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Thomas Penfold - Publications

Affiliations: 
Newcastle University, Newcastle upon Tyne, England, United Kingdom 
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Year Citation  Score
2024 Pope T, Eng J, Monkman A, Penfold TJ. Spin-Vibronic Intersystem Crossing and Molecular Packing Effects in Heavy Atom Free Organic Phosphor. Journal of Chemical Theory and Computation. 20: 1337-1346. PMID 38272840 DOI: 10.1021/acs.jctc.3c01220  0.774
2023 Penfold TJ, Eng J. Mind the GAP: quantifying the breakdown of the linear vibronic coupling Hamiltonian. Physical Chemistry Chemical Physics : Pccp. 25: 7195-7204. PMID 36820783 DOI: 10.1039/d2cp05576g  0.76
2022 Gu Q, Chotard F, Eng J, Reponen AM, Vitorica-Yrezabal IJ, Woodward AW, Penfold TJ, Credgington D, Bochmann M, Romanov AS. Excited-State Lifetime Modulation by Twisted and Tilted Molecular Design in Carbene-Metal-Amide Photoemitters. Chemistry of Materials : a Publication of the American Chemical Society. 34: 7526-7542. PMID 36032551 DOI: 10.1021/acs.chemmater.2c01938  0.767
2022 Rebollar E, Bañuelos J, de la Moya S, Eng J, Penfold T, Garcia-Moreno I. A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes. Molecules (Basel, Switzerland). 27. PMID 35897859 DOI: 10.3390/molecules27154683  0.772
2022 Tan Z, Li Y, Zhang Z, Wu X, Penfold T, Shi W, Yang S. Efficient Adversarial Generation of Thermally Activated Delayed Fluorescence Molecules. Acs Omega. 7: 18179-18188. PMID 35664624 DOI: 10.1021/acsomega.2c02253  0.343
2022 Barlow K, Eng J, Ivalo I, Coletta M, Brechin EK, Penfold TJ, Johansson JO. Photoinduced Jahn-Teller switch in Mn(III) terpyridine complexes. Dalton Transactions (Cambridge, England : 2003). PMID 35583816 DOI: 10.1039/d2dt00889k  0.731
2021 Eng J, Penfold TJ. Open questions on the photophysics of thermally activated delayed fluorescence. Communications Chemistry. 4: 91. PMID 36697585 DOI: 10.1038/s42004-021-00533-y  0.719
2021 Eng J, Penfold TJ. Open questions on the photophysics of thermally activated delayed fluorescence. Communications Chemistry. 4: 91. PMID 36697585 DOI: 10.1038/s42004-021-00533-y  0.719
2021 Laidlaw B, Eng J, Wade J, Shi X, Salerno F, Fuchter MJ, Penfold TJ. On the factors influencing the chiroptical response of conjugated polymer thin films. Chemical Communications (Cambridge, England). PMID 34498020 DOI: 10.1039/d1cc02918e  0.691
2021 Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ. Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. Journal of Chemical Theory and Computation. PMID 34264669 DOI: 10.1021/acs.jctc.1c00135  0.36
2021 Pander P, Daniels R, Zaytsev AV, Horn A, Sil A, Penfold TJ, Williams JAG, Kozhevnikov VN, Dias FB. Exceptionally fast radiative decay of a dinuclear platinum complex through thermally activated delayed fluorescence. Chemical Science. 12: 6172-6180. PMID 33996015 DOI: 10.1039/d1sc00160d  0.309
2021 Rajamalli P, Rizzi F, Li W, Jinks M, Kumar Gupta A, Laidlaw B, Samuel I, Penfold T, Goldup S, Zysman-Colman E. Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter. Angewandte Chemie (International Ed. in English). PMID 33666324 DOI: 10.1002/anie.202101870  0.332
2021 Giret Y, Eng J, Pope T, Penfold T. A quantum dynamics study of the hyperfluorescence mechanism Journal of Materials Chemistry C. 9: 1362-1369. DOI: 10.1039/d0tc04225k  0.355
2020 Eng J, Penfold TJ. Understanding and Designing Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation. Chemical Record (New York, N.Y.). 20: 831-856. PMID 32267093 DOI: 10.1002/tcr.202000013  0.371
2020 Eng J, Penfold TJ. Understanding and Designing Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation. Chemical Record (New York, N.Y.). 20: 831-856. PMID 32267093 DOI: 10.1002/tcr.202000013  0.751
2020 Liedy F, Eng J, McNab R, Inglis R, Penfold TJ, Brechin EK, Johansson JO. Vibrational coherences in manganese single-molecule magnets after ultrafast photoexcitation. Nature Chemistry. PMID 32123341 DOI: 10.1038/S41557-020-0431-6  0.729
2020 Eng J, Thompson S, Goodwin H, Credgington D, Penfold TJ. Competition between the heavy atom effect and vibronic coupling in donor-bridge-acceptor organometallics. Physical Chemistry Chemical Physics : Pccp. PMID 32055809 DOI: 10.1039/c9cp06999b  0.762
2020 Miyagawa A, Eng J, Okada T, Inoue Y, Penfold TJ, Fukuhara G. Hydrostatic Pressure-Induced Spectral Variation of Reichardt's Dye: A Polarity/Pressure Dual Indicator. Acs Omega. 5: 897-903. PMID 31956843 DOI: 10.1021/acsomega.9b03880  0.695
2019 Pápai M, Rozgonyi T, Penfold TJ, Nielsen MM, Møller KB. Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics. The Journal of Chemical Physics. 151: 104307. PMID 31521084 DOI: 10.1063/1.5115204  0.335
2019 Northey T, Norell J, Fouda AEA, Besley NA, Odelius M, Penfold TJ. Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. 22: 2667-2676. PMID 31464301 DOI: 10.1039/C9Cp03019K  0.305
2019 Eng J, Laidlaw BA, Penfold TJ. On the geometry dependence of tuned-range separated hybrid functionals. Journal of Computational Chemistry. 40: 2191-2199. PMID 31140200 DOI: 10.1002/jcc.25868  0.416
2019 Eng J, Laidlaw BA, Penfold TJ. On the geometry dependence of tuned-range separated hybrid functionals. Journal of Computational Chemistry. 40: 2191-2199. PMID 31140200 DOI: 10.1002/jcc.25868  0.765
2019 Northey T, Keane T, Eng J, Penfold TJ. Understanding the potential for efficient triplet harvesting with hot excitons. Faraday Discussions. PMID 31012872 DOI: 10.1039/C8Fd00174J  0.333
2019 Cao Y, Eng J, Penfold TJ. Excited State Intramolecular Proton Transfer Dynamics for Triplet Harvesting in Organic Molecules. The Journal of Physical Chemistry. A. PMID 30848598 DOI: 10.1021/acs.jpca.9b00813  0.386
2019 Nobuyasu RS, Ward JS, Gibson J, Laidlaw BA, Ren Z, Data P, Batsanov AS, Penfold TJ, Bryce MR, Dias FB. The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence Journal of Materials Chemistry C. 7: 6672-6684. DOI: 10.1039/C9Tc00720B  0.336
2019 Penfold TJ, Pápai M, Møller KB, Worth GA. Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method Computational and Theoretical Chemistry. 1160: 24-30. DOI: 10.1016/J.Comptc.2019.05.012  0.303
2018 Thompson S, Eng J, Penfold TJ. The intersystem crossing of a cyclic (alkyl)(amino) carbene gold (i) complex. The Journal of Chemical Physics. 149: 014304. PMID 29981553 DOI: 10.1063/1.5032185  0.335
2018 Pápai M, Simmermacher M, Penfold TJ, Møller KB, Rozgonyi T. How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations. Journal of Chemical Theory and Computation. 14: 3967-3974. PMID 29940108 DOI: 10.1021/Acs.Jctc.8B00135  0.334
2018 Dos Santos PL, Ward JS, Congrave DG, Batsanov AS, Eng J, Stacey JE, Penfold TJ, Monkman AP, Bryce MR. Triazatruxene: A Rigid Central Donor Unit for a D-A Thermally Activated Delayed Fluorescence Material Exhibiting Sub-Microsecond Reverse Intersystem Crossing and Unity Quantum Yield via Multiple Singlet-Triplet State Pairs. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 5: 1700989. PMID 29938177 DOI: 10.1002/Advs.201700989  0.767
2018 Penfold TJ, Dias FB, Monkman AP. The theory of thermally activated delayed fluorescence for organic light emitting diodes. Chemical Communications (Cambridge, England). 54: 3926-3935. PMID 29611582 DOI: 10.1039/c7cc09612g  0.356
2018 Penfold TJ, Gindensperger E, Daniel C, Marian CM. Spin-Vibronic Mechanism for Intersystem Crossing. Chemical Reviews. PMID 29558159 DOI: 10.1021/Acs.Chemrev.7B00617  0.484
2018 Capano G, Penfold TJ, Chergui M, Tavernelli I. Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach. Physical Chemistry Chemical Physics : Pccp. 19: 19590-19600. PMID 28368433 DOI: 10.1039/C7Cp00436B  0.397
2018 Huang R, Ward JS, Kukhta NA, Avó J, Gibson J, Penfold T, Lima JC, Batsanov AS, Berberan-Santos MN, Bryce MR, Dias FB. The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores Journal of Materials Chemistry C. 6: 9238-9247. DOI: 10.1039/C8Tc02987C  0.376
2017 Reinhard ME, Auböck G, Besley NA, Clark IP, Greetham GM, Hanson-Heine MWD, Horvath R, Murphy TS, Penfold TJ, Towrie M, George MW, Chergui M. Photoaquation Mechanism of Hexacyanoferrate(II) ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies. Journal of the American Chemical Society. PMID 28485597 DOI: 10.1021/Jacs.7B02769  0.331
2017 Etherington MK, Franchello F, Gibson J, Northey T, Santos J, Ward JS, Higginbotham HF, Data P, Kurowska A, Dos Santos PL, Graves DR, Batsanov AS, Dias FB, Bryce MR, Penfold TJ, et al. Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters. Nature Communications. 8: 14987. PMID 28406153 DOI: 10.1038/Ncomms14987  0.306
2017 Gibson J, Penfold TJ. Nonadiabatic coupling reduces the activation energy in thermally activated delayed fluorescence. Physical Chemistry Chemical Physics : Pccp. 19: 8428-8434. PMID 28286891 DOI: 10.1039/c7cp00719a  0.355
2017 Dias FB, Penfold TJ, Monkman AP. Photophysics of thermally activated delayed fluorescence molecules. Methods and Applications in Fluorescence. 5: 012001. PMID 28276340 DOI: 10.1088/2050-6120/aa537e  0.435
2017 Dias FB, Penfold TJ, Monkman AP. Photophysics of thermally activated delayed fluorescence molecules. Methods and Applications in Fluorescence. 5: 012001. PMID 28276340 DOI: 10.1088/2050-6120/aa537e  0.435
2017 Black FA, Clark CA, Summers GH, Clark IP, Towrie M, Penfold T, George MW, Gibson EA. Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 28262897 DOI: 10.1039/C6Cp05712H  0.309
2017 Northey T, Stacey J, Penfold TJ. The role of solid state solvation on the charge transfer state of a thermally activated delayed fluorescence emitter Journal of Materials Chemistry C. 5: 11001-11009. DOI: 10.1039/C7TC04099G  0.412
2016 Etherington MK, Gibson J, Higginbotham HF, Penfold TJ, Monkman AP. Revealing the spin-vibronic coupling mechanism of thermally activated delayed fluorescence. Nature Communications. 7: 13680. PMID 27901046 DOI: 10.1038/ncomms13680  0.385
2016 Gibson J, Monkman A, Penfold T. The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in TADF molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27338655 DOI: 10.1002/cphc.201600662  0.366
2016 Gibson J, Monkman A, Penfold T. The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in TADF molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27338655 DOI: 10.1002/cphc.201600662  0.366
2016 Pápai M, Vankó G, Rozgonyi T, Penfold TJ. High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics. The Journal of Physical Chemistry Letters. 7: 2009-14. PMID 27187868 DOI: 10.1021/acs.jpclett.6b00711  0.335
2016 Pápai M, Vankó G, Rozgonyi T, Penfold TJ. High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics. The Journal of Physical Chemistry Letters. 7: 2009-14. PMID 27187868 DOI: 10.1021/acs.jpclett.6b00711  0.335
2016 Pápai MI, Penfold TJ, Møller KB. Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex Journal of Physical Chemistry C. 120: 17234-17241. DOI: 10.1021/Acs.Jpcc.6B05023  0.334
2015 Capano G, Rothlisberger U, Tavernelli I, Penfold TJ. Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes. The Journal of Physical Chemistry. A. 119: 7026-37. PMID 26066845 DOI: 10.1021/Acs.Jpca.5B03842  0.362
2015 Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I. Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2127-33. PMID 26036986 DOI: 10.1002/Cphc.201500190  0.317
2015 Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I. Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2127-33. PMID 26036986 DOI: 10.1002/Cphc.201500190  0.317
2015 Penfold TJ. On Predicting the Excited-State Properties of Thermally Activated Delayed Fluorescence Emitters The Journal of Physical Chemistry C. 119: 13535-13544. DOI: 10.1021/ACS.JPCC.5B03530  0.373
2013 Penfold TJ, Karlsson S, Capano G, Lima FA, Rittmann J, Reinhard M, Rittmann-Frank MH, Braem O, Baranoff E, Abela R, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex. The Journal of Physical Chemistry. A. 117: 4591-601. PMID 23617226 DOI: 10.1021/Jp403751M  0.335
2013 El Nahhas A, van der Veen RM, Penfold TJ, Pham VT, Lima FA, Abela R, Blanco-Rodriguez AM, Záliš S, Vlček A, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer. The Journal of Physical Chemistry. A. 117: 361-9. PMID 23249289 DOI: 10.1021/Jp3106502  0.313
2011 Curchod BF, Campomanes P, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena. Chimia. 65: 330-3. PMID 21744687 DOI: 10.2533/Chimia.2011.330  0.362
2011 Curchod BF, Campomanes P, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena. Chimia. 65: 330-3. PMID 21744687 DOI: 10.2533/Chimia.2011.330  0.362
2010 Penfold TJ, Worth GA, Meier C. Local control of multidimensional dynamics. Physical Chemistry Chemical Physics : Pccp. 12: 15616-27. PMID 20571618 DOI: 10.1039/C003768K  0.587
2010 Minns RS, Parker DS, Penfold TJ, Worth GA, Fielding HH. Competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene. Physical Chemistry Chemical Physics : Pccp. 12: 15607-15. PMID 20532335 DOI: 10.1039/C001671C  0.334
2009 Penfold TJ, Worth GA. A model Hamiltonian to simulate the complex photochemistry of benzene II. The Journal of Chemical Physics. 131: 064303. PMID 19691384 DOI: 10.1063/1.3197555  0.667
2009 Parker DSN, Minns RS, Penfold TJ, Worth GA, Fielding HH. Ultrafast dynamics of the S1 excited state of benzene Chemical Physics Letters. 469: 43-47. DOI: 10.1016/J.Cplett.2008.12.069  0.379
2007 Penfold TJ, Worth GA. The photodissociation of ozone: a quasi-classical approach to a quantum dynamics problem. Journal of Molecular Graphics & Modelling. 26: 613-21. PMID 17337348 DOI: 10.1016/j.jmgm.2007.01.012  0.641
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