkage of cement composites

Xu, Y., Li, B., Zeng, J., Jin, R., Chen, W. & Zhu, D., 2020, In: Ceramics - Silikaty. 64, 3, p. 310-319 10 p.

Research output: Journal Publication › Article › peer-review

Open Access

6 Citations (Scopus)

2019

A review of the enhancement of bio-hydrogen generation by chemicals addition

Sun, Y., He, J., Yang, G., Sun, G. & Sage, V., Apr 2019, In: Catalysts. 9, 4, 353.

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

Open Access

89 Citations (Scopus)

A scaled CIS(D) based method for the calculation of valence and core electron ionization energies

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., 21 Jul 2019, In: Journal of Chemical Physics. 151, 3, 034104.

Research output: Journal Publication › Article › peer-review

Open Access

13 Citations (Scopus)

Biosynthesis of Providencin: Understanding Photochemical Cyclobutane Formation with Density Functional Theory

Tang, B. & Paton, R. S., 1 Mar 2019, In: Organic Letters. 21, 5, p. 1243-1247 5 p.

Research output: Journal Publication › Article › peer-review

Open Access

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16 Citations (Scopus)

59 Downloads (Pure)

Cellulose-starch hybrid films plasticized by aqueous ZnCl ₂ solution

Shang, X., Jiang, H., Wang, Q., Liu, P. & Xie, F., 1 Feb 2019, In: International Journal of Molecular Sciences. 20, 3, 474.

Research output: Journal Publication › Article › peer-review

Open Access

21 Citations (Scopus)

Computational and theoretical approaches for mechanistic understanding: General discussion

Bauer, M., Cadge, J., Davies, D., Durand, D. J., Eisenstein, O., Ess, D., Fey, N., Gallarati, S., George, M., Hamilton, A., Harvey, J., Hintermair, U., Hulme, A. N., Ishii, Y., Jensen, V. R., Lloyd-Jones, G., Love, J., Lynam, J., MacGregor, S. & Marder, T. B. & 10 others, Meijer, E. J., Morgan, P., Morris, R. H., Mwansa, J., Odom, A., Perutz, R., Reiher, M., Schafer, L., Slattery, J. & Young, T., 2 Sept 2019, In: Faraday Discussions. 220, p. 464-488 25 p.

Research output: Journal Publication › Comment/debate

Open Access

3 Citations (Scopus)

Corrosion inhibition of N80 steel in simulated acidizing environment by N-(2-(2-pentadecyl-4,5-dihydro-1H-imidazol-1-YL) ethyl) palmitamide

Solomon, M. M., Umoren, S. A., Quraishi, M. A. & Jafar Mazumder, M. A., Jan 2019, In: Journal of Molecular Liquids. 273, p. 476-487 12 p.

Research output: Journal Publication › Article › peer-review

Open Access

60 Citations (Scopus)

Defects-healing of SAPO-34 membrane by post-synthesis modification using organosilica for selective CO₂ separation

Mu, Y., Chen, H., Xiang, H., Lan, L., Shao, Y., Fan, X. & Hardacre, C., 1 Apr 2019, In: Journal of Membrane Science. 575, p. 80-88 9 p.

Research output: Journal Publication › Article › peer-review

Open Access

31 Citations (Scopus)

Electronically excited state geometries and vibrational frequencies calculated using the algebraic diagrammatic construction scheme for the polarization propagator

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., Jul 2019, In: Chemical Physics Letters. 726, p. 62-68 7 p.

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

Experimental and analytical study on electrolytic decomposition of HAN-water solution using graphite electrodes

Chai, W. S., Cheah, K. H., Meng, H. & Li, G., 1 Nov 2019, In: Journal of Molecular Liquids. 293, 111496.

Research output: Journal Publication › Article › peer-review

38 Citations (Scopus)

Generation of Microsecond Charge-Separated Excited States in Rhenium(I) Diimine Complexes: Driving Force Is the Dominant Factor in Controlling Lifetime

Barnsley, J. E., Shillito, G. E., Larsen, C. B., Van Der Salm, H., Horvath, R., Sun, X. Z., Wu, X., George, M. W., Lucas, N. T. & Gordon, K. C., 5 Aug 2019, In: Inorganic Chemistry. 58, 15, p. 9785-9795 11 p.

Research output: Journal Publication › Article › peer-review

16 Citations (Scopus)

Hole Transfer Originating from Weakly Bound Exciton Dissociation in Acceptor-Donor-Acceptor Nonfullerene Organic Solar Cells

Niu, M. S., Wang, K. W., Yang, X. Y., Bi, P. Q., Zhang, K. N., Feng, X. J., Chen, F., Qin, W., Xia, J. L. & Hao, X. T., 21 Nov 2019, In: Journal of Physical Chemistry Letters. 10, 22, p. 7100-7106 7 p.

Research output: Journal Publication › Article › peer-review

48 Citations (Scopus)

Me ₃ SiBr/InCl ₃ catalyzed allylation of alcohols: Identifying the combined Lewis structure and investigating the reaction mechanism

Liu, C., Sang, S., Chen, F., Yan, Y., Zhang, C. & Huang, W., Feb 2019, In: Journal of Physical Organic Chemistry. 32, 2, e3902.

Research output: Journal Publication › Article › peer-review

5 Citations (Scopus)

Physical methods for mechanistic understanding: General discussion

Aoki, Y., Bauer, M., Braun, T., Cadge, J., Davies, D., Durand, D. J., Eisenstein, O., Ess, D., Fairlamb, I., Fey, N., Gallarati, S., George, M., Greaves, M., Halse, M., Hamilton, A., Harvey, J., Haynes, A., Hintermair, U., Hulme, A. N. & Ishii, Y. & 30 others, Jakoobi, M., Jensen, V. R., Kennepohl, P., Kuwata, S., Lei, A., Lloyd-Jones, G., Love, J., Lovelock, K., Lynam, J., MacGregor, S., Marder, T. B., Meijer, E. J., Morgan, P., Morris, R. H., Mwansa, J., Nelson, D., Odom, A., Perutz, R., Reiher, M., Renny, J., Roithová, J., Schafer, L., Schilter, D., Scott, S., Slattery, J., Walton, J., Wilden, J. D., Wong, C. Y., Yaman, T. & Young, T., 2 Sept 2019, In: Faraday Discussions. 220, p. 144-178 35 p.

Research output: Journal Publication › Comment/debate

Open Access

1 Citation (Scopus)

Propene adsorption-chemisorption behaviors on H-SAPO-34 Zeolite catalysts at different temperatures

Usman, M., Zhu, J., Chuiyang, K., Arslan, M. T., Khan, A., Galadima, A., Muraza, O., Khan, I., Helal, A., Al-Maythalony, B. A. & Yamani, Z. H., Nov 2019, In: Catalysts. 9, 11, 919.

Research output: Journal Publication › Article › peer-review

Open Access

18 Citations (Scopus)

Purification, characterization and degradation performance of a novel dextranase from penicillium cyclopium CICC-4022

Huang, R., Zhong, L., Xie, F., Wei, L., Gan, L., Wang, X. & Liao, A., 2 Mar 2019, In: International Journal of Molecular Sciences. 20, 6, 1360.

Research output: Journal Publication › Article › peer-review

Open Access

22 Citations (Scopus)

Structure and Dynamics of Iron Pentacarbonyl

Portius, P., Bühl, M., George, M. W., Grevels, F. W. & Turner, J. J., 11 Nov 2019, In: Organometallics. 38, 21, p. 4288-4297 10 p.

Research output: Journal Publication › Article › peer-review

Open Access

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24 Citations (Scopus)

212 Downloads (Pure)

Tailoring of Bandgap to Tune the Optical Properties of Ga_1-xAl_xY (Y = As, Sb) for Solar Cell Applications by Density Functional Theory Approach

Mahmood, Q., Rouf, S. A., Rashid, M., Jamil, M., Sajjad, M. & Laref, A., 1 Dec 2019, In: Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences. 74, 12, p. 1131-1138 8 p.

Research output: Journal Publication › Article › peer-review

5 Citations (Scopus)

The effect of coordination of alkanes, Xe and CO₂ (η¹-OCO) on changes in spin state and reactivity in organometallic chemistry: A combined experimental and theoretical study of the photochemistry of CpMn(CO)₃

Wu, X., Liu, Z., Murphy, T. S., Sun, X. Z., Hanson-Heine, M. W. D., Towrie, M., Harvey, J. N. & George, M. W., 2 Sept 2019, In: Faraday Discussions. 220, p. 86-104 19 p.

Research output: Journal Publication › Article › peer-review

Open Access

8 Citations (Scopus)

Triplet Excited-State Engineering of Phosphorescent Pt(II) Complexes

Wu, Y., Tan, X., Lv, A., Yu, F., Ma, H., Shen, K., Sun, Z., Chen, F., Chen, Z. K. & Hang, X. C., 5 Sept 2019, In: Journal of Physical Chemistry Letters. 10, 17, p. 5105-5110 6 p.

Research output: Journal Publication › Article › peer-review

32 Citations (Scopus)

Understanding unusual element-element bond formation and activation: General discussion

Aoki, Y., Braun, T., Davies, D., Eisenstein, O., Fairlamb, I., Fey, N., George, M., Goult, C., Hamilton, A., Huang, Z., Ishii, Y., Jakoobi, M., Kuwata, S., Lloyd-Jones, G., Love, J., Lynam, J., MacGregor, S., Marder, T. B., Morgan, P. & Mwansa, J. & 7 others, Odom, A., Perutz, R., Reiher, M., Slattery, J., Talavera, M., Thomas, G. & Wong, C. Y., 2 Sept 2019, In: Faraday Discussions. 220, p. 376-385 10 p.

Research output: Journal Publication › Comment/debate

Visible light active titanoniobate nanosheets for efficient photocatalytic H₂ production from water

Yu, J., Wang, Y., Shen, C. & Xu, X., Sept 2019, In: Journal of Catalysis. 377, p. 409-418 10 p.

Research output: Journal Publication › Article › peer-review

17 Citations (Scopus)

2018

A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde

Hanson-Heine, M. W. D., Calladine, J. A., Yang, J., Towrie, M., Horvath, R., Besley, N. A. & George, M. W., 17 Aug 2018, In: Chemical Physics. 512, p. 44-52 9 p.

Research output: Journal Publication › Article › peer-review

Open Access

8 Citations (Scopus)

A comparative study of Mn/Co binary metal catalysts supported on two commercial diatomaceous earths for oxidation of benzene

Tomatis, M., Xu, H., Wei, C., Bishop, M. T., He, J., Wang, C., Zhao, M., Xiao, H., Yu, H., Behera, S. N. & Tang, B., Mar 2018, In: Catalysts. 8, 3, 111.

Research output: Journal Publication › Article › peer-review

Open Access

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9 Citations (Scopus)

95 Downloads (Pure)

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., 3 Jun 2018, In: Molecular Physics. 116, 11, p. 1452-1459 8 p.

Research output: Journal Publication › Article › peer-review

Open Access

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16 Citations (Scopus)

43 Downloads (Pure)

Basis sets for the calculation of core-electron binding energies

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., May 2018, In: Chemical Physics Letters. 699, p. 279-285 7 p.

Research output: Journal Publication › Article › peer-review

Open Access

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36 Citations (Scopus)

1267 Downloads (Pure)

Characterization of regenerated starch from 1-ethyl-3-methylimidazolium acetate ionic liquid with different anti-solvents

Liu, K., Tan, X., Li, X., Chen, L. & Xie, F., 15 Sept 2018, In: Journal of Polymer Science, Part B: Polymer Physics. 56, 18, p. 1231-1238 8 p.

Research output: Journal Publication › Article › peer-review

Open Access

13 Citations (Scopus)

Competing Pathways in the Photochemistry of Ru(H)₂(CO)(PPh₃)₃

Procacci, B., Duckett, S. B., George, M. W., Hanson-Heine, M. W. D., Horvath, R., Perutz, R. N., Sun, X. Z., Vuong, K. Q. & Welch, J. A., 26 Mar 2018, In: Organometallics. 37, 6, p. 855-868 14 p.

Research output: Journal Publication › Article › peer-review

Open Access

12 Citations (Scopus)

Conversion of South African coal fly ash into high-purity ZSM-5 zeolite without additional source of silica or alumina and its application as a methanol-to-olefins catalyst

Missengue, R. N. M., Losch, P., Musyoka, N. M., Louis, B., Pale, P. & Petrik, L. F., Apr 2018, In: Catalysts. 8, 4, 124.

Research output: Journal Publication › Article › peer-review

Open Access

22 Citations (Scopus)

Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., 16 Mar 2018, In: Chemical Physics Letters. 696, p. 119-124 6 p.

Research output: Journal Publication › Article › peer-review

Open Access

10 Citations (Scopus)

Effect of LiFSI Concentrations to Form Thickness- and Modulus-Controlled SEI Layers on Lithium Metal Anodes

Wang, M., Huai, L., Hu, G., Yang, S., Ren, F., Wang, S., Zhang, Z., Chen, Z., Peng, Z., Shen, C. & Wang, D., 10 May 2018, In: Journal of Physical Chemistry C. 122, 18, p. 9825-9834 10 p.

Research output: Journal Publication › Article › peer-review

150 Citations (Scopus)

Electroactive microorganisms and microbial consortia

Marsili, E. & Freguia, S., Apr 2018, In: Bioelectrochemistry. 120, p. 110-111 2 p.

Research output: Journal Publication › Editorial

5 Citations (Scopus)

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