Find Research outputs

2015

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

Do, H. & Besley, N. A., 7 Feb 2015, In: Physical Chemistry Chemical Physics. 17, 5, p. 3898-3908 11 p.

Research output: Journal Publication › Article › peer-review

Open Access

12 Citations (Scopus)

Comparative Study of the Corrosion Inhibition Efficacy of Polypropylene Glycol and Poly (Methacrylic Acid) for Mild Steel in Acid Solution

Umoren, S., Solomon, M. M., Israel, A. U., Eduok, U. M. & Jonah, A. E., 2 Dec 2015, In: Journal of Dispersion Science and Technology. 36, 12, p. 1721-1735 15 p.

Research output: Journal Publication › Article › peer-review

30 Citations (Scopus)

Developing accurate molecular mechanics force fields for conjugated molecular systems

Do, H. & Troisi, A., 27 Aug 2015, In: Physical Chemistry Chemical Physics. 17, 38, p. 25123-25132 10 p.

Research output: Journal Publication › Article › peer-review

Open Access

21 Citations (Scopus)

Effects of atmospheric air plasma treatment of graphite and carbon felt electrodes on the anodic current from Shewanella attached cells

Epifanio, M., Inguva, S., Kitching, M., Mosnier, J. P. & Marsili, E., 1 Dec 2015, In: Bioelectrochemistry. 106, p. 186-193 8 p.

Research output: Journal Publication › Article › peer-review

29 Citations (Scopus)

Influence of anode surface chemistry on microbial fuel cell operation

Santoro, C., Babanova, S., Artyushkova, K., Cornejo, J. A., Ista, L., Bretschger, O., Marsili, E., Atanassov, P. & Schuler, A. J., 1 Dec 2015, In: Bioelectrochemistry. 106, p. 141-149 9 p.

Research output: Journal Publication › Article › peer-review

Open Access

90 Citations (Scopus)

Molecular Sensing with Hyperpolarized ¹²⁹Xe Using Switchable Chemical Exchange Relaxation Transfer

Zamberlan, F., Lesbats, C., Rogers, N. J., Krupa, J. L., Pavlovskaya, G. E., Thomas, N. R., Faas, H. M. & Meersmann, T., 1 Aug 2015, In: ChemPhysChem. 16, 11, p. 2294-2298 5 p.

Research output: Journal Publication › Article › peer-review

Open Access

7 Citations (Scopus)

Nature of Excited States of Ruthenium-Based Solar Cell Dyes in Solution: A Comprehensive Spectroscopic Study

Horvath, R., Fraser, M. G., Clark, C. A., Sun, X. Z., George, M. W. & Gordon, K. C., 21 Dec 2015, In: Inorganic Chemistry. 54, 24, p. 11697-11708 12 p.

Research output: Journal Publication › Article › peer-review

15 Citations (Scopus)

Poly(methacrylic acid)/silver nanoparticles composites: In-situ preparation, characterization and anticorrosion property for mild steel in H₂SO₄ solution

Solomon, M. M., Umoren, S. A. & Abai, E. J., 1 Dec 2015, In: Journal of Molecular Liquids. 212, p. 340-351 12 p.

Research output: Journal Publication › Article › peer-review

67 Citations (Scopus)

Understanding the structural disorganization of starch in water-ionic liquid solutions

Zhang, B., Chen, L., Xie, F., Li, X., Truss, R. W., Halley, P. J., Shamshina, J. L., Rogers, R. D. & McNally, T., 7 Jun 2015, In: Physical Chemistry Chemical Physics. 17, 21, p. 13860-13871 12 p.

Research output: Journal Publication › Article › peer-review

Open Access

85 Citations (Scopus)

2014

Amino acid-mediated synthesis of zinc oxide nanostructures and evaluation of their facet-dependent antimicrobial activity

Ramani, M., Ponnusamy, S., Muthamizhchelvan, C. & Marsili, E., 1 May 2014, In: Colloids and Surfaces B: Biointerfaces. 117, p. 233-239 7 p.

Research output: Journal Publication › Article › peer-review

72 Citations (Scopus)

Dual charge-transfer in rhenium(I) thioether substituted hexaazanaphthalene complexes

Van Der Salm, H., Fraser, M. G., Horvath, R., Turner, J. O., Greetham, G. M., Clark, I. P., Towrie, M., Lucas, N. T., George, M. W. & Gordon, K. C., 15 Dec 2014, In: Inorganic Chemistry. 53, 24, p. 13049-13060 12 p.

Research output: Journal Publication › Article › peer-review

19 Citations (Scopus)

Effect of structure on electronic properties of the iron-carbon nanotube interface

Jones, S. L. T., Greene-Diniz, G., Haverty, M., Shankar, S. & Greer, J. C., 5 Nov 2014, In: Chemical Physics Letters. 615, p. 11-15 5 p.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Electrodeposition from supercritical fluids

Bartlett, P. N., Cook, D. A., George, M. W., Hector, A. L., Ke, J., Levason, W., Reid, G., Smith, D. C. & Zhang, W., 28 May 2014, In: Physical Chemistry Chemical Physics. 16, 20, p. 9202-9219 18 p.

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

Open Access

44 Citations (Scopus)

Experimental and theoretical analysis of emulsification characteristics using a high porosity microscreen under oscillatory shear conditions

Gomaa, H. G., Liu, J., Sabouni, R. & Zhu, J., 20 Aug 2014, In: Colloids and Surfaces A: Physicochemical and Engineering Aspects. 456, 1, p. 160-168 9 p.

Research output: Journal Publication › Article › peer-review

8 Citations (Scopus)

Intraligand charge-transfer excited states in Re(I) complexes with donor-substituted dipyridophenazine ligands

Larsen, C. B., Van Der Salm, H., Clark, C. A., Elliott, A. B. S., Fraser, M. G., Horvath, R., Lucas, N. T., Sun, X. Z., George, M. W. & Gordon, K. C., 3 Feb 2014, In: Inorganic Chemistry. 53, 3, p. 1339-1354 16 p.

Research output: Journal Publication › Article › peer-review

62 Citations (Scopus)

Microwave-assisted modulated synthesis of zirconium-based metal-organic framework (Zr-MOF) for hydrogen storage applications

Ren, J., Segakweng, T., Langmi, H. W., Musyoka, N. M., North, B. C., Mathe, M. & Bessarabov, D., May 2014, In: International Journal of Materials Research. 105, 5, p. 516-519 4 p.

Research output: Journal Publication › Article › peer-review

56 Citations (Scopus)

Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C₂, N ₂, O₂, CO, and NO

Kelly, T. P., Perera, A., Bartlett, R. J. & Greer, J. C., 28 Feb 2014, In: Journal of Chemical Physics. 140, 8, 084114.

Research output: Journal Publication › Article › peer-review

Open Access

21 Citations (Scopus)

New insights into the photochemistry of [CpFe(CO)₂]₂ using picosecond through microsecond time-resolved infrared spectroscopy (TRIR)

Brookes, C. M., Lomont, J. P., Nguyen, S. C., Calladine, J. A., Sun, X. Z., Harris, C. B. & George, M. W., 18 Apr 2014, In: Polyhedron. 72, p. 130-134 5 p.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase

Summers, P. A., Dawson, J., Ghiotto, F., Hanson-Heine, M. W. D., Vuong, K. Q., Stephen Davies, E., Sun, X. Z., Besley, N. A., McMaster, J., George, M. W. & Schröder, M., 5 May 2014, In: Inorganic Chemistry. 53, 9, p. 4430-4439 10 p.

Research output: Journal Publication › Article › peer-review

Open Access

29 Citations (Scopus)

Photochemistry in a 3D metal-organic framework (MOF): Monitoring intermediates and reactivity of the fac-to-mer photoisomerization of re(diimine)(CO)₃Cl incorporated in a MOF

Easun, T. L., Jia, J., Calladine, J. A., Blackmore, D. L., Stapleton, C. S., Vuong, K. Q., Champness, N. R. & George, M. W., 3 Mar 2014, In: Inorganic Chemistry. 53, 5, p. 2606-2612 7 p.

Research output: Journal Publication › Article › peer-review

Open Access

33 Citations (Scopus)

Re(I) complexes of substituted dppz: A computational and spectroscopic study

Van Der Salm, H., Fraser, M. G., Horvath, R., Cameron, S. A., Barnsley, J. E., Sun, X. Z., George, M. W. & Gordon, K. C., 17 Mar 2014, In: Inorganic Chemistry. 53, 6, p. 3126-3140 15 p.

Research output: Journal Publication › Article › peer-review

26 Citations (Scopus)

Red-absorbing cationic acceptor dyes for photocathodes in tandem solar cells

Wood, C. J., Cheng, M., Clark, C. A., Horvath, R., Clark, I. P., Hamilton, M. L., Towrie, M., George, M. W., Sun, L., Yang, X. & Gibson, E. A., 31 Jul 2014, In: Journal of Physical Chemistry C. 118, 30, p. 16536-16546 11 p.

Research output: Journal Publication › Article › peer-review

52 Citations (Scopus)

Spatial mapping of flow-induced molecular alignment in a noncrystalline biopolymer fluid using double quantum filtered (DQF) ²³Na MRI

Pavlovskaya, G. E. & Meersmann, T., 7 Aug 2014, In: Journal of Physical Chemistry Letters. 5, 15, p. 2632-2636 5 p.

Research output: Journal Publication › Article › peer-review

Open Access

7 Citations (Scopus)

The conjugated oligoelectrolyte DSSN+ enables exceptional coulombic efficiency via direct electron transfer for anode-respiring Shewanella oneidensis MR-1-a mechanistic study

Kirchhofer, N. D., Chen, X., Marsili, E., Sumner, J. J., Dahlquist, F. W. & Bazan, G. C., 10 Sept 2014, In: Physical Chemistry Chemical Physics. 16, 38, p. 20436-20443 8 p.

Research output: Journal Publication › Article › peer-review

35 Citations (Scopus)

2013

Calculating excited state properties using Kohn-Sham density functional theory

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., 14 Feb 2013, In: Journal of Chemical Physics. 138, 6, 064101.

Research output: Journal Publication › Article › peer-review

Open Access

50 Citations (Scopus)

Combustion resistance of the ¹²⁹Xe hyperpolarized nuclear spin state

Stupic, K. F., Six, J. S., Olsen, M. D., Pavlovskaya, G. E. & Meersmann, T., 7 Jan 2013, In: Physical Chemistry Chemical Physics. 15, 1, p. 94-97 4 p.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins

Do, H., Deeth, R. J. & Besley, N. A., 11 Jul 2013, In: Journal of Physical Chemistry B. 117, 27, p. 8105-8112 8 p.

Research output: Journal Publication › Article › peer-review

Open Access

8 Citations (Scopus)

Density of states partitioning method for calculating the free energy of solids

Do, H. & Wheatley, R. J., 8 Jan 2013, In: Journal of Chemical Theory and Computation. 9, 1, p. 165-171 7 p.

Research output: Journal Publication › Article › peer-review

18 Citations (Scopus)

Energy dispersive xafs: Characterization of electronically excited states of copper(I) complexes

Tromp, M., Dent, A. J., Headspith, J., Easun, T. L., Sun, X. Z., George, M. W., Mathon, O., Smolentsev, G., Hamilton, M. L. & Evans, J., 20 Jun 2013, In: Journal of Physical Chemistry B. 117, 24, p. 7381-7387 7 p.

Research output: Journal Publication › Article › peer-review

Open Access

46 Citations (Scopus)

Morphology-directed synthesis of ZnO nanostructures and their antibacterial activity

Ramani, M., Ponnusamy, S., Muthamizhchelvan, C., Cullen, J., Krishnamurthy, S. & Marsili, E., 1 May 2013, In: Colloids and Surfaces B: Biointerfaces. 105, p. 24-30 7 p.

Research output: Journal Publication › Article › peer-review

99 Citations (Scopus)

Oligo(naphthylene-ethynylene) molecular rods

Cramer, J. R., Ning, Y., Shen, C., Nuermaimaiti, A., Besenbacher, F., Linderoth, T. R. & Gothelf, K. V., May 2013, In: European Journal of Organic Chemistry. 14, p. 2813-2822 10 p.

Research output: Journal Publication › Article › peer-review

14 Citations (Scopus)

Polarization characteristics of a near infrared distributed feedback dye laser operated at the first, second and third orders of Bragg condition

Chen, F., 1 May 2013, In: Optics Communications. 294, p. 260-266 7 p.

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

Proton transfer or hemibonding? the structure and stability of radical cation clusters

Do, H. & Besley, N. A., 14 Oct 2013, In: Physical Chemistry Chemical Physics. 15, 38, p. 16214-16219 6 p.

Research output: Journal Publication › Article › peer-review

Open Access

42 Citations (Scopus)

Quasiparticle energies and lifetimes in a metallic chain model of a tunnel junction

Szepieniec, M., Yeriskin, I. & Greer, J. C., 14 Apr 2013, In: Journal of Chemical Physics. 138, 14, 144105.

Research output: Journal Publication › Article › peer-review

12 Citations (Scopus)

Structure and bonding in ionized water clusters

Do, H. & Besley, N. A., 27 Jun 2013, In: Journal of Physical Chemistry A. 117, 25, p. 5385-5391 7 p.

Research output: Journal Publication › Article › peer-review

Open Access

43 Citations (Scopus)

2012

A combined theoretical and experimental study on the wavelength-dependent photophysics of (ν ⁶-benzene)Mo(CO) ₃

George, M. W., Long, C., Pryce, M. T., Sun, X. Z. & Vuong, K. Q., 9 Jan 2012, In: Organometallics. 31, 1, p. 268-272 5 p.

Research output: Journal Publication › Article › peer-review

10 Citations (Scopus)

Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: Application to carbon dioxide and methane

Do, H., Hirst, J. D. & Wheatley, R. J., 19 Apr 2012, In: Journal of Physical Chemistry B. 116, 15, p. 4535-4542 8 p.

Research output: Journal Publication › Article › peer-review

22 Citations (Scopus)

Distributed feedback laser action in reflection geometry from a dye-doped polymer film

Chen, F. & Nunzi, J. M., Jun 2012, In: Optical Materials. 34, 8, p. 1415-1418 4 p.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Effect of flow oscillations on mass transfer in electrodialysis with bipolar membrane

Saremirad, P., Gomaa, H. G. & Zhu, J., 1 Jul 2012, In: Journal of Membrane Science. 405-406, p. 158-166 9 p.

Research output: Journal Publication › Article › peer-review

18 Citations (Scopus)

Electrodeposition of germanium from supercritical fluids

Ke, J., Bartlett, P. N., Cook, D., Easun, T. L., George, M. W., Levason, W., Reid, G., Smith, D., Su, W. & Zhang, W., 28 Jan 2012, In: Physical Chemistry Chemical Physics. 14, 4, p. 1517-1528 12 p.

Research output: Journal Publication › Article › peer-review

32 Citations (Scopus)

Facile stoichiometric reductions in flow: An example of artemisinin

Fan, X., Sans, V., Yaseneva, P., Plaza, D. D., Williams, J. & Lapkin, A., 18 May 2012, In: Organic Process Research and Development. 16, 5, p. 1039-1042 4 p.

Research output: Journal Publication › Article › peer-review

42 Citations (Scopus)

Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., 3 May 2012, In: Journal of Physical Chemistry A. 116, 17, p. 4417-4425 9 p.

Research output: Journal Publication › Article › peer-review

41 Citations (Scopus)

N-type thermoelectric recycled carbon fibre sheet with electrochemically deposited Bi ₂Te ₃

Pang, E. J. X., Pickering, S. J., Chan, A., Wong, K. H. & Lau, P. L., Sept 2012, In: Journal of Solid State Chemistry. 193, p. 147-153 7 p.

Research output: Journal Publication › Article › peer-review

Open Access

26 Citations (Scopus)

Photochemistry of (η ⁶-anisole)Cr(CO) ₃ and (η ⁶-thioanisole)Cr(CO) ₃: Evidence for a photoinduced haptotropic shift of the thioanisole ligand, a picosecond time-resolved infrared spectroscopy and density functional theory investigation

Clark, I. P., George, M. W., Greetham, G. M., Harvey, E. C., Long, C., Manton, J. C., McArdle, H. & Pryce, M. T., 26 Jan 2012, In: Journal of Physical Chemistry A. 116, 3, p. 962-969 8 p.

Research output: Journal Publication › Article › peer-review

12 Citations (Scopus)

Photochemistry of Cp′Mn(CO) ₂(NHC) (Cp′ = η ⁵-C ₅H ₄Me) species: Synthesis, time-resolved ir spectroscopy, and DFT calculations

Batool, M., Martin, T. A., Algarra, A. G., George, M. W., MacGregor, S. A., Mahon, M. F. & Whittlesey, M. K., 23 Jul 2012, In: Organometallics. 31, 14, p. 4971-4979 9 p.

Research output: Journal Publication › Article › peer-review

22 Citations (Scopus)

Rapid anharmonic vibrational corrections derived from partial Hessian analysis

Hanson-Heine, M. W. D., George, M. W. & Besley, N. A., 14 Jun 2012, In: Journal of Chemical Physics. 136, 22, 224102.

Research output: Journal Publication › Article › peer-review

21 Citations (Scopus)

Structural optimization of molecular clusters with density functional theory combined with basin hopping

Do, H. & Besley, N. A., 7 Oct 2012, In: Journal of Chemical Physics. 137, 13, 134106.

Research output: Journal Publication › Article › peer-review

Open Access

49 Citations (Scopus)

Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond

Do, H. & Besley, N. A., 23 Aug 2012, In: Journal of Physical Chemistry A. 116, 33, p. 8507-8514 8 p.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Ultrafast formation of the benzoic acid triplet upon ultraviolet photolysis and its sequential photodissociation in solution

Yang, C., Su, H., Sun, X. & George, M. W., 28 May 2012, In: Journal of Chemical Physics. 136, 20, 204507.

Research output: Journal Publication › Article › peer-review

14 Citations (Scopus)

2011

Complete family of mono-, bi-, and trinuclear Re^I(CO) ₃Cl complexes of the bridging polypyridyl ligand 2,3,8,9,14,15- hexamethyl-5,6,11,12,17,18-hexaazatrinapthalene: Syn/anti isomer separation, characterization, and photophysics

Fraser, M. G., Clark, C. A., Horvath, R., Lind, S. J., Blackman, A. G., Sun, X. Z., George, M. W. & Gordon, K. C., 4 Jul 2011, In: Inorganic Chemistry. 50, 13, p. 6093-6106 14 p.

Research output: Journal Publication › Article › peer-review

57 Citations (Scopus)

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