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2024

Zorzatto, Renan and Mulrainey, Paul T. and Reid, Marc and Tuttle, Tell and Lindsay, David M. and Kerr, William J. (2024) C–H activation and hydrogen isotope exchange of aryl carbamates using iridium(I) complexes bearing chelating NHC-phosphine ligands. Chemistry - A European Journal, 30 (69). e202403090. ISSN 1521-3765

Urquhart, Ross James and van Teijlingen, Alexander and Tuttle, Tell (2024) ANI neural network potentials for small molecule pKa prediction. Physical Chemistry Chemical Physics, 26 (36). pp. 23934-23943. ISSN 1463-9084

van Teijlingen, Alexander and Edwards, Daniel C. and Hu, Liao and Lilienkampf, Annamaria and Cockroft, Scott L. and Tuttle, Tell (2024) An active machine learning discovery platform for membrane-disrupting and pore-forming peptides. Physical Chemistry Chemical Physics, 26 (25). pp. 17745-17752. ISSN 1463-9084

Knight, Nathan M. L. and Thompson, James D. F. and Parkinson, John A. and Lindsay, David and Tuttle, Tell and Kerr, William J. (2024) Iridium-catalysed C(sp3)−H activation and hydrogen isotope exchange via nitrogen-based carbonyl directing groups. Advanced Synthesis and Catalysis, 366 (11). pp. 2577-2586. ISSN 1615-4150

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2024) Mathematical and computational modeling of fats and triacylglycerides. Comprehensive Reviews in Food Science and Food Safety, 23 (2). e13316. ISSN 1541-4337

Swanson, Hamish W. A. and van Teijlingen, Alexander and Lau, King Hang Aaron and Tuttle, Tell (2024) Martinoid : the peptoid martini force field. Physical Chemistry Chemical Physics, 26 (6). pp. 4939-4953. ISSN 1463-9084

2023

Swanson, Hamish W. A. and Lau, King Hang Aaron and Tuttle, Tell (2023) Minimal peptoid dynamics inform self-assembly propensity. Journal of Physical Chemistry B, 127 (49). 10601–10614. ISSN 1520-6106

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2023) Predicting lipid eutectics using coarse-grained molecular dynamics. Journal of Physical Chemistry B, 127 (47). pp. 10236-10242. ISSN 1520-6106

Donnelly, Kian and Singh, Amritpal and Tuttle, Tell and Baumann, Marcus (2023) [3+2]-Cycloaddition reactions of gem-difluorocyclopropenes with azomethine ylides – access to novel fluorinated scaffolds. Chemistry - A European Journal, 29 (54). e202301861. ISSN 1521-3765

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2023) Triacylglyceride melting point determination using coarse-grained molecular dynamics. Journal of Computational Chemistry, 44 (21). pp. 1795-1801. ISSN 0192-8651

MacDonald, Peter A. and Banerjee, Sumanta and Kennedy, Alan R. and van Teijlingen, Alexander and Robertson, Stuart D. and Tuttle, Tell and Mulvey, Robert E. (2023) Alkali metal dihydropyridines in transfer hydrogenation catalysis of imines : amide basicity versus hydride surrogacy. Angewandte Chemie International Edition, 62 (27). e202304966. ISSN 1521-3773

Swanson, Hamish W A and Lau, King Hang Aaron and Tuttle, Tell (2023) A Convention for Peptoid Monomer Naming. University of Strathclyde, Glasgow.

Koshti, Bharti and Swanson, Hamish W. A. and Wilson, Basil and Kshtriya, Vivek and Naskar, Soumick and Narode, Hanuman and Lau, King Hang Aaron and Tuttle, Tell and Gour, Nidhi (2023) Solvent-controlled self-assembly of Fmoc protected aliphatic amino acids. Physical Chemistry Chemical Physics, 25 (16). pp. 11522-11529. ISSN 1463-9084

Ramakrishnan, Maithreyi and van Teijlingen, Alexander and Tuttle, Tell and Ulijn, R. V. (2023) Integrating computation, experiment, and machine learning in the design of peptide-based supramolecular materials and systems. Angewandte Chemie International Edition, 62 (18). e202218067. ISSN 1521-3773

Swanson, Hamish William Alan and El Yaagoubi, Marwa and Jawed, Aquib and Saxena, Varun and Merrilees, Martyn and Tuttle, Tell and Pandey, Lalit M. and Hamley, Ian W. and Lau, K. H. Aaron; Azzaroni, Omar and Conda-Sheridan, Martin, eds. (2023) Peptoid self-assembly : from minimal sequences to functional nano-assemblies and biomedical applications. In: Supramolecular Nanotechnology. Wiley-VCH Verlag, Weinheim, Germany. ISBN 9783527349487

van Teijlingen, Alexander and Smith, Melissa C. and Tuttle, Tell (2023) Short peptide self-assembly in the Martini coarse grain forcefield family. Accounts of Chemical Research, 56 (6). pp. 644-654. ISSN 0001-4842

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2023) COGITO : a coarse-grained force field for the simulation of macroscopic properties of triacylglycerides. Journal of Chemical Theory and Computation, 19 (4). pp. 1333-1341. ISSN 1549-9618

2022

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2022) Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations. Journal of Chemical Information and Modeling, 62 (22). pp. 5601-5606. ISSN 1549-9596

Banerjee, Sumanta and MacDonald, Peter A. and Orr, Samantha A. and Kennedy, Alan R. and van Teijlingen, Alexander and Robertson, Stuart D. and Tuttle, Tell and Mulvey, Robert E. (2022) Hydrocarbon soluble alkali-metal-aluminium hydride surrog[ATES]. Chemistry - A European Journal, 28 (55). ISSN 1521-3765

Wu, Yuanhao and Yang, Junyao and van Teijlingen, Alexander and Berardo, Alice and Corridori, Ilaria and Feng, Jingyu and Xu, Jing and Titirici, Maria‐Magdalena and Rodriguez‐Cabello, Jose Carlos and Pugno, Nicola M and Sun, Jiaming and Wang, Wen and Tuttle, Tell and Mata, Alvaro (2022) Disinfector‐assisted low temperature reduced graphene oxide‐protein surgical dressing for the postoperative photothermal treatment of melanoma. Advanced Functional Materials, 32 (38). 2205802. ISSN 1616-301X

Whitelaw, Michael T. and Banerjee, Sumanta and Kennedy, Alan R. and van Teijlingen, Alexander and Tuttle, Tell and Mulvey, Robert E. (2022) Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes. Cell Reports Physical Science, 3 (7). 100942. ISSN 2666-3864

van Teijlingen, Alexander and Swanson, Hamish W. A. and Lau, King Hang Aaron and Tuttle, Tell (2022) Constant pH coarse-grained molecular dynamics with stochastic charge neutralization. Journal of Physical Chemistry Letters, 13 (18). 4046−4051. ISSN 1948-7185

Scott, Gary G. and Börner, Tim and Leser, Martin E. and Wooster, Tim J. and Tuttle, Tell (2022) Directed discovery of tetrapeptide emulsifiers. Frontiers in Chemistry, 10. 822868. ISSN 2296-2646

2021

Gunn, Fraser and Ghosh, Paheli and Maciejczyk, Michal and Cameron, Joseph and Nordlund, Dennis and Krishnamurthy, Satheesh and Tuttle, Tell and Skabara, Peter and Robertson, Neil and Ivaturi, Aruna (2021) Understanding the dopant induced effects on SFX-MeOTAD for perovskite solar cells : a spectroscopic and computational investigation. Journal of Materials Chemistry C, 9 (45). pp. 16226-16239. ISSN 2050-7526

Brito, Alexandra and Dave, Dhwanit and Lampel, Ayala and Castro, Vânia I. B. and Kroiss, Daniela and Reis, Rui L. and Tuttle, Tell and Ulijn, Rein V. and Pires, Ricardo A. and Pashkuleva, Iva (2021) Expanding the conformational landscape of minimalistic tripeptides by their O-glycosylation. Journal of the American Chemical Society, 143 (47). pp. 19703-19710. ISSN 1520-5126

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2021) Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field. Journal of Molecular Graphics and Modelling, 108. 107996. ISSN 1873-4243

Kolodziejczak, Krystian and Stewart, Alexander J. and Tuttle, Tell and Murphy, John A. (2021) Radical and ionic mechanisms in rearrangements of o-tolyl aryl ethers and amines initiated by the Grubbs-Stoltz reagent, Et3SiH/KOtBu. Molecules, 26 (22). 6879. ISSN 1420-3049

Kerr, William J. and Knox, Gary J. and Reid, Marc and Tuttle, Tell (2021) Catalyst design in C–H activation : a case study in the use of binding free energies to rationalise intramolecular directing group selectivity in iridium catalysis. Chemical Science, 12 (19). pp. 6747-6755. ISSN 2041-6539

van Teijlingen, Alexander and Tuttle, Tell (2021) Beyond tripeptides - two-step active machine learning for very large datasets. Journal of Chemical Theory and Computation, 17 (5). pp. 3221-3232. ISSN 1549-9618

Piotrowska, Roxana and Hesketh, Travis and Wang, Haozhen and Martin, Alan R. G. and Bowering, Deborah and Zhang, Chunqiu and Hu, Chunhua T. and McPhee, Scott A. and Wang, Tong and Park, Yaewon and Singla, Pulkit and McGlone, Thomas and Florence, Alastair and Tuttle, Tell and Ulijn, Rein V. and Chen, Xi (2021) Mechanistic insights of evaporation-induced actuation in supramolecular crystals. Nature Materials, 20. 403–409. ISSN 1476-1122

Pollard, Victoria A. and Kennedy, Alan R. and McLellan, Ross and Ross, Duncan and Tuttle, Tell and Mulvey, Robert E. (2021) Structurally defined ring-opening and insertion of pinacolborane into aluminium-nitrogen bonds of sterically demanding dialkylaluminium amides. European Journal of Inorganic Chemistry, 2021 (1). pp. 50-53. ISSN 1434-1948

2020

Kerr, William J. and Knox, Gary J. and Reid, Marc and Tuttle, Tell and Bergare, Jonas and Bragg, Ryan A. (2020) Computationally-guided development of a chelated NHC-P iridium(I) complex for the directed hydrogen isotope exchange of aryl sulfones. ACS Catalysis, 10 (19). pp. 11120-11126. ISSN 2155-5435

Rohrbach, Simon and Murphy, John A. and Tuttle, Tell (2020) Computational study on the boundary between the concerted and stepwise mechanism of bimolecular SNAr reactions. Journal of the American Chemical Society, 142 (35). pp. 14871-14876. ISSN 1520-5126

Kroiss, Daniela and Aramini, James M. and Ragoonath, Sangitaa and Ulijn, Rein V. and Tuttle, Tell (2020) Combinatorial discovery and validation of heptapeptides with UTP‐binding induced structure. ChemSystemsChem. ISSN 2570-4206

Arokianathar, Jude N. and Kolodziejczak, Krystian and Bugden, Frances E. and Clark, Kenneth F. and Tuttle, Tell and Murphy, John A. (2020) Benzylic C-H functionalisation by [Et3SiH + KOtBu] leads to radical rearrangements in o-tolylaryl ethers, amines. Advanced Synthesis and Catalysis, 362 (11). pp. 2260-2267. ISSN 1615-4150

Piotrowska, Roxana and Hesketh, Travis and Wang, Haozhen and Martin, Alan R. G. and Bowering, Deborah and Zhang, Chunqiu and Hu, Chunhua T. and McPhee, Scott and Wang, Tong and Park, Yaewon and Singla, Pulkit and McGlone, Thomas and Florence, Alastair and Tuttle, Tell and Ulijn, Rein V. and Chen, Xi (2020) Humidity responsive tripeptide crystals. In: Virtual Symposium: Systems Chemistry, 2020-05-18 - 2020-05-20, Advanced Science Research Center, City University New York.

Smith, Andrew J. and Dimitrova, Daniela and Arokianathar, Jude N. and Kolodziejczak, Krystian and Young, Allan and Allison, Mark and Poole, Darren L. and Leach, Stuart G. and Parkinson, John A. and Tuttle, Tell and Murphy, John A. (2020) New reductive rearrangement of N-Arylindoles triggered by the Grubbs-Stoltz reagent Et3SiH/KOtBu. Chemical Science, 11 (14). pp. 3719-3726. ISSN 2041-6539

Cochrane, Alison R. and Kennedy, Alan R. and Kerr, William J. and Lindsay, David and Reid, Marc and Tuttle, Tell (2020) The natural product lepidiline A as an N-heterocyclic carbene ligand precursor in complexes of the type [Ir(cod)(NHC)PPh3)]X : synthesis, characterisation, and application in hydrogen isotope exchange catalysis. Catalysts, 10 (2). 161. ISSN 2073-4344

2019

Palumbo, Fabrizio and Rohrbach, Simon and Tuttle, Tell and Murphy, John A. (2019) N-Silylation of amines mediated by Et3SiH/KOtBu. Helvetica Chimica Acta, 102 (12). pp. 1-8. e1900235. ISSN 0018-019X

Rohrbach, Simon and Smith, Andrew J. and Pang, Jia Hao and Poole, Darren L. and Tuttle, Tell and Chiba, Shunsuke and Murphy, John A. (2019) Concerted nucleophilic aromatic substitution reactions. Angewandte Chemie International Edition, 58 (46). pp. 16368-16388. ISSN 1521-3773

Rohrbach, Simon and Smith, Andrew J. and Pang, Jia Hao and Poole, Darren L. and Tuttle, Tell and Chiba, Shunsuke and Murphy, John A. (2019) Konzertierte nukleophile aromatische Substitutionen. Angewandte Chemie, 131 (46). pp. 16518-16540. ISSN 1521-3773

Pollard, Victoria A. and Young, Allan and McLellan, Ross and Kennedy, Alan R. and Tuttle, Tell and Mulvey, Robert E. (2019) Lithium-aluminate-catalyzed hydrophosphination applications. Angewandte Chemie International Edition, 58 (35). pp. 12291-12296. ISSN 1521-3773

Rohrbach, Simon and Shah, Rushabh S. and Tuttle, Tell and Murphy, John A. (2019) Neutral organic super electron donors made catalytic. Angewandte Chemie International Edition, 58 (33). pp. 11454-11458. ISSN 1521-3773

Hesketh, Travis and Tuttle, Tell (2019) Steps towards understanding water-responsiveness. In: ScotCHEM Computational Chemistry Symposium, 2019-06-26 - 2019-06-26, Heriot-Watt University.

2018

Moreira, Inês P. and Scott, Gary G. and Ulijn, Rein V. and Tuttle, Tell (2018) Computational prediction of tripeptide-dipeptide co-assembly. Molecular Physics. ISSN 0026-8976

Barham, Joshua P. and Dalton, Samuel E. and Allison, Mark and Nocera, Giuseppe and Young, Allan and John, Matthew P. and McGuire, Thomas and Campos, Sébastien and Tuttle, Tell and Murphy, John A. (2018) Dual roles for potassium hydride in haloarene reduction : CSNAr and SET reduction via organic electron donors formed in benzene. Journal of the American Chemical Society, 140 (36). pp. 11510-11518. ISSN 1520-5126

Nocera, Giuseppe and Young, Allan and Palumbo, Fabrizio and Emery, Katie J. and Coulthard, Graeme and McGuire, Thomas and Tuttle, Tell and Murphy, John A. (2018) Electron transfer reactions : KOtBu (but not NaOtBu) photoreduces benzophenone under activation by visible light. Journal of the American Chemical Society, 140 (30). 9751–9757. ISSN 1520-5126

Lampel, A. and Ulijn, R. V. and Tuttle, T. (2018) Guiding principles for peptide nanotechnology through directed discovery. Chemical Society Reviews, 47 (10). pp. 3737-3758. ISSN 0306-0012

Emery, Katie J. and Young, Allan and Arokianathar, J. Norman and Tuttle, Tell and Murphy, John A. (2018) KOtBu as a single electron donor? Revisiting the halogenation of alkanes with CBr4 and CCl4. Molecules, 23 (5). 1055. ISSN 1420-3049

2017

Cumine, Florimond and Young, Allan and Reissig, Hans-Ulrich and Tuttle, Tell and Murphy, John A. (2017) A computational study of anionic alkoxide–allene and amide–allene cyclizations. European Journal of Organic Chemistry, 2017 (46). pp. 6867-6871. ISSN 1434-193X

Emery, Katie J. and Tuttle, Tell and Murphy, John A. (2017) Evidence of single electron transfer from the enolate anion of an N,N'-dialkyldiketopiperazine additive in BHAS coupling reactions. Organic and Biomolecular Chemistry, 15 (41). pp. 8810-8819. ISSN 1477-0520

Smith, Andrew J. and Young, Allan and Rohrbach, Simon and O'Connor, Erin F. and Allison, Mark and Wang, Hong-Shuang and Poole, Darren L. and Tuttle, Tell and Murphy, John A. (2017) Electron transfer and hydride transfer pathways in the Stoltz-Grubbs reducing system (KOtBu-Et3SiH). Angewandte Chemie International Edition, 56 (44). 13747–13751. ISSN 1521-3773

Kerr, William J. and Lindsay, David M. and Owens, Philippa K. and Reid, Marc and Tuttle, Tell and Campos, Sébastien (2017) Site-selective deuteration of N-heterocycles via iridium-catalyzed hydrogen isotope exchange. ACS Catalysis, 7 (10). 7182–7186. ISSN 2155-5435

Dréanic, Marie-Pierre and Edge, Colin M. and Tuttle, Tell (2017) New insights into the catalytic mechanism of aldose reductase : a QM/MM study. ACS Omega, 2 (9). pp. 5737-5747. ISSN 2470-1343

Abul-Haija, Yousef M. and Scott, Gary G. and Sahoo, Jugal Kishore and Tuttle, Tell and Ulijn, Rein V. (2017) Cooperative, ion-sensitive co-assembly of tripeptide hydrogels. Chemical Communications. pp. 9562-9565. ISSN 1359-7345

Sasselli, I. R. and Moreira, I. P. and Ulijn, R. V. and Tuttle, T. (2017) Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries. Organic and Biomolecular Chemistry. ISSN 1477-0520

Kerr, William J. and Reid, Marc and Tuttle, Tell (2017) Iridium-catalyzed formyl-selective deuteration of aldehydes. Angewandte Chemie International Edition, 56 (27). 7808–7812. ISSN 1521-3773

Lampel, Ayala and McPhee, Scott A. and Park, Hang-Ah and Scott, Gary G. and Humagain, Sunita and Hekstra, Doeke R. and Yoo, Barney and Frederix, Pim W. J. M. and Li, Tai-De and Abzalimov, Rinat R. and Greenbaum, Steven G. and Tuttle, Tell and Hu, Chunhua and Bettinger, Christopher J. and Ulijn, Rein V. (2017) Polymeric peptide pigments with sequence-encoded properties. Science, 356 (6342). pp. 1064-1068. ISSN 1095-9203

Moreira, Ines P. and Piskorz, Tomasz K. and H. van Esch, Jan and Tuttle, Tell and Ulijn, Rein V. (2017) Biocatalytic self-assembly of tripeptide gels and emulsions. Langmuir, 33 (20). pp. 4986-4995. ISSN 0743-7463

Cumine, Florimond and Zhou, Shengze and Tuttle, Tell and Murphy, John A. (2017) A study of diketopiperazines as electron-donor initiators in transition metal-free haloarene-arene coupling. Organic and Biomolecular Chemistry, 15. 3324 - 3336. ISSN 1477-0520

Chapran, Marian and Angioni, Enrico and Findlay, Neil J. and Breig, Benjamin and Cherpak, Vladyslav and Stakhira, Pavlo and Tuttle, Tell and Volyniuk, Dmytro and Grazulevicius, Juozas V. and Nastishin, Yuriy A. and Lavrentovich, Oleg D. and Skabara, Peter J. (2017) An ambipolar BODIPY derivative for a white exciplex OLED and cholesteric liquid crystal laser towards multi-functional devices. ACS Applied Materials and Interfaces, 9 (5). pp. 4750-4757. ISSN 1944-8252

Emery, Katie J. and Murphy, John A. and Tuttle, Tell (2017) Effect of solvent on radical cyclisation pathways : SRN1 vs. aryl-aryl bond forming mechanisms. Organic and Biomolecular Chemistry, 15 (4). pp. 920-927. ISSN 1477-0520

2016

Emery, Katie J. and Tuttle, Tell and Kennedy, Alan R. and Murphy, John A. (2016) C-C bond-forming reactions of ground-state aryl halides under reductive activation. Tetrahedron, 72 (48). pp. 7875-7887. ISSN 0040-4020

Sasselli, I.R. and Pappas, C. G. and Matthews, E. and Wang, T. and Hunt, Neil and Ulijn, Rein and Tuttle, Christopher (2016) Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles. Soft Matter, 2016 (40). pp. 8307-8315. ISSN 1744-6848

Kearns, H. and Sengupta, S. and Ramos Sasselli, I. and Bromley III, L. and Faulds, K. and Tuttle, T. and Bedics, M. A. and Detty, M. R. and Verlarde, L. and Graham, D. and Smith, W. E. (2016) Elucidation of the bonding of a near infrared dye to hollow gold nanospheres : a chalcogen tripod. Chemical Science, 7 (8). pp. 5160-5170. ISSN 2041-6539

Barham, Joshua P. and Coulthard, Graeme and Emery, Katie J. and Doni, Eswararao and Cumine, Florimond and Nocera, Giuseppe and John, Matthew P. and Berlouis, Leonard E. A. and McGuire, Thomas and Tuttle, Tell and Murphy, John A. (2016) KOtBu : a privileged reagent for electron transfer reactions? Journal of the American Chemical Society, 138 (23). pp. 7402-7410. ISSN 1520-5126

Angioni, E. and Chapran, M. and Ivaniuk, K. and Kostiv, N. and Cherpak, V. and Stakhira, P. and Lazauskas, A. and Tamulevičius, S. and Volyniuk, D. and Findlay, N. and Tuttle, T. and Grazulevicius, J. V. and Skabara, P. J. (2016) A single emitting layer white OLED based on exciplex interface emission. Journal of Materials Chemistry. C, 4 (17). pp. 3851-3856. ISSN 2050-7526

Moreira, Inês P. and Ramos Sasselli, Ivan and Cannon, Daniel A. and Hughes, Meghan and Lamprou, Dimitrios A. and Tuttle, Tell and Ulijn, Rein V. (2016) Enzymatically activated emulsions stabilised by interfacial nanofibre networks. Soft Matter, 12 (9). pp. 2623-2631. ISSN 1744-6848

Ramos Sasselli, Ivan and Halling, Peter J. and Ulijn, Rein V. and Tuttle, Tell (2016) Supramolecular fibers in gels can be at thermodynamic equilibrium : a simple packing model reveals preferential fibril formation versus crystallization. ACS Nano, 10 (2). pp. 2661-2668. ISSN 1936-0851

Scott, Gary G. and McKnight, Paul J. and Tuttle, Tell and Ulijn, Rein V. (2016) Tripeptide emulsifiers. Advanced Materials, 28 (7). pp. 1381-1386. ISSN 1521-4095

Ramos Sasselli, I. and Ulijn, R. V. and Tuttle, T. (2016) CHARMM force field parameterization protocol for self-assembling peptide amphiphiles : the Fmoc moiety. Physical Chemistry Chemical Physics, 18 (6). pp. 4659-4667. ISSN 1463-9084

Anderson, Greg M and Cameron, Iain and Murphy, John A. and Tuttle, Tell (2016) Predicting the reducing power of organic super electron donors. RSC Advances, 6 (14). pp. 11335-11343. ISSN 2046-2069

2015

Cannon, Daniel A. and Ashkenazi, Nurit and Tuttle, Tell (2015) Influence of solvent in controlling peptide−surface interactions. Journal of Physical Chemistry Letters, 6 (19). pp. 3944-3949. ISSN 1948-7185

Taylor, Rupert G. D. and Cameron, Joseph and Wright, Iain A. and Thomson, Neil and Avramchenko, Olena and Kanibolotsky, Alexander L. and Inigo, Anto R. and Tuttle, Tell and Skabara, Peter J. (2015) Thiazole-induced rigidification in substituted dithieno-tetrathiafulvalene : the effect of planarisation on charge transport properties. Beilstein Journal of Organic Chemistry, 11. pp. 1148-1154. ISSN 1860-5397

Kerr, William and Zorzatto De Morais, Renan and Tuttle, Christopher (2015) Enhanced iridium(I) complexes bearing nhc-p chelating ligands : synthesis, activity and application in organic processes. In: ScotCHEM 2015, 2015-06-26 - 2015-06-26, University of Strathclyde.

Devlin, Jennifer and Kerr, William J. and Lindsay, David M. and McCabe, Timothy J.D. and Reid, Marc and Tuttle, Tell (2015) Iridium-catalysed ortho-directed deuterium labelling of aromatic esters – an experimental and theoretical study on directing group chemoselectivity. Molecules, 20 (7). pp. 11676-11698. ISSN 1420-3049

Tuttle, Tell (2015) Computational approaches to understanding the self-assembly of peptide-based nanostructures. Israel Journal of Chemistry, 55 (6-7). pp. 724-734. ISSN 0021-2148

Kerr, William J. and Reid, Marc and Tuttle, Tell (2015) Iridium-catalyzed C-H activation and deuteration of primary sulfonamides : an experimental and computational study. ACS Catalysis, 5 (1). 402–410. ISSN 2155-5435

Frederix, Pim W. J. M. and Scott, Gary G. and Abul-Haija, Yousef M. and Kalafatovic, Daniela and Pappas, Charalampos G. and Javid, Nadeem and Hunt, Neil T. and Ulijn, Rein V. and Tuttle, Tell (2015) Exploring the sequence space for (tri-)peptide self-assembly to design and discover new hydrogels. Nature Chemistry, 7 (1). pp. 30-37. ISSN 1755-4330

2014

Zhou, Shengze and Doni, Eswararao and Anderson, Greg M. and Kane, Ryan G. and MacDougall, Scott W. and Ironmonger, Victoria M. and Tuttle, Tell and Murphy, John A. (2014) Identifying the roles of amino acids, alcohols and 1,2-diamines as mediators in coupling of haloarenes to arenes. Journal of the American Chemical Society, 136 (51). pp. 17818-17826. ISSN 1520-5126

Brown, Jack A. and Cochrane, Alison Ruth and Irvine, Stephanie and Kerr, William J. and Mondal, Bhaskar and Parkinson, John A. and Paterson, Laura C. and Reid, Marc and Tuttle, Tell and Andersson, Shalini and Nilsson, Göran N. (2014) Inside cover: The synthesis of highly active iridium(I) complexes and their application in catalytic hydrogen isotope exchange (Adv. Synth. Catal. 17/2014). Advanced Synthesis and Catalysis, 356 (17). p. 3474. ISSN 1615-4150

Brown, Jack A. and Cochrane, Alison R. and Irvine, Stephanie and Kerr, William J. and Mondal, Bhaskar and Parkinson, John A. and Paterson, Laura C. and Reid, Marc and Tuttle, Tell and Andersson, Shalini and Nilsson, Göran N. (2014) The synthesis of highly active iridium(I) complexes and their application in catalytic hydrogen isotope exchange. Advanced Synthesis and Catalysis, 356 (17). pp. 3551-3562. ISSN 1615-4150

Orofino-Pena, Clara and Cortizo-Lacalle, Diego and Cameron, Joseph and Sajjad, Muhammad T. and Manousiadis, Pavlos P. and Findlay, Neil J. and Kanibolotsky, Alexander L. and Amarasinghe, Dimali and Skabara, Peter J. and Tuttle, Tell and Turnbull, Graham A. and Samuel, Ifor D. W. (2014) Synthesis and properties of novel star-shaped oligofluorene conjugated systems with BODIPY cores. Beilstein Journal of Organic Chemistry, 10. 2704–2714. ISSN 1860-5397

Cortizo-Lacalle, Diego and Howells, Calvyn T. and Pandey, Upendra K. and Cameron, Joseph and Findlay, Neil J. and Inigo, Anto Regis and Tuttle, Tell and Skabara, Peter J. and Samuel, Ifor D. W. (2014) Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells. Beilstein Journal of Organic Chemistry, 10. 2683–2695. ISSN 1860-5397

Orr, David and Percy, Jonathan and Tuttle, Tell and Kennedy, Alan and Harrison, Zoe Alicia (2014) Evaluating the thermal vinylcyclopropane rearrangement (VCPR) as a practical method for the synthesis of difluorinated cyclopentenes : experimental and computational studies of rearrangement stereospecificity. Chemistry - A European Journal, 20 (44). 14305–14316. ISSN 1521-3765

Frederix, Pim W. J. M. and Adamczyk, Katrin and Wright, Joseph A. and Tuttle, Tell and Ulijn, Rein V. and Pickett, Christopher J. and Hunt, Neil T. (2014) Investigation of the ultrafast dynamics occurring during unsensitized photocatalytic H2 evolution by an [FeFe]-hydrogenase subsite analogue. Organometallics, 33 (20). 5888–5896. ISSN 0276-7333

Kerr, William and Reid, Marc and Tuttle, Christopher (2014) Design and application of iridium catalysts in hydrogen isotope exchange. In: XXVI International Conference on Organometallic Chemistry, 2014-07-13 - 2014-07-18, Royton Hotel, Sapporo.

Young, Allan and Vincent, Mark A and Hillier, Ian H and Percy, Jonathan M and Tuttle, Tell (2014) Forming a ruthenium isomerisation catalyst from Grubbs II : a DFT study. Dalton Transactions, 43 (22). pp. 8493-8498. ISSN 1472-7773

Kerr, William and Reid, Marc and Tuttle, Christopher (2014) Iridium-catalysed ortho-deuteration of primary sulfonamides : an experimental and computational study. Journal of Labelled Compounds and Radiopharmaceuticals, 57 (3). pp. 183-184. ISSN 0362-4803

Zhou, Sheng-Ze and Anderson, Greg M and Mondal, Bhaskar and Doni, Eswararao and Ironmonger, Vicki and Kranz, Michael and Tuttle, Tell and Murphy, J A (2014) Organic super-electron-donors : initiators in transition metal-free haloarene-arene coupling. Chemical Science, 5 (2). pp. 476-482. ISSN 2041-6539

Mondal, B. and Wilkes, R.D. and Percy, J.M. and Tuttle, T. and Black, Richard J. G. and North, C. (2014) Towards a quantitative understanding of palladium metal scavenger performance : an electronic structure calculation approach. Dalton Transactions, 43 (2). pp. 469-478. ISSN 1477-9226

O'Sullivan, Steven and Doni, Eswararao and Tuttle, Tell and Murphy, John A (2014) Metal-free reductive cleavage of C-N and S-N bonds by photoactivated electron transfer from a neutral organic donor. Angewandte Chemie International Edition, 53 (2). 474–478. ISSN 1521-3773

Maeda, Yoshiaki and Javid, Nadeem and Duncan, Krystyna and Birchall, Louise and Gibson, Kirsty F and Cannon, Daniel and Kanetsuki, Yuka and Knapp, Charles W and Tuttle, Tell and Ulijn, Rein V. and Matsui, Hiroshi (2014) Discovery of catalytic phages by biocatalytic self-assembly. Journal of the American Chemical Society, 136 (45). 15893–15896. ISSN 1520-5126

Cochrane, A R and Idziak, C and Kerr, William and Mondal, Bhaskar and Paterson, Laura C and Tuttle, Tell and Andersson, S. and Nilsson, G.N. (2014) Practically convenient and industrially-aligned methods for iridium-catalysed hydrogen isotope exchange processes. Organic and Biomolecular Chemistry, 12 (22). pp. 3598-3603. ISSN 1477-0520

2013

Fleming, Scott and Debnath, Sisir and Frederix, Pim W J M and Tuttle, Tell and Ulijn, Rein V (2013) Aromatic peptide amphiphiles: significance of the Fmoc moiety. Chemical Communications, 49 (90). pp. 10587-10589.

Doni, Eswararao and Mondal, Bhaskar and O'Sullivan, Steven and Tuttle, Tell and Murphy, John A (2013) Overturning established chemoselectivities : selective reduction of arenes over malonates and cyanoacetates by photoactivated organic electron donors. Journal of the American Chemical Society, 135 (30). pp. 10934-10937. ISSN 1520-5126

Fleming, Scott and Frederix, Pim W. J. M. and Sasselli, Ivan Ramos and Hunt, Neil T. and Ulijn, Rein V. and Tuttle, Tell (2013) Assessing the utility of infrared spectroscopy as a structural diagnostic tool for β-sheets in self-assembling aromatic peptide amphiphiles. Langmuir, 29 (30). pp. 9510-9515. ISSN 0743-7463

Thomson, Neil N. and Kanibolotsky, Alexander L. A.L. and Cameron, Joseph J. and Tuttle, Tell T. and Findlay, Neil J. N.J. and Skabara, Peter J. P.J. (2013) Incorporation of perfluorohexyl-functionalised thiophenes into oligofluorene-truxenes : synthesis and physical properties. Beilstein Journal of Organic Chemistry, 9. pp. 1243-1251. ISSN 1860-5397

Caldwell, Nicola and Jamieson, Craig and Simpson, Iain and Tuttle, Tell (2013) Organobase-catalyzed amidation of esters with amino alcohols. Organic Letters, 15 (10). pp. 2506-2509. ISSN 1523-7060

Cannon, Daniel and Tuttle, Tell and Koller, J. and Plesnicar, B. (2013) Stabilization of metastable hydrogen trioxide (HOOOH) and the hydrotrioxyl radical (HOOOradical dot) by complexation with sulfuric acid. A theoretical study. Computational and Theoretical Chemistry, 1010. pp. 19-24. ISSN 2210-271X

2012

Kovacevic, Luka S and Idziak, Christopher and Markevicius, Augustinas and Scullion, Callum and Corr, Michael James and Kennedy, Alan and Tuttle, Tell and Murphy, John A (2012) Superelectrophilic amidine dications : dealkylation by triflate anion. Angewandte Chemie International Edition, 51 (34). pp. 8516-8519. ISSN 1521-3773

Wright, Iain A. and Kanibolotsky, Alexander L. and Cameron, Joseph and Tuttle, Tell and Skabara, Peter J. and Coles, Simon J. and Howells, Calvyn T. and Thomson, Stuart A. J. and Gambino, Salvatore and Samuel, Ifor D. W. and Skabara, Peter (2012) Oligothiophene cruciform with a germanium spiro center : a promising material for organic photovoltaics. Agewandte Chemie-International Edition, 51 (19). pp. 4562-4567. ISSN 1521-3773

Jolly, Phillip I. and Zhou, Shengze and Thomson, Douglas W. and Garnier, Jean and Parkinson, John A. and Tuttle, Tell and Murphy, John A. (2012) Imidazole-derived carbenes and their elusive tetraazafulvalene dimers. Chemical Science, 3 (5). pp. 1675-1679. ISSN 2041-6539

Hughes, Meghan and Frederix, Pim W. J. M. and Raeburn, Jaclyn and Birchall, Louise S. and Sadownik, Jan and Coomer, Fiona C. and Lin, I-Hsin and Cussen, Edmund J. and Hunt, Neil T. and Tuttle, Tell and Webb, Simon J. and Adams, Dave J. and Ulijn, Rein V. (2012) Sequence/structure relationships in aromatic dipeptide hydrogels formed under thermodynamic control by enzyme-assisted self-assembly. Soft Matter, 8 (20). pp. 5595-5602. ISSN 1744-6848

2011

Dodds, Christopher A and Spicer, Mark D and Tuttle, Tell (2011) Tungsten(VI) N-heterocyclic carbene complexes : synthetic, structural, and computational study. Organometallics, 30 (22). 6262–6269. ISSN 0276-7333

Campbell, Ross and Cannon, Daniel and Garcia-Alvarez, Pablo and Kennedy, Alan R. and Mulvey, Robert E. and Robertson, Stuart D. and Sassmannshausen, Joerg and Tuttle, Tell (2011) Main group multiple C-H/N-H bond activation of a diamine and isolation of a molecular dilithium zincate hydride : experimental and DFT evidence for Alkali metal-zinc synergistic effects. Journal of the American Chemical Society, 133 (34). pp. 13706-13717. ISSN 1520-5126

Hughes, M. and Xu, haixia and Frederix, Pim and Smith, A.M. and Hunt, Neil and Tuttle, Tell and Kinloch, I.A. and Ulijn, Rein Vincent (2011) Biocatalytic self-assembly of 2D peptide-based nanostructures. Soft Matter, 7 (21). pp. 10032-10038. ISSN 1744-6848

Birchall, Louise and Roy, Sangita and Jayawarna, Vineetha and Hughes, Meghan and Irvine, Eleanore Jane and Okorogheye, G.T. and Saudi, Nabil and De Santis, E and Tuttle, Tell and Edwards, A.A. and Ulijn, Rein Vincent (2011) Exploiting the CH-π interactions in supramolecular hydrogels of aromatic carbohydrate amphiphiles. Chemical Science, 2 (7). pp. 1349-1355. ISSN 2041-6539

Fleming, Scott and Mills, Andrew and Tuttle, Tell (2011) Predicting the UV-Vis Spectra of Oxazine Dyes. Beilstein Journal of Organic Chemistry, 7. pp. 432-441. ISSN 1860-5397

Frederix, Pim and Ulijn, Rein Vincent and Hunt, Neil and Tuttle, Tell (2011) Virtual screening for dipeptide aggregation : toward predictive tools for peptide self-assembly. Journal of Physical Chemistry Letters, 2 (19). pp. 2380-2384.

2010

Findlay, Neil and Park, Stuart Robert and Schoenebeck, Franziska and Cahard, Elise and Zhou, Sheng-Ze and Berlouis, Leonard and Spicer, Mark and Tuttle, Tell and Murphy, John (2010) Reductions of challenging organic substrates by a nickel complex of a noninnocent crown carbene ligand. Journal of the American Chemical Society, 132 (44). pp. 15462-15464. ISSN 1520-5126

Edwards, A.A. and Birchall, L.S. and Jayawarna, V. and Roy, S. and Hughes, M. and Tuttle, T. and Saudi, N. and Okorogheye, G. and Ulijn, R.V. (2010) Fmoc hydrogels from aromatic carbohydrate amphiphiles. Journal of Pharmacy and Pharmacology, 62 (10). p. 1331. ISSN 0022-3573

Mills, A. and Hazafy, D. and Parkinson, J. and Tuttle, T. and Hutchings, Michael G. (2010) Effect of alkali on methylene blue (C.I. basic blue 9) and other thiazine dyes. Dyes and Pigments, 88 (2). pp. 149-155.

Tuttle, Tell and Cerkovnik, Janez and Koller, Joze and Plesnicar, Bozo (2010) The search for protonated dihydrogen trioxide (HOOOH) : insights from theory and experiment. Journal of Physical Chemistry A, 114 (30). pp. 8003-8008. ISSN 1089-5639

2009

Tuttle, T. (2009) Averaging semiempirical NMR chemical shifts: dynamic effects on the subpicosecond time scale. Journal of Physical Chemistry A, 113 (43). pp. 11723-11733. ISSN 1089-5639

Cerkovnik, J. and Plesnicar, B. and Koller, J. and Tuttle, T. (2009) Hydrotrioxides rather than cyclic tetraoxides (tetraoxolanes) as the primary reaction intermediates in the low-temperature ozonation of aldehydes. the case of benzaldehyde. Journal of Organic Chemistry, 74 (1). pp. 96-101. ISSN 0022-3263

Clegg, W. and Conway, B. and Garcia-Alvarez, P. and Kennedy, A.R. and Mulvey, R.E. and Russo, L. and Sassmannshausen, J. and Tuttle, Tell (2009) Structural tracking of the potassium-mediated magnesiation of anisole. Chemistry - A European Journal, 15 (41). pp. 10702-10706. ISSN 1521-3765

2008

Bergant, A. and Cerkovnik, J. and Plesnicar, B. and Tuttle, T. (2008) An efficient methyltrioxorhenium(vii)-catalyzed transformation of hydrotrioxides (roooh) into dihydrogen trioxide (hoooh). Journal of the American Chemical Society, 130 (43). pp. 14086-14087. ISSN 1520-5126

Kovacic, S. and Koller, J. and Cerkovnik, J. and Tuttle, T. and Plesnicar, B. (2008) Dihydrogen trioxide clusters, (HOOOH)n (n = 2−4) and the hydrogen-bonded complexes of HOOOH with acetone and dimethyl ether: implications for the decomposition of HOOOH. Journal of Physical Chemistry A, 112 (35). pp. 8129-8135. ISSN 1089-5639

Tuttle, T. and Thiel, W. (2008) OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application. Physical Chemistry Chemical Physics, 10 (16). pp. 2159-2166. ISSN 1463-9084

2007

Schoenebeck, Fransziska and Murphy, John A. and Zhou, Sheng-ze and Uenoyama, Yoshitaka and Miclo, Yves and Tuttle, Tell (2007) Reductive cleavage of sulfones and sulfonamides by neutral organic super electron-donor (S.E.D.) reagent. Journal of American Chemical Society, 129 (44). pp. 13368-13369. ISSN 1520-5126

Tuttle, T. and Thiel, W. (2007) Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles. Journal of Physical Chemistry B, 111 (26). pp. 7665-7674. ISSN 1520-6106

Murphy, J.A. and Zhou, S. and Tuttle, C.T. and Schoenebeck, F. and Mohan, M. and Park, S.R. and Berlouis, L.E.A. and Thomson, D.W. (2007) Generation of aryl anions by double electron transfer to aryl iodides from a neutral ground-state organic super electron donor (SED). Agewandte Chemie-International Edition, 46. pp. 5178-5183. ISSN 1521-3773

2006

Tuttle, C.T. and Wang, D. and Thiel, W. and Weis, J. and Kohler, J. and Hofmann, M. (2006) Mechanism of olefin hydrosilylation catalyzed by ruCI2(CO)2(PPh3)2. Organometallics, 25. pp. 4504-4513. ISSN 0276-7333

2005

Tuttle, C.T. and Kraka, E. and Cremer, D. (2005) Docking, triggering, and biological activity of dynemicin A in DNA: a computational study. Journal of American Chemical Society, 127. pp. 9469-9484. ISSN 1520-5126

2004

Gräfenstein, Jürgen and Tuttle, Tell and Cremer, Dieter (2004) Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital contributions. Journal of Chemical Physics, 120 (21). pp. 9952-9968. ISSN 0021-9606

Tuttle, C.T. and Kraka, E. and Wu, A. and Cremer, D. (2004) Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism. Journal of the American Chemical Society, 126 (16). pp. 5093-5107. ISSN 1520-5126