Structural, Molecular and Dynamic Modelling Centre

Research output

Research output per year 2000 2016 2018 2019 2020 2021 2022 2023 2024

• 149 Article
• 7 Review article
• 6 Chapter
• 3 Conference contribution
• 9 More
  • 3 Comment/debate
  • 2 Foreword/postscript
  • 1 Meeting Abstract
  • 1 Conference article
  • 1 Editorial
  • 1 Software

Research output per year

Research output per year

Search results

• 2024

  A Near Infra-Red Luminescent Cr(III) N-Heterocyclic Carbene Complex

  Jones, R., Cowin, R. A., Ivalo, I., Chekulaev, D., Roseveare, T. M., Rice, C., Weinstein, J. A., Elliott, P. & Scattergood, P., 13 May 2024, In: Inorganic Chemistry. 63, 19, p. 8526-8530 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  1 Citation (Scopus)

• Composition-dependent morphologies of CeO₂ nanoparticles in the presence of Co-adsorbed H₂O and CO₂: a density functional theory study

  Moxon, S., Symington, A. R., Tse, J. S., Flitcroft, J. M., Skelton, J. M., Gillie, L. J., Cooke, D. J., Parker, S. C. & Molinari, M., 21 Jun 2024, In: Nanoscale. 16, 23, p. 11232-11249 18 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  2 Citations (Scopus)

• Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study

  Moxon, S., Flitcroft, J. M., Gillie, L. J., Cooke, D. J., Skelton, J. M., Parker, S. C. & Molinari, M., 15 Dec 2024, In: Applied Surface Science. 676, 11 p., 160997.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  1 Citation (Scopus)

• Preclinical Evaluation of Zn(II) Self-Assemblies with Selective Cytotoxic Activity Against Cancer Cells In Vitro and In Ovo

  Allison, S. J., Ashton, G. P., Lynch, H. J., Shire, B. R., Phillips, R. M., Parkes, G. M. B., Pinder, E., Rice, C. R., Teixeira, A. A. M., Volleman, T. & Wordsworth, D. A., 11 Jan 2024, In: Chemistry - A European Journal. 30, 3, 7 p., e202302803.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Stereocontrolled synthesis of the aconitine D ring from d-glucose

  Pocock, I. A., Doulcet, J., Rice, C. R., Sweeney, J. B. & Gill, D. M., 7 Jun 2024, In: Organic and Biomolecular Chemistry. 22, 21, p. 4347-4352 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

  Munir, S., Ta, K. M., Smith, T., Gillie, L. J., Cooke, D. J., Parker, S. C. & Molinari, M., 31 Oct 2024, In: Journal of Physical Chemistry C. 128, 43, p. 18451-18464 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
• 2023

  Comparative Evaluation of the Powder and Tableting Properties of Regular and Direct Compression Hypromellose from Different Vendors

  Mawla, N., Alshafiee, M., Gamble, J., Tobyn, M., Liu, L., Walton, K., Conway, B. R., Timmins, P. & Asare-Addo, K., 17 Aug 2023, In: Pharmaceutics. 15, 8, 20 p., 2154.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  3 Citations (Scopus)

• Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex

  Jones, R., Auty, A., Wu, G., Persson, P., Appleby, M., Chekulaev, D., Rice, C., Weinstein, J. A., Elliott, P. & Scattergood, P., 7 Jun 2023, In: Journal of the American Chemical Society. 145, 22, p. 12081-12092 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Excited states 100%
  • Fluorescence spectroscopy 81%
  • Fluorescence Spectrometry 77%
  • Intersystem Crossing [Singlet->triplet] 68%
  • NIR Spectroscopy 60%
  11 Citations (Scopus)

• Effects of sucrose on fresh-state and setting properties of air lime

  Pesce, C., Pesce, G., Molinari, M. & Corradi, M., 1 Sep 2023, In: Materials and Structures/Materiaux et Constructions. 56, 7, 20 p., 131.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  3 Citations (Scopus)

• Electronic Coupling and Electron Transfer in Mixed-Valence Systems with Covalently Bonded Dimetal Units

  Liu, C. Y., Patmore, N. J. & Meng, M., 15 May 2023, Mixed-Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications. Zhong, Y-W., Liu, C. Y. & Reimers, J. R. (eds.). Wiley, p. 229-268 40 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

• First principles insights into oxide/polymer composites: SrTiO3/polyaniline/graphene

  Wood, N. D., Tse, J. S., Skelton, J. M., Cooke, D. J., Gillie, L. J., Parker, S. C. & Molinari, M., 10 Dec 2023, In: Journal of Materials Science and Technology. 166, p. 250-260 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Fragment contribution models for predicting skin permeability using HuskinDB

  Waters, L., Cooke, D. & Quah, X. L., 1 Dec 2023, In: Scientific data. 10, 1, 8 p., 821.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Industrial Symbiosis in the Balkan-Mediterranean Region: The Case of Solid Waste

  Angelis-Dimakis, A., Arampatzis, G., Alexopoulos, A., Vyrkou, A., Pantazopoulos, A. & Angelis, V., 1 Jan 2023, In: Environments. 10, 1, 21 p., 1.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • industrial symbiosis 100%
  • solid wastes 66%
  • Solid wastes 64%
  • Balkans 63%
  • symbiosis 62%
  4 Citations (Scopus)

• Infrared and Raman Diagnostic Modeling of Phosphate Adsorption on Ceria Nanoparticles

  Ta, K. M., Cooke, D. J., Gillie, L. J., Parker, S. C., Seal, S., Wilson, P. B., Phillips, R. M., Skelton, J. M. & Molinari, M., 12 Oct 2023, In: Journal of Physical Chemistry C. 127, 40, p. 20183-20193 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  4 Citations (Scopus)

• Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO₂

  Anwar, N., Harker, R. M., Storr, M. T., Molinari, M. & Skylaris, C. K., 5 Oct 2023, In: Computational Materials Science. 229, 10 p., 112396.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  5 Citations (Scopus)

• Location of Artinite (Mg₂CO₃(OH)₂·3H₂O) within the MgO–CO₂–H₂O system using ab initio thermodynamics

  Tse, J. S., Grant, J., Skelton, J. M., Gillie, L. J., Zhu, R., Pesce, G. L., Ball, R. J., Parker, S. C. & Molinari, M., 21 Jul 2023, In: Physical Chemistry Chemical Physics. 25, 27, p. 18011-18022 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  3 Citations (Scopus)

• Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study

  Smith, T., Moxon, S., Tse, J. S., Skelton, J. M., Cooke, D. J., Gillie, L. J., Da silva, E. L., Harker, R. M., Storr, M. T., Parker, S. C. & Molinari, M., 1 Apr 2023, In: Journal of Physics: Energy. 5, 2, 17 p., 025004.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Density functional theory 100%
  • Crystal Point Defect 86%
  • Cerium oxide 85%
  • Phonons 78%
  • Structural dynamics 74%
  5 Citations (Scopus)
• 2022

  2,2,4,6-Tetraaryl-2H-benzo[h]chromenes: The influence of electronic communication between aryl substituents on their photochromism

  Aiken, S., Armitage, G. K., de Azevedo, O. D. C. C., Crossley, D. L., Dobson, R., Gabbutt, C. D., Heron, B. M., Jacquemin, D., Rice, C. R. & Soltowska, N., 1 Mar 2022, In: Dyes and Pigments. 199, 24 p., 110036.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Photochromism 100%
  • Chromenes 72%
  • Aryl Group 57%
  • Electrons 50%
  • Communication 46%
  2 Citations (Scopus)

• A dilution procedure for producing stable nanofluids

  Bolton, J., Wilkes, H. & Liu, L., 1 Jan 2022, In: Trends in Chemical Engineering. 20, p. 17-27 11 p.

  Research output: Contribution to journal › Article

  • dilution 100%
  • method 25%
  • particle size 13%
  • trend 9%
  • effect 4%

• A Review of Key Properties of Thermoelectric Composites of Polymers and Inorganic Materials

  Wood, N. D., Gillie, L. J., Cooke, D. J. & Molinari, M., 1 Dec 2022, In: Materials. 15, 23, 35 p., 8672.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  • inorganic materials 100%
  • Thermoelectricity 83%
  • thermoelectric materials 56%
  • Polymers 55%
  • oxides 46%
  7 Citations (Scopus)

• Asphaltene deposition in oil sector: A comprehensive review

  Bani Saad, A. & Liu, L., 1 Jan 2022, In: Trends in Chemical Engineering. 20, p. 1-16 16 p.

  Research output: Contribution to journal › Review article

  • asphaltene 100%
  • oil 50%
  • physical treatment 8%
  • science 7%
  • petroleum industry 7%

• Chemical bonding: processes, structure and properties

  Chapman, R. A., Molinari, M., Rana, S. & Goswami, P., 31 May 2022, Handbook of Nonwovens . Russell, S. J. (ed.). 2 ed. Woodhead Publishing, p. 395- 440 46 p. (The Textile Institute Book Series).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

  • Nonwoven fabrics 100%
  • Binders 98%
  • Adhesives 32%
  • Chemical analysis 23%
  • Industry 15%
  1 Citation (Scopus)

• Computational study on the iodobenzene-catalyzed oxidative cyclization of a δ-alkynyl β-ketoester

  Butt, S., Rodriguez, A., Sotiropoulos, J-M. & Moran, W., 12 Jun 2022, In: Arkivoc. 2022, 7, p. 19-26 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Oxidative Cyclization 100%
  • Hypervalence 96%
  • Alkyne 69%
  • Iodine 68%
  • Cyclization Reaction 60%
  1 Citation (Scopus)

• Customising Microstructural and Mineralogical Characteristics of Hydrated Lime using Biopolymers

  Pesce, C., Pesce, G. L., Molinari, M. & Richardson, A., 6 Jan 2022, In: Construction Technologies and Architecture. 1, p. 353-360 8 p.

  Research output: Contribution to journal › Conference article › peer-review

  • biopolymers 100%
  • calcium oxides 90%
  • mineralogy 21%
  • cements 15%
  • calcium 14%

• In Silico Ligand Docking Approaches to Characterise the Binding of Known Allosteric Modulators to the Glucagon-Like Peptide 1 Receptor and Prediction of ADME/Tox Properties

  Odoemelam, C. S., Hunter, E., Simms, J., Ahmad, Z., Chang, M-W., Percival, B., Williams, I. H., Molinari, M., Kamerlin, S. C. L. & Wilson, P. B., 1 Sep 2022, In: Applied Biosciences. 1, 2, p. 143-162 20 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Glucagon-Like Peptide 1 100%
  • Binding Site 44%
  • Quinoxaline 35%
  • Cyclohexanecarboxylate 28%
  • Ligand 27%

• Life cycle environmental impact and economic assessment of British Wool face masks

  Angelis-Dimakis, A., Whitehouse, A., Vyrkou, A., Hebden, A., Rana, S. & Goswami, P., 1 Sep 2022, In: Cleaner Environmental Systems. 6, 10 p., 100084.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Biogeochemical Cycle 100%
  • Wool 77%
  • wool 69%
  • environmental impact assessment 68%
  • Environmental impact 59%
  3 Citations (Scopus)

• Not All ³MC States Are the Same: The Role of 3MCcis States in the Photochemical N∧N Ligand Release from [Ru(bpy)2(N∧N)]2+ Complexes

  Eastham, K., Scattergood, P., Chu, D., Boota, R., Soupart, A., Alary, F., Dixon, I. M., Rice, C., Hardman, S. & Elliott, P., 12 Dec 2022, In: Inorganic Chemistry. 61, 49, p. 19907-19924 18 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • bis(bipyridyl)ruthenium(II) 100%
  • ligands 47%
  • Triazoles 36%
  • 2,2'-Dipyridyl 33%
  • Ligands 33%
  18 Citations (Scopus)

• Review of oilfield produced water treatment technologies

  Amakiri, K., Ramirez Canon, A., Molinari, M. & Angelis-Dimakis, A., 1 Jul 2022, In: Chemosphere. 298, 20 p., 134064.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  • Produced Water 100%
  • Water Purification 97%
  • Water treatment 90%
  • water treatment 65%
  • water 56%
  92 Citations (Scopus)

• Structural dynamics of Schottky and Frenkel defects in ThO₂: A density-functional theory study

  Moxon, S., Skelton, J., Tse, J. S., Flitcroft, J., Togo, A., Cooke, D. J., Lora Da Silva, E., Harker, R. M., Storr, M. T., Parker, S. C. & Molinari, M., 28 Jan 2022, In: Journal of Materials Chemistry A. 10, 4, p. 1861-1875 15 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Density functional theory 100%
  • Crystal Point Defect 86%
  • Structural dynamics 74%
  • Thermal Conductivity 63%
  • Nuclear Fuel 62%
  15 Citations (Scopus)

• Structure and Properties of Cubic PuH2 and PuH3: A Density Functional Theory Study

  Smith, T., Moxon, S., Cooke, D. J., Gillie, L. J., Harker, R. M., Storr, M. T., Da silva, E. L. & Molinari, M., 21 Oct 2022, In: Crystals. 12, 10, 13 p., 1499.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Density functional theory 100%
  • Cubic Space Group 55%
  • density functional theory 51%
  • Magnetic Phenomena 47%
  • Electronic properties 34%
  3 Citations (Scopus)

• SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

  Tse, J., Molinari, M., Parker, S. C. & Symington, A. R., 3 Mar 2022, In: The Journal of Open Source Software. 7, 71, 3 p., 4014.

  Research output: Contribution to journal › Comment/debate › peer-review

  Open Access

  • Phase diagrams 100%

• symmy596/SurfinPy: SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

  Tse, J., Molinari, M., Parker, S. C. & Symington, A. R., 23 Feb 2022

  Research output: Non-textual form › Software

  Open Access

  • generators 100%
  • phase diagrams 93%
  • free energy 48%
  • materials science 32%
  • acceptability 30%

• Synthesis and characterisation of group 8 tris(1-benzyl-1,2,3-triazol-4-yl)-p-anisolylmethane complexes

  Francis, S., Rice, C., Scattergood, P. & Elliott, P., 28 Sep 2022, In: Dalton Transactions. 51, 36, p. 13692-13702 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Tris 100%
  • Triazole 83%
  • Ligand 51%
  • Ultraviolet Spectrum 31%
  • Methane 30%

• Synthesis of photochromic 3-arylvinyl-3H-naphtho[2,1-b]pyrans: An unexpected one-step annulation to cyclopenta[b]naphtho[1,2-d]furans

  Aiken, S., De Azevedo, O. D. C. C., Chauhan, K., Gabbutt, C. D., Heron, B. M., Rice, C. R. & Soltowska, N., 1 Nov 2022, In: Dyes and Pigments. 207, 16 p., 110710.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Naphthol 100%
  • Cyclization 96%
  • Pyrans 79%
  • Catalysis 72%
  • Ring Formation 57%
  1 Citation (Scopus)

• Void space and secondary oriented attachment mechanisms in cerium oxide nanorods

  Brambila, C., Nutter, J., Molinari, M., Sayle, D. C., Sakthivel, T., Seal, S. & Möbus, G., 3 Nov 2022, In: Journal of Nanoparticle Research. 24, 11, 12 p., 227.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Nanorods 100%
  • cerium oxides 74%
  • Oxides 73%
  • Cerium oxide 67%
  • Voids 67%
  3 Citations (Scopus)
• 2021

  An atomistic modelling investigation of the defect chemistry of SrTiO₃ and its Ruddlesden-Popper phases, Sr_n+1Ti_nO_3n+1 (n = 1–3)

  Wood, N. D., Teter, D. M., Tse, J., Jackson, R. A., Cooke, D., Gillie, L., Parker, S. & Molinari, M., 1 Nov 2021, In: Journal of Solid State Chemistry. 303, 17 p., 122523.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • chemistry 100%
  • Defects 79%
  • Chemistry 68%
  • Doping (additives) 64%
  • defects 64%
  7 Citations (Scopus)

• A new chapter for a better Bioscience Reports

  Cooper, C. D. O. & Han, W., 17 May 2021, In: Bioscience Reports. 41, 5, 7 p., BSR20211016.

  Research output: Contribution to journal › Editorial › peer-review

  Open Access

  • Biological Science Disciplines 100%
  5 Citations (Scopus)

• Crystal structure and molecular dynamics of human POLDIP2, a multifaceted adaptor protein in metabolism and genome stability

  Kulik, A., Maruszczak, K., Thomas, D., Nabi, N., Carr, M., Bingham, R. & Cooper, C., 1 Jun 2021, In: Protein Science. 30, 6, p. 1196-1209 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Molecular Dynamics Simulation 100%
  • Genomic Instability 98%
  • Pharmacological Metabolism 69%
  • Molecular Dynamics 65%
  • Crystal Structure 44%
  6 Citations (Scopus)

• Design of Spherical Crystallization of Active Pharmaceutical Ingredients via a Highly Efficient Strategy: From Screening to Preparation

  Ma, Y., Sun, M., Liu, Y., Chen, M., Wu, S., Wang, M., Wang, L., Gao, Z., Han, D., Liu, L., Wang, J. & Gong, J., 12 Jul 2021, In: ACS Sustainable Chemistry and Engineering. 9, 27, p. 9018-9032 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Drug products 100%
  • Crystallization 99%
  • Screening 85%
  • Phase Separation 79%
  • screening 78%
  25 Citations (Scopus)

• Effects of organic additives on calcium hydroxide crystallisation during lime slaking

  Pesce, C., Pesce, G. L., Molinari, M. & Richardson, A., 1 Jan 2021, In: Cement and Concrete Research. 139, 13 p., 106254.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Hydrated lime 100%
  • Calcium Hydroxide 92%
  • Lime 83%
  • Crystallization 80%
  • Cements 61%
  22 Citations (Scopus)

• Elucidating the Nature of Grain Boundary Resistance in Lithium Lanthanum Titanate

  Symington, A., Molinari, M., Dawson, J., Statham, J., Purton, J. A., Canepa, P. & Parker, S. C., 14 Mar 2021, In: Journal of Materials Chemistry A. 9, 10, p. 6487-6498 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Lanthanum 100%
  • Lithium 77%
  • Grain Boundary 72%
  • Grain boundaries 70%
  • Solid electrolytes 49%
  47 Citations (Scopus)

• Ethylenediamine Series as Additives to Control the Morphology of Magnetite Nanoparticles

  Norfolk, L., Kapusta, K., Cooke, D. & Staniland, S., 7 Aug 2021, In: Green Chemistry. 23, 15, p. 5724-5735 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Magnetite nanoparticles 100%
  • Magnetite Nanoparticle 66%
  • Ethylenediamine 52%
  • nanoparticle 51%
  • magnetite 51%
  10 Citations (Scopus)

• Photochemistry of Heteroleptic 1,4,5,8-Tetraazaphenanthrene- and Bi-1,2,3-triazolyl-Containing Ruthenium(II) Complexes

  Boota, R., Hardman, S., Ashton, G., Rice, C., Scattergood, P. & Elliott, P., 18 Oct 2021, In: Inorganic Chemistry. 60, 20, p. 15768-15781 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • ruthenium 100%
  • photochemical reactions 93%
  • ligands 82%
  • Photochemical Reaction 75%
  • chemotherapy 47%
  10 Citations (Scopus)

• Quenching of the phosphorescence of thermally reversible photochromic naphthopyran Re(I) complexes initiated by either visible or ultraviolet radiation

  Carvalho Couto De Azevedo, O. D., Elliott, P., Gabbutt, C., Heron, M., Jacquemin, D., Rice, C. & Scattergood, P., 21 Jan 2021, In: Dalton Transactions. 50, 3, p. 830-834 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Naphthopyran 100%
  • Phosphorescence Quenching 99%
  • Phosphorescence 66%
  • Photochromism 65%
  • Ultraviolet Irradiation 56%
  3 Citations (Scopus)

• Self-assembly of an anion receptor with metal-dependent kinase inhibition and potent in vitro anti-cancer properties

  Allison, S. J., Bryk, J., Clemett, C. J., Faulkner, R. A., Ginger, M., Griffiths, H. B. S., Harmer, J., Jane Owen-Lynch, P., Pinder, E., Wurdak, H., Phillips, R. M. & Rice, C. R., 23 Jun 2021, In: Nature Communications. 12, 1, 15 p., 3898.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Anions 100%
  • self assembly 96%
  • cancer 86%
  • anions 86%
  • Metals 80%
  14 Citations (Scopus)

• Synthesis of novel isoflavone/benzo-δ-sultam hybrids as potential anti-inflammatory drugs

  Mengheres, G., Rice, C., Olajide, O. & Hemming, K., 15 Feb 2021, In: Bioorganic and Medicinal Chemistry Letters. 34, 8 p., 127761.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • naphthosultone 100%
  • Isoflavone 63%
  • Anti-Inflammatory Drug 59%
  • Neuroprotective 58%
  • Isoflavones 58%
  7 Citations (Scopus)

• Tomographic Study of Mesopore Formation in Ceria Nanorods

  Brambila, C., Sayle, D. C., Molinari, M., Nutter, J., Flitcroft, J. M., Sayle, T. X. T., Sakthivel, T., Seal, S. & Möbus, G., 13 May 2021, In: Journal of Physical Chemistry C. 125, 18, p. 10077-10089 13 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Nanorods 100%
  • Cerium oxide 85%
  • nanorods 66%
  • Nanorod 57%
  • porosity 48%
  9 Citations (Scopus)

• Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO₃ and La-Doped SrTiO₃ Materials: A Density Functional Theory Study

  Tse, J., Aziz, A., Flitcroft, J., Skelton, J., Gillie, L., Parker, S., Cooke, D. & Molinari, M., 1 Sep 2021, In: ACS applied materials & interfaces. 13, 34, p. 41303-41314 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Density functional theory 100%
  • Graphene 78%
  • Thermoelectricity 74%
  • Phonons 35%
  • Adsorption 32%
  13 Citations (Scopus)
• 2020

  A rhenium(I) complex which reacts with aldehydes and ketones in aqueous media: A structural, spectroscopic and theoretical analysis

  Harding, L. P., McRobbie, A. A. T., Riis-Johannessen, T., Pope, S. J. A., Rice, C. R., Rollinson, D. & Whitehead, M., 1 Nov 2020, In: Journal of Chemical Research. 44, 11-12, p. 733-737 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Spectroscopic Analysis 100%
  • Benzaldehyde 98%
  • Aldehyde 70%

• Cyclopropenones in the synthesis of indolizidine, pyrrolo[2,1-a]isoquinoline and indolizino[8,7-b]indole alkaloids

  Jamshaid, F., Kondakal, V. V. R., Newman, C. D., Dobson, R., João, H., Rice, C. R., Mwansa, J. M., Thapa, B. & Hemming, K., 6 Nov 2020, In: Tetrahedron. 76, 45, 10 p., 131570.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • cyclopropenone 100%
  • pyrrolo(2,1-a)isoquinoline 93%
  • Indolizidines 78%
  • Indole Alkaloids 65%
  • Cyclopropenone 62%
  8 Citations (Scopus)