Publications
Peer Reviewed Publications
2024
O. Alexander, F. Egun, L. Rego, A Martinez-Gutierrez, D. Garratt, G. Cardenes, J.J. Nogueira, J.P. Lee, K. Zhao, R-P Wang, D. Ayuso, J.C.T. Barnard, S. Beauvarlet, P.H. Bucksbaum, D. Cesar, R. Coffee, J. Duris, L.J. Frasinski, N. Huse, K.M. Kowalczyk, K.A. Larsen, M. Matthews, S. Mukamel, J.T. O'Neal, T. Penfold, E. Thierstein, J.W.G. Tisch, J.R. Turner, J. Vogwell, T. Driver, N. Berrah, M-F Lin, G.L. Dakovski, S.P. Moeller, J.P. Cryan, A. Marinelli, A. Picón, J.P. Marangos. Attosecond Impulsive Stimulated X-ray Raman Scattering in Liquid Water. Adv. Science. 10:eadp0841 (2024).
S. Ahmad, J. Eng and T.J. Penfold. Conformation Control of Donor-Acceptor Molecules Using Non-covalent Interactions. J. Phys. Chem. A (2024).
S. Ahmad, J. Eng and T.J. Penfold. Towards the accurate simulations of multi-resonance emitters using mixed-reference spin-flip time-dependent density functional theory. Organic Electronics (2024).
M. Pascual-Borras, E. Arca, H. Yoshikawa, T.J. Penfold, P.G. Waddell and R. J. Errington. Mechanochemical Polyoxometalate Super-Reduction with Lithium Metal. J. Am. Chem. Soc. (2024).
T.J. Penfold and B.F.E. Curchod. Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra J Phys. Chem. A. (2024).
B. Vella, M.H. Fsadni, T. Pope, M. Giza, F. Angus, I. Shmarov, P.L. Lalaguna, M. Cariello, C. Wilson, M. Kadodwala, T. Penfold, P. Docampo and G. Cooke. Overcoming the mobility penalty introduced by dipole disorder in small-molecule HTM films. J. Mater. Chem. A (2024).
J.D. Elliott, V. Rogalev, N. Wilson, M. Duta, C.J. Reynolds, J. Filik, T.J. Penfold and S. Diaz-Moreno. Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy. J. Synchrotron Rad. 31: (2024)
R. T. Ash, K. Zhang, C. D. Rankine, J.T. Malme, T.J. Penfold, G.S. Girolamia and J. Vura-Weis Ligand-controlled alteration of nuclear trajectories during photoinduced intersystem crossing in bis-meridional FeII complexes. ChemRxiv
T.J. Penfold, L. Watson, C. Middleton, T. David, S. Verma, T. Pope, J. Kaczmarek and C.D. Rankine. Machine-Learning Strategies for the Accurate and Efficient Analysis of X-ray Spectroscopy. Machine Learning: Science and Technology 5:021001 (2024).
S. Kuila, H. Mianda-Salinas, J. Eng, C. Li, M.R. Bryce, T.J. Penfold and A.P. Monkman. Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence. Nature Communications 15: 9611 (2024).
K. Barlow, R. Phelps, J. Eng, T. Katayama, E. Sutcliffe, M. Coletta, E.K. Brechin, T.J. Penfold and J. Olof Johansson. Tracking nuclear motion in single-molecule magnets using femtosecond X-ray absorption spectroscopy. Nature Communications, 15:4043 (2024).
J. Eng, C. Rankine and T.J. Penfold. The Photochemistry of Rydberg Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics. J. Chem. Phys. 160: 154301 (2024).
C. Middleton, B.F.E. Curchod and T.J. Penfold. Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra. Physical Chemistry Chemical Physics (2024)
T. Pope, J. Eng, A. Monkman and T.J. Penfold. Spin-Vibronic Intersystem Crossing and Molecular Packing Effects in Heavy Atom Free Organic Phosphor J. Chem. Theory. Compute. (2024)
2023
E.A.A. Alkhudhayr, D. Sirbu, M. Fsadni, B. Vella, B.T. Muhammad, P.G. Waddell, M.R. Probert, T.J. Penfold, T. Hallam, E.A. Gibson and P. Docampo. Improving the conductivity of Amide-based Small Molecules through Enhanced Molecular packing and Their Application and Hold Transport Mediators in Perovskite Solar Cells. ACS. Appl. Energy. Mater. (2023)
L. Watson, T. Pope, R.M. Jay, A. Banerjee, P. Wernet, T.J. Penfold. A delta-learning strategy for interpretation of spectroscopic observables. Structural Dynamics 10:064101 (2023).
C. J. Milne, N. Nagornova, T. Pope, H-Y Chen, T. Rossi, J. Szlachetko, W. Gawelda, A. Britz, T. B. van Driel, L. Sala, S. Ebner, T. Katayama, S. H. Southworth, G. Doumy, A. M. March, C. S. Lehmann, M. Mucke, D. Iablonskyi, Y. Kumagai, G. Knopp, K. Motomura, T. Togashi, S. Owada, M. Yabashi, M. M. Nielsen, M. Pajek, K. Ueda, R. Abela, T. J. Penfold & M. Chergui. Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles. Structural Dynamics 10: 064501 (2023).
T. Pope and T.J. Penfold. Factors promoting hot-exciton formation during charge recombination in organic thin films. Physical Review Applied. 20:044046 (2023)
T. David, N. Aznan, K Garside and T.J. Penfold. Towards the Automatic Extraction of Structural Information from X-ray Absorption Spectra. Digital Discoveries. 2:1461-1470 (2023).
T.J. Penfold, J. O. Johansson and J. Eng. Towards understanding and controlling ultrafast dynamics in molecular photomagnets. Coord. Chem. Rev. 494:215346 (2023)
S. Verma, N. Aznan, K Garside and T.J. Penfold. Uncertainty Quantification of Spectral Predictions using Deep Neural Networks. Chem. Comm. 59:7100-7103 (2023).
N. Hill, M.V. Cowley, N. Gluck, M.H. Fsadni, W. Clarke, Y. Hu, M. Wolf, N. Healy, M. Freitag, T. Penfold, G. Richardson, A. Walker, P. Cameron, P. Docampo. Ionic accumulation as a diagnostic tool in perovskite solar cells: characterising band alignment with rapid voltage pulses. Adv. Mater. 2302146 (2023).
Z. Tan, Y. Li, Z. Zhang, T. Penfold, W. Shi, S. Yang and W. Zhang. A deep learning framework for predictions of excited state properties of light emissive molecules. New J. Chem. 47:9550-9554 (2023).
C. Middleton, C. Rankine, T.J. Penfold. An On-the-Fly Deep Neural Network for Simulating Time-Resolved Spectroscopy: Predicting the Ultrafast Ring Opening Dynamics of 1,2-Dithiane Phys. Chem. Chem. Phys. 25:13325-13334 (2023)
J. Eng, T.J. Penfold. Mind the GAP: Quantifying the Breakdown of the Linear Vibronic Coupling Hamiltonian. Phys. Chem. Chem. Phys. 25:7195-7204 (2023)
T. Pope, Y. Giret, M. Fsadni, P. Docampo, C. Groves, T.J. Penfold. Modelling the effect of dipole ordering on charge-carrier mobility in organic semiconductors. Organic Electronics 115:106760 (2023).
T. Katayama, T-K. Choi, D. Khakhulin, A.O. Dohn, C.J. Milne , G. Vance, Z. Németh, F.A. Lima, J. Szlachetko, T. Sato, S. Nozawa, S. Adach, M. Yabashi, T.J. Penfold, W. Gawelda, G. Levi. Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer. Chemical Science. 14:2572-2584 (2023).
A.R Marri, B.A. Marekha, T.J. Penfold, S. Haacke and P. C. Gros. Towards panchromatic Fe(II) NHC sensitisers via HOMO inversion. Inorganic Chemistry Frontiers. 10:118-126 (2023).
R.G Clarke, J. Weatherston, R.A. Taj-Aldeen, P.G. Waddell, W. McFarlane, T.J Penfold, J. Bogaerts, W. Herrebout, L. Mackenzie, R. Pal and M.J. Hall. Synthesis and Structural Diversification of CPL Active, Helically Chiral ‘Confused’ N,N,O,C-BODIPYs ChemPhotoChem 7:e202200194 (2023)
T.J. Penfold and J. Eng. Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence. ChemPhotoChem 7:e202200243 (2023).
P.L. dos Santos, D. de Sa Pereira, J. Eng, J.S. Ward, M.R. Bryce, T. J. Penfold and A.P. Monkman. Fine tuning the Photophysics of Donor-Acceptor (D-A3) Thermally Activated Delayed Fluorescence Emitters Using Isomerisation ChemPhotoChem 7:e202200248 (2023).
T.J. Penfold and C.D. Rankine A deep neural network for valence-to-core X-ray emission spectroscopy. Molecular Physics e2123406 (2023).
2022
E Rebollar, J Bañuelos, S de la Moya, J Eng, T Penfold, I Garcia-Moreno A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes Molecules 27, 4683 (2022).
Q. Gu, F. Chotard, J. Eng, A Reponen, I. Vitorica-Yrezabal, A. Woodward, T.J. Penfold, D. Credgington, M. Bochmann, A. Romanov.
Excited-State Lifetime Modulation by Twisted and Tiled Molecular Design in Carbene Metal-Amide Photoemitters. Chem. Mater. 34:7526-7542 (2022).
D. Garratt, L. Misiekis, D. Wood, E.W. Larsen, M. Matthews, O. Alexander, P. Ye, S. Jarosch, C. Ferchaud, C. Struber, A.S. Johnson, A.A. Bakulin, T.J. Penfold and J.P. Marangos. Direct observation of ultrafast exciton localisation in an organic semiconductor with soft X-ray transient absorption spectroscopy. Nature Communications 13:3414 (2022).
N. Algoazy, R.G. Clarke, T.J. Penfold, P.G. Waddell, M.R. Probert, R. Aerts, W. Herrebout, P. Stachelek, R. Pal, M.J. Hall and J.G. Knight. NIR Circularly Polarised Luminescence from Helically-Extended Chiral N,N,O,O-Boron Chelated Dipyrrmoethene. ChemPhotoChem 6:e202200090 (2022).
Z. Tan, Y. Li, Z. Zhang, X. Wu, T.J. Penfold, W. Shi and S. Yang. Efficient Adversarial Generation of Thermally Activated Delayed Fluorescence Molecules. 7:18179-18188 ACS Omega. (2022)
K. Barlow, J. Eng, I. Ivalo, M. Coletta, E.K> Brechin, T.J. Penfold and J. O. Johansson Photoinduced Jahn-Teller switch in Mn(III) terpyridine complexes Dalton Transactions 51:10751-10757 (2022)
O. El-Zubir, P Martinez, G. Dura, L. Al-Mahamad, T. Pope, T. J Penfold, L. Mackenzie, R. Pal, J. Moseley, F. Cucinotta, L. McGarry, B.R. Horrocks and A. Houlton. Circularly polarised luminescence in an RNA-based homochiral, self-repairing, coordination polymer hydrogel. J. Mater. Chem. C. 10:7329-7335 (2022).
L. Watson, C.D.Rankine and T.J.Penfold. Beyond Structural Insight: A Deep Neural Network for the Prediction of Pt L2/3-edge X-ray Absorption Spectra Phys. Chem. Chem. Phys. 22:9156-9167 (2022)
C.D.Rankine and T.J.Penfold. Accurate, Affordable and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network. Journal of Chemical Physics 156:164102 (2022)
S.A. Ahmad, J. Eng and T.J. Penfold. Rapid Predictions of the Colour Purity of Luminescent Organic Molecules. J. Mater. Chem. C. 10:4785-4794 (2022).
N. Davison, P.G. Waddell, C. Dixon, C. Wills, T.J. Penfold and E. Lu. A monomeric (Trimethylsilyl) methyl Lithium Complex: Synthesis, Structure, Decomposition and Preliminary Reactivity Studies. Dalton Transactions 51:10707-10713 (2022).
2021
B. Laidlaw, J. Eng, J. Wade, X. Shi, F. Salerno, M.J. Fuchter and T.J. Penfold. On the factors influencing the chiroptical response of conjugated polymer thin films. Chem. Comm. 57:9914-9917 (2021).
F. Hainer, N. Alagna, A. Reddy Marri, T.J. Penfold, P.C. Gros, S. Haack, T. Buckup. Vibrational Coherence Spectroscopy identifies Ultrafast Branching in an Iron(II) Sensitizer. J. Phys. Chem. Lett. 12:8560-8565 (2021).
J. Littlefair, D.J. Cole, T.J.Penfold. On assessing functional errors in density functional theory using atomisation energies and electric field gradients. Int. J. Quantum Chem. 121:e26799 (2021)
L. Yang, J.T. Horton, M.C. Payne, T.J. Penfold, D.J. Cole Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. J. Chem. Theory. Comput. 17:5021-5033 (2021)
E. Falbo, C.D. Rankine, T.J. Penfold On the analysis of X-ray absorption spectra of Polyoxometallates. Chem. Phys. Lett. 780:138893 (2021)
J. Eng and T.J. Penfold Open Questions on the Photophysics of Thermally Activated Delayed Fluorescence. Commun. Chem. 4:91 (2021).
N. Davison, E. Falbo, P.G. Waddell, T.J. Penfold and E. Lu. A Monomeric Methyllithium Complex: Synthesis and Structure. Chem. Comm. 57:6205-6208 (2021).
J. Greenfield, J Wade, J Brandt, X Shi, T.J. Penfold and M. Fuchter Pathways to increase the dissymmetry in the interaction of chiral light and chiral molecules. Chem. Sci. 12:8589-8602 (2021).
J. Shaikh, D. Congrave, A. Forster, A. Minotto, F. Cacialli, T.J.H. Hele, T.J. Penfold, H. Bronstein and T.M. Clarke. Intrinsic Photogeneration of long-lived charges in a donor-orthogonal acceptor conjugated polymer. Chem. Sci. 12:8165-8177 (2021).
M.M.M. Madkhali, C.D. Rankine and T.J.Penfold. Enhancing the Analysis of Disorder in X-ray Absorption Spectra: Application of Deep Neural Networks to T-jump-X-ray Probe Experiments Phys. Chem. Chem. Phys. 23:9259-9269 (2021).
P. Pander, R. Daniels, A.V. Zaytsev, A. Horn, A. Sil, T.J. Penfold, J.A.G. Williams, V.N. Kozhevnikov, F.B. Dias. Exceptionally Fast Radiative Decay of a Dinuclear Platinum Complex Through Thermally Activated Delayed Fluorescence. Chem. Sci. 12:6172-6180 (2021).
C.D. Rankine and T.J. Penfold Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics. J Phys. Chem. A. 125:4276-4293 (2021)
P. Rajamalli, F. Rizzi, W. Li, M. Jinks, A. Gupta, B.A. Laidlaw, I. Samuel, T.J. Penfold, S. Goldup and E. Zysman-Colman Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter Angew. Chem. Int. Ed. 60:12066-12073 (2021)
Y. Giret, J. Eng, T. Pope and T.J. Penfold. A Quantum Dynamics Study of the Hyperfluorescence Mechanism. J. Mater. Chem. C 9:1362-1369 (2021).
2020
J. Feng, A-P. M. Reponen, A.S. Ronanov, M. Linnolahti, M. Bochmann, N.C Greenham, T.J. Penfold and D. Credgington. Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene-Metal-Amide Emitters. Adv. Func. Mater. 2005438 (2020).
D. Kinschel et al. Femtosecond X-ray emission study of the spin cross-over dynamics in harm proteins. Nat. Comm. 11:4145 (2020).
E. Falbo and T.J. Penfold Redox Potentials of Polyoxometalates from Implicit Solvent Model and QM/MM Molecular Dynamics J. Phys. Chem. C 124:15045-15056 (2020).
M.M.M. Madkhali, C.D. Rankine and T.J.Penfold The Role of Structural Representation in the Performance of a Deep Neural Network for X-ray Spectroscopy. Molecules 25:2715 (2020).
C.D. Rankine, M.M.M. Madkhali and T.J.Penfold A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra. J. Phys. Chem. A 124:4263-4270 (2020).
J. Eng and T.J. Penfold Understanding and Design of Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation. The Chemical Record 20:831-856 (2020).
F. Liedy, J. Eng, R. McNab, R. Inglis, T.J. Penfold, E.K. Brechin and J.O. Johansson. Vibrational coherences in manganese singe-molecule magnets after ultrafast photoexcitation. Nature Chemistry DOI: 12:452-458 (2020).
J. Eng, S. Thompson, H. Goodwin, D. Credgington, T.J. Penfold. Competition between the Heavy Atom Effect and Vibronic Coupling in Donor-Bridge-Acceptor Organometallics. Phys. Chem. Chem. Phys. 22:4659-4667 (2020).
A. Miyagawa, J. Eng, T. Okada, Y. Inoue, T.J. Penfold, G. Fakuhara. Hydrostatic Pressure-Induced Spectral Variation of Reichardt's Dye: A Polarity/Pressure Dual Indicator. ACS Omega 5:897-903 (2020).
Y. Qu, S.W. Chee, M. Duchamp, S. Campbell, G. Zoppi, V. Barrioz, Y. Giret, T.J. Penfold, A. Chaturvedi, U. Mirsaidov, N.S. Beattie
Real-time electron nanoscopy of photovoltaic absorber formation from kesterite nanoparticle. ACS Appl. Energy Mater. 3:122-128 (2020)
T. Northey, J. Norell, A Fouda, N.A. Besley, M. Odelius and T.J. Penfold Ultrafast Nonadiabatic Dynamics Probed by Nitrogen K-edge Absorption Spectroscopy. Phys. Chem. Chem. Phys. 22:2667-2676 (202).
2019
M Pápai, T. Rozgonyi, TJ Penfold, MM Nielsen KB Møller Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics. J. Chem. Phys. 151:104307 (2019).
T. Katayama, T. Northey, W. Gawelda, C.J. Milne, G. Vankó, F.A. Lima, R. Bohinc, Z. Németh, S. Nozawa, T. Sato, D. Khakhulin, J. Szlachetko, T. Togashi, S. Owada, S. Adachi, C. Bressler, M. Yabashi and T.J. Penfold Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy Nat. Commun. 9:3606 (2018).
Editors Choice 2019
Y. Takeda, H. Mizuno, Y. Okada, M. Okazaki, S. Minakata, T.J. Penfold and G. Fukuhara. Hydrostatic Pressure Controlled Ratiometric Luminescence Responses of Dibenzo[a,j]phenazine-cored Mechanoluminophore. ChemPhotoChem 3:1203-1211 (2019).
J. Eng, J. Hagon, T.J. Penfold. D-A3 TADF Emitters: The Role of the Density of State for Achieving Faster Triplet Harvesting Rates. J. Mater. Chem. C 7:12942-12952 (2019).
Special Issue Emerging Investigators
L. Wan, J. Wade, F. Salerno, O. Arteaga, B. Laidlaw, X. Wang, T.J. Penfold, M.J. Fuchter and A.J. Campbell. Inverting the Handedness of Circularly Polarized Luminescence from Light Emitting Polymers Using Film Thickness. ACS Nano. 13:8099-810 (2019).
RS Nobuyasu, JS Ward, J Gibson, BA Laidlaw, Z Ren, P Data, AS Batsanov, TJ Penfold, MR Bryce, TJ Penfold and FB Dias. The Influence of Molecular Geometry on the Efficiency of Thermally Activated Delayed Fluorescence. J. Mater. Chem. C 7:6672-6684 (2019)
TJ Penfold, M Pápai, KB Møller and GA Worth Excited State Dynamics Initiated by an Electromagnetic Field within the Variational Multi-Configurational Gaussian (vMCG) method. Comput. Theor. Chem. 1160:24-30 (2019)
Special Issue on Nonadiabatic Dynamics
J Eng, BA Laidlaw and TJ Penfold On the Geometry Dependence of Tuned Range Separated Hybrid Functionals, J. Comp. Chem. https://doi.org/10.1002/jcc.25868 (2019).
Y Cao, J Eng, TJ Penfold Excited State Intramolecular Proton Transfer Dynamics for Triplet Harvesting in Organic Molecules. J. Phys. Chem. A. 123:2640-2649 (2019).
Invited as part of Emerging Investigators Edition.
T Northey, J Eng, T Keane, TJ Penfold Understanding the Potential for Efficient Triplet Harvesting with Hot Excitons. Faraday. Discussions. 216:395-413 (2019)
2018
T. Northey, J. Duffield and T.J. Penfold Non-equilibrium x-ray spectroscopy using direct quantum dynamics. J. Chem. Phys. 149:124107 (2018).
Editors Pick
R. Huang, J.S. Ward, N.A. Kukhta, J. Avó, J. Gibson, T.J. Penfold, J.C. Lima, A.S. Batsanov, M.N. Berberan-Santos, M.R. Bryce and F.B. Dias. The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores. J. Mater. Chemistry. C 6:9238 (2018).
S. Thompson, J. Eng and T.J. Penfold. The Intersystem Crossing of a Cyclic (alkyl)(amino) carbene gold (I) complex, J. Chem. Phys. 149:0143304 (2018)
M. Pápai, M. Simmermacher, T. J. Penfold, K. B. Møller, and T. Rozgonyi, How to Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations., J. Chem. Theory Comput., 14:3967 (2018).
T. Northey and T. J. Penfold, The intersystem crossing mechanism of an ultrapure blue organoboron emitter., Org. Electron., 59:45-48 (2018).
P. L. dos Santos, J. S. Ward, D. G. Congrave, A. S. Batsanov, J. Eng, J. E. Stacey, T. J. Penfold, A. P. Monkman and M. R. Bryce, Triazatruxene: A Rigid Central Donor Unit for a D–A3 Thermally Activated Delayed Fluorescence Material Exhibiting Sub‐Microsecond Reverse Intersystem Crossing and Unity Quantum Yield via Multiple Singlet–Triplet State Pairs., Adv. Sci., 1700989 (2018).
T. J. Penfold, E. Gindensperger, C. Daniel and C. M. Marian, Spin-Vibronic Mechanism for Intersystem Crossing., Chem. Rev., 118:6975 (2018).
T. J. Penfold, F. Diaz and A. Monkman, The Theory of Thermally Activated Delayed Fluorescence for Organic Light Emitting Diodes., Chem. Commun., 54: 3926 - 3935 (2018).
2nd Most Accessed Article in 2018.
P. Pander, R. Bulmer, R. Martinscroft, S. Thompson, F. W. Lewis, T. J. Penfold, F. B. Dias, and V. N. Kozhevnikov, 1,2,4-Triazines in the Synthesis of Bipyridine Bisphenolate ONNO Ligands and Their Highly Luminescent Tetradentate Pt(II) Complexes for Solution-Processable OLEDs. Inorg. Chem. 57:3825-3832 (2018).
T.J. Penfold, J. Szlachetko, F. G. Santomauro, A. Britz, W. Gawelda, G. Doumy, A.M. March, S.H. Southworth, J. Rittmann, R. Abela, M. Chergui and C.J. Milne. Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy. Nat. Commun. 9:478 (2018).
2017
G. Copper, C. Medcraft, J.D. Littlefair, T.J. Penfold and N.R Walker. Halogen bonding properties of 4-iodopyrazole and 4-bromopyrazole explored by rotational spectroscopy and ab initio calculations. J. Chem. Phys. 147:214303 (2017).
T. Northey, J.E. Stacey and T.J.Penfold. The Role of Solid State Solvation on the Charge Transfer State of Thermally Activated Delayed Fluorescence Emitters. J. Mater Chem. C 5:11001-11009 (2017).
R. Clarke, Kin Lok Ho, Abdulrahman Abdullah Alsimaree, O.J. Woodford, P. Waddell, J. Bogaerts, W. Herrebout, J Knight, R. Pal, T.J. Penfold and M.J. Hall. Circularly Polarised Luminescence from Helically Chiral'Confused'N, N, O, C‐Boron‐Chelated Dipyrromethenes (BODIPYs). ChemPhotoChem. 1:513-517 (2017).
G. Lamming, J. Kolokotroni, T. Harrison, T.J. Penfold, W. Clegg, P.G. Waddell, MR Probert and A. Houlton. Structural Diversity and Argentophilic Interactions in 1-D Silver-based Coordination Polymers. Crystal Growth & Design. 17:5753-5763 (2017).
R. Huang, J. Avó, T. Northey, E. Chaning-Pearce, P. Lays dos Santos, J.S. Ward, P. Data, M. Etherington, M.A Fox, T.J. Penfold, M.N. Berberan-Santos, J. C. Carlos Lima, M.R. Bryce and F.B Dias. The Contributions of Molecular Vibrations and Higher Triplet Levels to the Intersystem Crossing Mechanism in Metal-Free Organic Emitters. J. Mater Chem. C. 5:6269-6280 (2017).
2017 Hot Article
M.E. Reinhard, G. Auböck, N. A. Besley, I. P Clark, G. M. Greetham, M.W.D. Hanson-Heine, R. Horvath, T. S. Murphy, T.J. Penfold, M. Towrie, M. W. George, and M. Chergui. Photoaquation Mechanism of Hexacyanoferrate(II) ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies. J. Am. Chem. Soc. 139:7335-7347 (2017).
M.K. Etherington, F. Franchello, J. Gibson, T Northey, J. Santos, J.S. Ward, H.F. Higginbotham, P. Data, A. Kurowska, P.L. Dos Santos, D.R. Graves, A.S. Batsanov, F.B. Dias, M.R. Bryce, T.J. Penfold and A.P. Monkman. Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters. Nature Communications 8:14987 (2017).
TJ Penfold*, Accelerating Direct Quantum Dynamics using Graphical Processing Units. Physical Chemistry Chemical Physics 19:19601-19608 (2017).
G. Capano, TJ Penfold*, M. Chergui and I. Tavernelli. Photophysics of a Copper Phenanthroline Elucidated by Trajectory and Wavepacket-based Quantum Dynamics: A Synergetic Approach. Physical Chemistry Chemical Physics 19:19590-19600 (2017).
J Gibson and TJ Penfold*. Nonadiabatic Coupling Reduces the Activation Energy in Thermally Activated Delayed Fluorescence. Physical Chemistry Chemical Physics 19:8428-8434 (2017)
F Dias, TJ Penfold and AP Monkman. Photophysics of Thermally Activated Delayed Fluorescence Molecules. Methods and Application in Fluorescence 5:012001 (2017).
Most Read Article June 2017
FA Black, C Clark, GH Summers, IP Clark, M Towrie, TJ Penfold, MW George and E. Gibson. Investigating Interfacial Electron Transfer in Dye-Sensitized NiO using Vibrational Spectroscopy. Physical Chemistry Chemical Physics 19:7877-7885 (2017).
L. Currie, J. Fernandez-Cestau, L. Rocchigiani, B Bertrand, SJ Lancaster, DL Hughes, H Duckworth, STE Jones, D. Credgington, TJ Penfold* M. Bochmann. Luminescent Gold(III) Thiolates: Supramolecular Interactions Trigger and Control Switchable Photoemissions from Bimolecular Excited States. Chemistry A European Journal. 23:105-113 (2017).
2016
M.K. Etherington, J. Gibson, H.F. Higginbotham, T.J. Penfold and A.P. Monkman. Revealing the spin-vibronic mechanism of thermally activated delayed fluorescence. Nature Communications 7:13680 (2016).
5th Most Read and >33,000 View, June 2017
J. Szlachetko, J. Hoszowska, J-C Dousse, M Nachtegaal, W Błachucki, Y Kayser, J Sà, M Messerschmidt, S Boutet, G.J. Williams, C David, G Smolentsev, J.A. van Bokhoven, B.D. Patterson, T.J. Penfold, G. Knopp, M. Pajek, R. Abela and C.J. Milne. Establishing nonlinearity thresholds with ultraintense X-ray pulses. Scientific Reports 6:33292 (2016).
M. Pápái, TJ Penfold and KB Møller The Effect of tert-Butyl Functionalisation on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex. J. Phys. Chem. C 120:17234-17241 (2016).
J. Gibson, A.P. Monkman and T.J. Penfold* The Importance of Vibronic Coupling for Efficient Reserve Intersystem Crossing in TADF Molecules. ChemPhysChem 17 2956–2961 (2016).
2nd Most Accessed of ChemPhysChem in 2016.
Most Accessed of ChemPhysChem in March, April, May 2017.
T.J Penfold*, M. Pápai, T. Rozgonyi, K.B. Møller and G Vankó, Probing Spin Vibronic Dynamics Using Femtosecond X-ray Spectroscopy, Faraday Discussion 194:731-746 (2016).
M. Pápai, G Vankó, T. Rozgonyi and T.J. Penfold*. High Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics Journal of Physical Chemistry Letters 7:2009:2014, 2016.
J. Czapla-Masztafiak, J. Szlachetko, C.J. Milne, E Lipiec, J. Sa, T.J. Penfold, T Huthwelker, C Borca, R Abela, and W.M. Kwiatek Investigating DNA Radiation Damage Using X-Ray Absorption Spectroscopy Biophysical Journal 110:1304–1311, 2016.
2015
M. Silatani, F.A. Lima, T.J. Penfold, J. Rittmann, H. Rittmann-Frank, C. Borca, D. Grolimund, C.J. Milne, M. Chergui Element-selective probing of the NO binding kinetics in Myoglobin: A picosecond X-ray absorption study at the Fe K-edge.Proceedings of the National Academy of Sciences 112:12922–12927, 2015.
J. Fernandez-Cestau, B. Bertrand, M. Blaya, G. Jones, T.J. Penfold* , M. Bochmann, Synthesis and Luminescence Modulation of Pyrazine-Based Gold(III) Pincer Complexes. Chem. Comm. 51: 16629-16632, 2015.
G. Capano, C.J. Milne M. Chergui, U. Rothlisberger, I.Tavernelli and T.J. Penfold* Probing Wavepacket Dynamics using Ultrafast X-ray Spectroscopy. J. Phys. B 48:214001 (2015).
Editors Choice 2015.
KH. Kim, J. Kim, KY. Oang, JH. Lee, D. Grolimund, CJ. Milne, TJ. Penfold, SL. Johnson, A. Galler, TW. Kim, JG. Kim, D. Suh, J. Moon, J. Kim, K. Hong, L. Guerin, TK. Kim, M. Wulff, C. Bressler, H. Ihee. Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy Phys. Chem. Chem. Phys. 17:23298-23302 (2015).
G. Capano, U. Rothlisberger, I. Tavernelli and T.J. Penfold* A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes J. Phys. Chem. A. 119: 7026-7037 (2015).
T.J. Penfold*, On Predicting the Excited state Properties of Thermally Activated Delay Fluorescence. J. Phys. Chem. C 119: 13535-13544 (2015).
B.F.E Curchod, T.J. Penfold*, U. Rothlisberger and I. Tavernelli, Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.Chemphyschem, 16:2026 (2015).
R.M. van der Veen, T.J. Penfold and A.H. Zewail. Ultrafast core-loss spectroscopy in four-dimensional electron microscopy.Structural Dynamics, 2:024302 (2015).
Most Accessed of Structural Dynamics 2015.
2014
G. Capano, M. Chergui, U. Rothlisberger, I. Tavernelli, and T.J. Penfold* A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline. J. Phys. Chem. A 118: 9861-9869 (2014).
C.J. Milne, T.J. Penfold, and M. Chergui. Recent experimental and theoretical developments in time-resolved X-ray spectroscopies. Coord. Chem. Rev. 277-278, 44-68 (2014).
F Franco de Carvalho, B.F.E. Curchod, T. J. Penfold and I. Tavernelli. Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation. J. Chem. Phys. 140, 144103 (2014).
M.H. Rittmann-Frank, CJ. Milne, J Rittmann, M Reinhard, T.J. Penfold and M. Chergui. Mapping of the Photoinduced Electron Traps in TiO2 by Picosecond X-ray Absorption Spectroscopy.Angew. Chem. Int. Ed. 53:5858 (2014).
Gloria Capano T.J. Penfold*, U. Rothlisberger and I. Tavernelli A Vibronic Coupling Hamiltonian to describe the ultrafast excited state dynamics of a Cu(I)-Phenanthroline complex. Chimia 68, 227-230 (2014).
M. Reinhard, T. J. Penfold, F.A Lima, J. Rittmann, M.H. Rittmann-Frank, R. Abela, I. Tavernelli, U. Rothlisberger, C.J. Milne and M. Chergui. Photooxidation and photoaquation of iron hexacyanide in aqueous solutions: A picosecond X-ray absorption study. Structural Dynamics. 1, 024901 (2014)
T. Rossi, T.J. Penfold, M.H. Rittmann-Frank, M. Reinhard, J. Rittmann, C. N. Borca, D. Grolimund, C.J. Milne and M. Chergui. Characterizing the Structure and Defect Concentration of ZnO Nanoparticles in a Colloidal Solution J. Phys. Chem. C 118, 19422-19430 (2014).
F. Zamponi, TJ Penfold, M Nachtegaal, A. Lubcke, J Rittmann, C.J. Milne, M. Chergui, and JA. van Bokhoven Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy. Phys. Chem. Chem. Phys. 16:23157- 23163 (2014).
T. J. Penfold, M. Reinhard, M.H. Rittmann-Frank, I. Tavernelli, U. Rothlisberger, C.J. Milne, P. Glatzel, and M. Chergui. An X-ray absorption study of solvent effects on the ferrous and ferric hexacyanide anions. J. Phys. Chem. A 118:411-9418 (2014).
F.A. Lima, T.J. Penfold, R. M. van der Veen, M. Reinhard, R. Abela, I. Tavernelli, U. Rothlisberger, M. Benfatto, C.J. Milne, and M. Chergui. Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy. Phys. Chem. Chem. Phys. 16:1617-1631 (2014).
2013
T.J. Penfold, I. Tavernelli, M. Doemer, R. Abela, U. Rothlisberger and M. Chergui. Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation. Chem. Phys. 410, 25-30 (2013)
T.J. Penfold*, I. Tavernelli, C.J. Milne, M. Reinhard, A. El Nahhas, R. Abela, U. Rothlisberger and M. Chergui. A wavelet analysis for the X-ray absorption spectra of molecules. J. Chem. Phys. 138, 014104 (2013)
A El Nahhas, R. M. van der Veen, T.J. Penfold, V. T. Pham, F. A. Lima, R. Abela, A.M Blanco-Rodriguez, S. Zális, A. Vlcek, I. Tavernelli, U. Rothlisberger, C.J. Milne and M. Chergui. X-ray Absorption Spectroscopy of Ground and Excited Rhenium-Carbonyl-Diimine Complexes: Evidence for a Two-Center Electron Transfer. J. Phys. Chem. A 117:361-369 (2013).
T.J. Penfold, I. Tavernelli, C.J. Milne, and M. Chergui. Hydrophobicity with atomic resolution: Steady state and ultrafast X-ray absorption and molecular dynamics studies. Pure and Applied Chemistry 85, 53-60 (2013).
T.J. Penfold, C.J. Milne, and M. Chergui. Recent advances in ultrafast X-ray absorption spectroscopy of liquids. Adv. Chem. Phys. 153, 1-41 (2013).
B.F.E. Curchod, T.J. Penfold*, U. Rothlisberger, and I. Tavernelli. Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. Chimia 67, 218-222 (2013).
T. J. Penfold, S. Karlsson, G. Capano F.A Lima, M. Reinhard, M.H. Rittmann-Frank, J. Rittmann, O. Braem, R. Abela, E. Baranoff, I. Tavernelli, U. Rothlisberger, C.J. Milne and M. Chergui. Solvent induced luminescence quenching: Static and time-resolved X-ray absorption spectroscopy of a Copper(I) phenanthroline complex. J. Phys. Chem. A. 117, 4591-4601 (2013).
G. Capano, T.J. Penfold*, N.A. Besley, C.J. Milne, M. Reinhard, H. Rittmann-Frank, P. Glatzel, R. Abela, U. Rothlisberger, M. Chergui and I. Tavernelli. The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+ Chem. Phys. Lett. 580, 179-184 (2013).
B.F.E. Curchod, T.J. Penfold, U. Rothlisberger and I. Tavernelli. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory Cent. Eur. J. Phys. 11,1059-1065 (2013).
2012
O. Braem, T.J. Penfold, A. Cannizzo and M. Chergui. Femtosecond Fluorescence Study of Vibrational Relaxation and Cooling dynamics of UV dyes. Phys. Chem. Chem. Phys. 14:3513-3519 (2012).
T.J. Penfold*, R. Spesyvtsev, O.M. Kirby, D.S.N. Parker, R.S. Minns, R. Spesyvtsev, H.H. Fielding, and G. A. Worth. Quantum dynamics of the complex photochemistry of benzene in the channel 3 region. J. Chem. Phys. 137,204310 (2012).
B. Mansart, M.J.G. Cottet, T.J. Penfold, S.B. Dugdale, R. Tediosi, M. Chergui, and F. Carbone. Evidence of the Peierls transition in three-dimensional charge density wave solids. Proc. Natl. Acad. Sci. U.S.A. 109:5603-5608 (2012).
T.J. Penfold, B.F.E. Curchod, I. Tavernelli, R. Abela, U. Rothlisberger and M. Chergui. Simulations of X-ray absorption spectra: the effect of the solvent. Phys. Chem. Chem. Phys. 14,9444-9450 (2012).
T.J. Penfold*, I Tavernelli, R Abela, M Chergui and U. Rothlisberger. Ultrafast anisotropic X-ray scattering in the condensed phase New. J. Phys. 14,113002 (2012).
2011
C.J. Milne, R.M. van der Veen, V.T. Pham, F.A. Lima, H. Rittmann-Frank, M. Reinhard, F van Mourik, S Karlsson, T.J. Penfold, and M. Chergui. Ultrafast X-ray absorption studies of the structural dynamics of molecular and biological systems in solution. Chimia, 65, 303-307 (2011).
B.F.E. Curchod, P.C. Campomanes, A. Laktionov, M. Neri, T.J. Penfold, S. Vanni, I. Tavernelli, and U Rothlisberger. Mixed Quantum mechanical/Molecular mechanical (QMMM) simulations of adibatic and nonadiabatic ultrafast phenomena Chimia, 65, 330-333 (2011).
E Brunk, N Ashari, P Athri, P Campomanes, B.F.E. Curchod, P Diamantis, M Doemer, J Garrec, A Laktionov, M Micciarelli, M Neri, G Palermo, T.J. Penfold, S Vanni, I Tavernelli, and U Rothlisberger. Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems Chimia, 65, 667-671 (2011).
V.T. Pham, T.J. Penfold, R.M. van der Veen, F. Lima, A. el Nahhas, S.L. Johnson, P. Beaud, R. Abela, C. Bressler, I. Tavernelli, C.J. Milne, and M. Chergui Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution. J. Am. Chem. Soc. 133:12740-12748 (2011).
B.F.E. Curchod, T.J. Penfold*, U. Rothlisberger, and I. Tavernelli Local control theory in trajectory-based nonadiabatic dynamics Phys. Rev. A. 84:042507 (2011).
2010
T.J. Penfold and G.A. Worth. The effect of molecular distortions on spin orbit coupling in simple hydrocarbons. Chem. Phys. 375:58-66 (2010).
T.J. Penfold, G.A. Worth and C. Meier. Local Control of multidimensional dynamics. Phys. Chem. Chem. Phys. 12:15616-15627 (2010).
R.S. Minns, D.S.N. Parker, T.J. Penfold, G.A. Worth, and H.H. Fielding Competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene. Phys. Chem. Chem. Phys. 12:15607-15615 (2010).
2009
T.J. Penfold and G.A. Worth A model Hamiltonian to simulate the complex photochemistry of benzene. J. Chem. Phys. 131:064303 (2009).
D.S.N. Parker, R.S. Minns, T.J. Penfold G.A. Worth, H. H. Fielding Ultrafast dynamics of the S1 excited state of benzene. Chem. Phys. Lett. 469:43-47 (2009)
2007
T. J. Penfold and G. A. Worth The Photodissociation of ozone: A quasi classical approach to a quantum mechanical problem. Journal of Molecular Graphics and Modelling 26:613-621 (2007).
Book Chapters
“Theoretical Approaches” in High-Resolution XAS/XES: Analyzing Electronic Structures of Catalysts. CRC Press. Editor: Dr. J Sa
“Photochemistry” in White Book of FELs. European FEL Society (2015).
2024
O. Alexander, F. Egun, L. Rego, A Martinez-Gutierrez, D. Garratt, G. Cardenes, J.J. Nogueira, J.P. Lee, K. Zhao, R-P Wang, D. Ayuso, J.C.T. Barnard, S. Beauvarlet, P.H. Bucksbaum, D. Cesar, R. Coffee, J. Duris, L.J. Frasinski, N. Huse, K.M. Kowalczyk, K.A. Larsen, M. Matthews, S. Mukamel, J.T. O'Neal, T. Penfold, E. Thierstein, J.W.G. Tisch, J.R. Turner, J. Vogwell, T. Driver, N. Berrah, M-F Lin, G.L. Dakovski, S.P. Moeller, J.P. Cryan, A. Marinelli, A. Picón, J.P. Marangos. Attosecond Impulsive Stimulated X-ray Raman Scattering in Liquid Water. Adv. Science. 10:eadp0841 (2024).
S. Ahmad, J. Eng and T.J. Penfold. Conformation Control of Donor-Acceptor Molecules Using Non-covalent Interactions. J. Phys. Chem. A (2024).
S. Ahmad, J. Eng and T.J. Penfold. Towards the accurate simulations of multi-resonance emitters using mixed-reference spin-flip time-dependent density functional theory. Organic Electronics (2024).
M. Pascual-Borras, E. Arca, H. Yoshikawa, T.J. Penfold, P.G. Waddell and R. J. Errington. Mechanochemical Polyoxometalate Super-Reduction with Lithium Metal. J. Am. Chem. Soc. (2024).
T.J. Penfold and B.F.E. Curchod. Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra J Phys. Chem. A. (2024).
B. Vella, M.H. Fsadni, T. Pope, M. Giza, F. Angus, I. Shmarov, P.L. Lalaguna, M. Cariello, C. Wilson, M. Kadodwala, T. Penfold, P. Docampo and G. Cooke. Overcoming the mobility penalty introduced by dipole disorder in small-molecule HTM films. J. Mater. Chem. A (2024).
J.D. Elliott, V. Rogalev, N. Wilson, M. Duta, C.J. Reynolds, J. Filik, T.J. Penfold and S. Diaz-Moreno. Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy. J. Synchrotron Rad. 31: (2024)
R. T. Ash, K. Zhang, C. D. Rankine, J.T. Malme, T.J. Penfold, G.S. Girolamia and J. Vura-Weis Ligand-controlled alteration of nuclear trajectories during photoinduced intersystem crossing in bis-meridional FeII complexes. ChemRxiv
T.J. Penfold, L. Watson, C. Middleton, T. David, S. Verma, T. Pope, J. Kaczmarek and C.D. Rankine. Machine-Learning Strategies for the Accurate and Efficient Analysis of X-ray Spectroscopy. Machine Learning: Science and Technology 5:021001 (2024).
S. Kuila, H. Mianda-Salinas, J. Eng, C. Li, M.R. Bryce, T.J. Penfold and A.P. Monkman. Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence. Nature Communications 15: 9611 (2024).
K. Barlow, R. Phelps, J. Eng, T. Katayama, E. Sutcliffe, M. Coletta, E.K. Brechin, T.J. Penfold and J. Olof Johansson. Tracking nuclear motion in single-molecule magnets using femtosecond X-ray absorption spectroscopy. Nature Communications, 15:4043 (2024).
J. Eng, C. Rankine and T.J. Penfold. The Photochemistry of Rydberg Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics. J. Chem. Phys. 160: 154301 (2024).
C. Middleton, B.F.E. Curchod and T.J. Penfold. Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra. Physical Chemistry Chemical Physics (2024)
T. Pope, J. Eng, A. Monkman and T.J. Penfold. Spin-Vibronic Intersystem Crossing and Molecular Packing Effects in Heavy Atom Free Organic Phosphor J. Chem. Theory. Compute. (2024)
2023
E.A.A. Alkhudhayr, D. Sirbu, M. Fsadni, B. Vella, B.T. Muhammad, P.G. Waddell, M.R. Probert, T.J. Penfold, T. Hallam, E.A. Gibson and P. Docampo. Improving the conductivity of Amide-based Small Molecules through Enhanced Molecular packing and Their Application and Hold Transport Mediators in Perovskite Solar Cells. ACS. Appl. Energy. Mater. (2023)
L. Watson, T. Pope, R.M. Jay, A. Banerjee, P. Wernet, T.J. Penfold. A delta-learning strategy for interpretation of spectroscopic observables. Structural Dynamics 10:064101 (2023).
C. J. Milne, N. Nagornova, T. Pope, H-Y Chen, T. Rossi, J. Szlachetko, W. Gawelda, A. Britz, T. B. van Driel, L. Sala, S. Ebner, T. Katayama, S. H. Southworth, G. Doumy, A. M. March, C. S. Lehmann, M. Mucke, D. Iablonskyi, Y. Kumagai, G. Knopp, K. Motomura, T. Togashi, S. Owada, M. Yabashi, M. M. Nielsen, M. Pajek, K. Ueda, R. Abela, T. J. Penfold & M. Chergui. Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles. Structural Dynamics 10: 064501 (2023).
T. Pope and T.J. Penfold. Factors promoting hot-exciton formation during charge recombination in organic thin films. Physical Review Applied. 20:044046 (2023)
T. David, N. Aznan, K Garside and T.J. Penfold. Towards the Automatic Extraction of Structural Information from X-ray Absorption Spectra. Digital Discoveries. 2:1461-1470 (2023).
T.J. Penfold, J. O. Johansson and J. Eng. Towards understanding and controlling ultrafast dynamics in molecular photomagnets. Coord. Chem. Rev. 494:215346 (2023)
S. Verma, N. Aznan, K Garside and T.J. Penfold. Uncertainty Quantification of Spectral Predictions using Deep Neural Networks. Chem. Comm. 59:7100-7103 (2023).
N. Hill, M.V. Cowley, N. Gluck, M.H. Fsadni, W. Clarke, Y. Hu, M. Wolf, N. Healy, M. Freitag, T. Penfold, G. Richardson, A. Walker, P. Cameron, P. Docampo. Ionic accumulation as a diagnostic tool in perovskite solar cells: characterising band alignment with rapid voltage pulses. Adv. Mater. 2302146 (2023).
Z. Tan, Y. Li, Z. Zhang, T. Penfold, W. Shi, S. Yang and W. Zhang. A deep learning framework for predictions of excited state properties of light emissive molecules. New J. Chem. 47:9550-9554 (2023).
C. Middleton, C. Rankine, T.J. Penfold. An On-the-Fly Deep Neural Network for Simulating Time-Resolved Spectroscopy: Predicting the Ultrafast Ring Opening Dynamics of 1,2-Dithiane Phys. Chem. Chem. Phys. 25:13325-13334 (2023)
J. Eng, T.J. Penfold. Mind the GAP: Quantifying the Breakdown of the Linear Vibronic Coupling Hamiltonian. Phys. Chem. Chem. Phys. 25:7195-7204 (2023)
T. Pope, Y. Giret, M. Fsadni, P. Docampo, C. Groves, T.J. Penfold. Modelling the effect of dipole ordering on charge-carrier mobility in organic semiconductors. Organic Electronics 115:106760 (2023).
T. Katayama, T-K. Choi, D. Khakhulin, A.O. Dohn, C.J. Milne , G. Vance, Z. Németh, F.A. Lima, J. Szlachetko, T. Sato, S. Nozawa, S. Adach, M. Yabashi, T.J. Penfold, W. Gawelda, G. Levi. Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer. Chemical Science. 14:2572-2584 (2023).
A.R Marri, B.A. Marekha, T.J. Penfold, S. Haacke and P. C. Gros. Towards panchromatic Fe(II) NHC sensitisers via HOMO inversion. Inorganic Chemistry Frontiers. 10:118-126 (2023).
R.G Clarke, J. Weatherston, R.A. Taj-Aldeen, P.G. Waddell, W. McFarlane, T.J Penfold, J. Bogaerts, W. Herrebout, L. Mackenzie, R. Pal and M.J. Hall. Synthesis and Structural Diversification of CPL Active, Helically Chiral ‘Confused’ N,N,O,C-BODIPYs ChemPhotoChem 7:e202200194 (2023)
T.J. Penfold and J. Eng. Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence. ChemPhotoChem 7:e202200243 (2023).
P.L. dos Santos, D. de Sa Pereira, J. Eng, J.S. Ward, M.R. Bryce, T. J. Penfold and A.P. Monkman. Fine tuning the Photophysics of Donor-Acceptor (D-A3) Thermally Activated Delayed Fluorescence Emitters Using Isomerisation ChemPhotoChem 7:e202200248 (2023).
T.J. Penfold and C.D. Rankine A deep neural network for valence-to-core X-ray emission spectroscopy. Molecular Physics e2123406 (2023).
2022
E Rebollar, J Bañuelos, S de la Moya, J Eng, T Penfold, I Garcia-Moreno A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes Molecules 27, 4683 (2022).
Q. Gu, F. Chotard, J. Eng, A Reponen, I. Vitorica-Yrezabal, A. Woodward, T.J. Penfold, D. Credgington, M. Bochmann, A. Romanov.
Excited-State Lifetime Modulation by Twisted and Tiled Molecular Design in Carbene Metal-Amide Photoemitters. Chem. Mater. 34:7526-7542 (2022).
D. Garratt, L. Misiekis, D. Wood, E.W. Larsen, M. Matthews, O. Alexander, P. Ye, S. Jarosch, C. Ferchaud, C. Struber, A.S. Johnson, A.A. Bakulin, T.J. Penfold and J.P. Marangos. Direct observation of ultrafast exciton localisation in an organic semiconductor with soft X-ray transient absorption spectroscopy. Nature Communications 13:3414 (2022).
N. Algoazy, R.G. Clarke, T.J. Penfold, P.G. Waddell, M.R. Probert, R. Aerts, W. Herrebout, P. Stachelek, R. Pal, M.J. Hall and J.G. Knight. NIR Circularly Polarised Luminescence from Helically-Extended Chiral N,N,O,O-Boron Chelated Dipyrrmoethene. ChemPhotoChem 6:e202200090 (2022).
Z. Tan, Y. Li, Z. Zhang, X. Wu, T.J. Penfold, W. Shi and S. Yang. Efficient Adversarial Generation of Thermally Activated Delayed Fluorescence Molecules. 7:18179-18188 ACS Omega. (2022)
K. Barlow, J. Eng, I. Ivalo, M. Coletta, E.K> Brechin, T.J. Penfold and J. O. Johansson Photoinduced Jahn-Teller switch in Mn(III) terpyridine complexes Dalton Transactions 51:10751-10757 (2022)
O. El-Zubir, P Martinez, G. Dura, L. Al-Mahamad, T. Pope, T. J Penfold, L. Mackenzie, R. Pal, J. Moseley, F. Cucinotta, L. McGarry, B.R. Horrocks and A. Houlton. Circularly polarised luminescence in an RNA-based homochiral, self-repairing, coordination polymer hydrogel. J. Mater. Chem. C. 10:7329-7335 (2022).
L. Watson, C.D.Rankine and T.J.Penfold. Beyond Structural Insight: A Deep Neural Network for the Prediction of Pt L2/3-edge X-ray Absorption Spectra Phys. Chem. Chem. Phys. 22:9156-9167 (2022)
C.D.Rankine and T.J.Penfold. Accurate, Affordable and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network. Journal of Chemical Physics 156:164102 (2022)
S.A. Ahmad, J. Eng and T.J. Penfold. Rapid Predictions of the Colour Purity of Luminescent Organic Molecules. J. Mater. Chem. C. 10:4785-4794 (2022).
N. Davison, P.G. Waddell, C. Dixon, C. Wills, T.J. Penfold and E. Lu. A monomeric (Trimethylsilyl) methyl Lithium Complex: Synthesis, Structure, Decomposition and Preliminary Reactivity Studies. Dalton Transactions 51:10707-10713 (2022).
2021
B. Laidlaw, J. Eng, J. Wade, X. Shi, F. Salerno, M.J. Fuchter and T.J. Penfold. On the factors influencing the chiroptical response of conjugated polymer thin films. Chem. Comm. 57:9914-9917 (2021).
F. Hainer, N. Alagna, A. Reddy Marri, T.J. Penfold, P.C. Gros, S. Haack, T. Buckup. Vibrational Coherence Spectroscopy identifies Ultrafast Branching in an Iron(II) Sensitizer. J. Phys. Chem. Lett. 12:8560-8565 (2021).
J. Littlefair, D.J. Cole, T.J.Penfold. On assessing functional errors in density functional theory using atomisation energies and electric field gradients. Int. J. Quantum Chem. 121:e26799 (2021)
L. Yang, J.T. Horton, M.C. Payne, T.J. Penfold, D.J. Cole Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. J. Chem. Theory. Comput. 17:5021-5033 (2021)
E. Falbo, C.D. Rankine, T.J. Penfold On the analysis of X-ray absorption spectra of Polyoxometallates. Chem. Phys. Lett. 780:138893 (2021)
J. Eng and T.J. Penfold Open Questions on the Photophysics of Thermally Activated Delayed Fluorescence. Commun. Chem. 4:91 (2021).
N. Davison, E. Falbo, P.G. Waddell, T.J. Penfold and E. Lu. A Monomeric Methyllithium Complex: Synthesis and Structure. Chem. Comm. 57:6205-6208 (2021).
J. Greenfield, J Wade, J Brandt, X Shi, T.J. Penfold and M. Fuchter Pathways to increase the dissymmetry in the interaction of chiral light and chiral molecules. Chem. Sci. 12:8589-8602 (2021).
J. Shaikh, D. Congrave, A. Forster, A. Minotto, F. Cacialli, T.J.H. Hele, T.J. Penfold, H. Bronstein and T.M. Clarke. Intrinsic Photogeneration of long-lived charges in a donor-orthogonal acceptor conjugated polymer. Chem. Sci. 12:8165-8177 (2021).
M.M.M. Madkhali, C.D. Rankine and T.J.Penfold. Enhancing the Analysis of Disorder in X-ray Absorption Spectra: Application of Deep Neural Networks to T-jump-X-ray Probe Experiments Phys. Chem. Chem. Phys. 23:9259-9269 (2021).
P. Pander, R. Daniels, A.V. Zaytsev, A. Horn, A. Sil, T.J. Penfold, J.A.G. Williams, V.N. Kozhevnikov, F.B. Dias. Exceptionally Fast Radiative Decay of a Dinuclear Platinum Complex Through Thermally Activated Delayed Fluorescence. Chem. Sci. 12:6172-6180 (2021).
C.D. Rankine and T.J. Penfold Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics. J Phys. Chem. A. 125:4276-4293 (2021)
P. Rajamalli, F. Rizzi, W. Li, M. Jinks, A. Gupta, B.A. Laidlaw, I. Samuel, T.J. Penfold, S. Goldup and E. Zysman-Colman Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter Angew. Chem. Int. Ed. 60:12066-12073 (2021)
Y. Giret, J. Eng, T. Pope and T.J. Penfold. A Quantum Dynamics Study of the Hyperfluorescence Mechanism. J. Mater. Chem. C 9:1362-1369 (2021).
2020
J. Feng, A-P. M. Reponen, A.S. Ronanov, M. Linnolahti, M. Bochmann, N.C Greenham, T.J. Penfold and D. Credgington. Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene-Metal-Amide Emitters. Adv. Func. Mater. 2005438 (2020).
D. Kinschel et al. Femtosecond X-ray emission study of the spin cross-over dynamics in harm proteins. Nat. Comm. 11:4145 (2020).
E. Falbo and T.J. Penfold Redox Potentials of Polyoxometalates from Implicit Solvent Model and QM/MM Molecular Dynamics J. Phys. Chem. C 124:15045-15056 (2020).
M.M.M. Madkhali, C.D. Rankine and T.J.Penfold The Role of Structural Representation in the Performance of a Deep Neural Network for X-ray Spectroscopy. Molecules 25:2715 (2020).
C.D. Rankine, M.M.M. Madkhali and T.J.Penfold A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra. J. Phys. Chem. A 124:4263-4270 (2020).
J. Eng and T.J. Penfold Understanding and Design of Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation. The Chemical Record 20:831-856 (2020).
F. Liedy, J. Eng, R. McNab, R. Inglis, T.J. Penfold, E.K. Brechin and J.O. Johansson. Vibrational coherences in manganese singe-molecule magnets after ultrafast photoexcitation. Nature Chemistry DOI: 12:452-458 (2020).
J. Eng, S. Thompson, H. Goodwin, D. Credgington, T.J. Penfold. Competition between the Heavy Atom Effect and Vibronic Coupling in Donor-Bridge-Acceptor Organometallics. Phys. Chem. Chem. Phys. 22:4659-4667 (2020).
A. Miyagawa, J. Eng, T. Okada, Y. Inoue, T.J. Penfold, G. Fakuhara. Hydrostatic Pressure-Induced Spectral Variation of Reichardt's Dye: A Polarity/Pressure Dual Indicator. ACS Omega 5:897-903 (2020).
Y. Qu, S.W. Chee, M. Duchamp, S. Campbell, G. Zoppi, V. Barrioz, Y. Giret, T.J. Penfold, A. Chaturvedi, U. Mirsaidov, N.S. Beattie
Real-time electron nanoscopy of photovoltaic absorber formation from kesterite nanoparticle. ACS Appl. Energy Mater. 3:122-128 (2020)
T. Northey, J. Norell, A Fouda, N.A. Besley, M. Odelius and T.J. Penfold Ultrafast Nonadiabatic Dynamics Probed by Nitrogen K-edge Absorption Spectroscopy. Phys. Chem. Chem. Phys. 22:2667-2676 (202).
2019
M Pápai, T. Rozgonyi, TJ Penfold, MM Nielsen KB Møller Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics. J. Chem. Phys. 151:104307 (2019).
T. Katayama, T. Northey, W. Gawelda, C.J. Milne, G. Vankó, F.A. Lima, R. Bohinc, Z. Németh, S. Nozawa, T. Sato, D. Khakhulin, J. Szlachetko, T. Togashi, S. Owada, S. Adachi, C. Bressler, M. Yabashi and T.J. Penfold Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy Nat. Commun. 9:3606 (2018).
Editors Choice 2019
Y. Takeda, H. Mizuno, Y. Okada, M. Okazaki, S. Minakata, T.J. Penfold and G. Fukuhara. Hydrostatic Pressure Controlled Ratiometric Luminescence Responses of Dibenzo[a,j]phenazine-cored Mechanoluminophore. ChemPhotoChem 3:1203-1211 (2019).
J. Eng, J. Hagon, T.J. Penfold. D-A3 TADF Emitters: The Role of the Density of State for Achieving Faster Triplet Harvesting Rates. J. Mater. Chem. C 7:12942-12952 (2019).
Special Issue Emerging Investigators
L. Wan, J. Wade, F. Salerno, O. Arteaga, B. Laidlaw, X. Wang, T.J. Penfold, M.J. Fuchter and A.J. Campbell. Inverting the Handedness of Circularly Polarized Luminescence from Light Emitting Polymers Using Film Thickness. ACS Nano. 13:8099-810 (2019).
RS Nobuyasu, JS Ward, J Gibson, BA Laidlaw, Z Ren, P Data, AS Batsanov, TJ Penfold, MR Bryce, TJ Penfold and FB Dias. The Influence of Molecular Geometry on the Efficiency of Thermally Activated Delayed Fluorescence. J. Mater. Chem. C 7:6672-6684 (2019)
TJ Penfold, M Pápai, KB Møller and GA Worth Excited State Dynamics Initiated by an Electromagnetic Field within the Variational Multi-Configurational Gaussian (vMCG) method. Comput. Theor. Chem. 1160:24-30 (2019)
Special Issue on Nonadiabatic Dynamics
J Eng, BA Laidlaw and TJ Penfold On the Geometry Dependence of Tuned Range Separated Hybrid Functionals, J. Comp. Chem. https://doi.org/10.1002/jcc.25868 (2019).
Y Cao, J Eng, TJ Penfold Excited State Intramolecular Proton Transfer Dynamics for Triplet Harvesting in Organic Molecules. J. Phys. Chem. A. 123:2640-2649 (2019).
Invited as part of Emerging Investigators Edition.
T Northey, J Eng, T Keane, TJ Penfold Understanding the Potential for Efficient Triplet Harvesting with Hot Excitons. Faraday. Discussions. 216:395-413 (2019)
2018
T. Northey, J. Duffield and T.J. Penfold Non-equilibrium x-ray spectroscopy using direct quantum dynamics. J. Chem. Phys. 149:124107 (2018).
Editors Pick
R. Huang, J.S. Ward, N.A. Kukhta, J. Avó, J. Gibson, T.J. Penfold, J.C. Lima, A.S. Batsanov, M.N. Berberan-Santos, M.R. Bryce and F.B. Dias. The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores. J. Mater. Chemistry. C 6:9238 (2018).
S. Thompson, J. Eng and T.J. Penfold. The Intersystem Crossing of a Cyclic (alkyl)(amino) carbene gold (I) complex, J. Chem. Phys. 149:0143304 (2018)
M. Pápai, M. Simmermacher, T. J. Penfold, K. B. Møller, and T. Rozgonyi, How to Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations., J. Chem. Theory Comput., 14:3967 (2018).
T. Northey and T. J. Penfold, The intersystem crossing mechanism of an ultrapure blue organoboron emitter., Org. Electron., 59:45-48 (2018).
P. L. dos Santos, J. S. Ward, D. G. Congrave, A. S. Batsanov, J. Eng, J. E. Stacey, T. J. Penfold, A. P. Monkman and M. R. Bryce, Triazatruxene: A Rigid Central Donor Unit for a D–A3 Thermally Activated Delayed Fluorescence Material Exhibiting Sub‐Microsecond Reverse Intersystem Crossing and Unity Quantum Yield via Multiple Singlet–Triplet State Pairs., Adv. Sci., 1700989 (2018).
T. J. Penfold, E. Gindensperger, C. Daniel and C. M. Marian, Spin-Vibronic Mechanism for Intersystem Crossing., Chem. Rev., 118:6975 (2018).
T. J. Penfold, F. Diaz and A. Monkman, The Theory of Thermally Activated Delayed Fluorescence for Organic Light Emitting Diodes., Chem. Commun., 54: 3926 - 3935 (2018).
2nd Most Accessed Article in 2018.
P. Pander, R. Bulmer, R. Martinscroft, S. Thompson, F. W. Lewis, T. J. Penfold, F. B. Dias, and V. N. Kozhevnikov, 1,2,4-Triazines in the Synthesis of Bipyridine Bisphenolate ONNO Ligands and Their Highly Luminescent Tetradentate Pt(II) Complexes for Solution-Processable OLEDs. Inorg. Chem. 57:3825-3832 (2018).
T.J. Penfold, J. Szlachetko, F. G. Santomauro, A. Britz, W. Gawelda, G. Doumy, A.M. March, S.H. Southworth, J. Rittmann, R. Abela, M. Chergui and C.J. Milne. Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy. Nat. Commun. 9:478 (2018).
2017
G. Copper, C. Medcraft, J.D. Littlefair, T.J. Penfold and N.R Walker. Halogen bonding properties of 4-iodopyrazole and 4-bromopyrazole explored by rotational spectroscopy and ab initio calculations. J. Chem. Phys. 147:214303 (2017).
T. Northey, J.E. Stacey and T.J.Penfold. The Role of Solid State Solvation on the Charge Transfer State of Thermally Activated Delayed Fluorescence Emitters. J. Mater Chem. C 5:11001-11009 (2017).
R. Clarke, Kin Lok Ho, Abdulrahman Abdullah Alsimaree, O.J. Woodford, P. Waddell, J. Bogaerts, W. Herrebout, J Knight, R. Pal, T.J. Penfold and M.J. Hall. Circularly Polarised Luminescence from Helically Chiral'Confused'N, N, O, C‐Boron‐Chelated Dipyrromethenes (BODIPYs). ChemPhotoChem. 1:513-517 (2017).
G. Lamming, J. Kolokotroni, T. Harrison, T.J. Penfold, W. Clegg, P.G. Waddell, MR Probert and A. Houlton. Structural Diversity and Argentophilic Interactions in 1-D Silver-based Coordination Polymers. Crystal Growth & Design. 17:5753-5763 (2017).
R. Huang, J. Avó, T. Northey, E. Chaning-Pearce, P. Lays dos Santos, J.S. Ward, P. Data, M. Etherington, M.A Fox, T.J. Penfold, M.N. Berberan-Santos, J. C. Carlos Lima, M.R. Bryce and F.B Dias. The Contributions of Molecular Vibrations and Higher Triplet Levels to the Intersystem Crossing Mechanism in Metal-Free Organic Emitters. J. Mater Chem. C. 5:6269-6280 (2017).
2017 Hot Article
M.E. Reinhard, G. Auböck, N. A. Besley, I. P Clark, G. M. Greetham, M.W.D. Hanson-Heine, R. Horvath, T. S. Murphy, T.J. Penfold, M. Towrie, M. W. George, and M. Chergui. Photoaquation Mechanism of Hexacyanoferrate(II) ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies. J. Am. Chem. Soc. 139:7335-7347 (2017).
M.K. Etherington, F. Franchello, J. Gibson, T Northey, J. Santos, J.S. Ward, H.F. Higginbotham, P. Data, A. Kurowska, P.L. Dos Santos, D.R. Graves, A.S. Batsanov, F.B. Dias, M.R. Bryce, T.J. Penfold and A.P. Monkman. Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters. Nature Communications 8:14987 (2017).
TJ Penfold*, Accelerating Direct Quantum Dynamics using Graphical Processing Units. Physical Chemistry Chemical Physics 19:19601-19608 (2017).
G. Capano, TJ Penfold*, M. Chergui and I. Tavernelli. Photophysics of a Copper Phenanthroline Elucidated by Trajectory and Wavepacket-based Quantum Dynamics: A Synergetic Approach. Physical Chemistry Chemical Physics 19:19590-19600 (2017).
J Gibson and TJ Penfold*. Nonadiabatic Coupling Reduces the Activation Energy in Thermally Activated Delayed Fluorescence. Physical Chemistry Chemical Physics 19:8428-8434 (2017)
F Dias, TJ Penfold and AP Monkman. Photophysics of Thermally Activated Delayed Fluorescence Molecules. Methods and Application in Fluorescence 5:012001 (2017).
Most Read Article June 2017
FA Black, C Clark, GH Summers, IP Clark, M Towrie, TJ Penfold, MW George and E. Gibson. Investigating Interfacial Electron Transfer in Dye-Sensitized NiO using Vibrational Spectroscopy. Physical Chemistry Chemical Physics 19:7877-7885 (2017).
L. Currie, J. Fernandez-Cestau, L. Rocchigiani, B Bertrand, SJ Lancaster, DL Hughes, H Duckworth, STE Jones, D. Credgington, TJ Penfold* M. Bochmann. Luminescent Gold(III) Thiolates: Supramolecular Interactions Trigger and Control Switchable Photoemissions from Bimolecular Excited States. Chemistry A European Journal. 23:105-113 (2017).
2016
M.K. Etherington, J. Gibson, H.F. Higginbotham, T.J. Penfold and A.P. Monkman. Revealing the spin-vibronic mechanism of thermally activated delayed fluorescence. Nature Communications 7:13680 (2016).
5th Most Read and >33,000 View, June 2017
J. Szlachetko, J. Hoszowska, J-C Dousse, M Nachtegaal, W Błachucki, Y Kayser, J Sà, M Messerschmidt, S Boutet, G.J. Williams, C David, G Smolentsev, J.A. van Bokhoven, B.D. Patterson, T.J. Penfold, G. Knopp, M. Pajek, R. Abela and C.J. Milne. Establishing nonlinearity thresholds with ultraintense X-ray pulses. Scientific Reports 6:33292 (2016).
M. Pápái, TJ Penfold and KB Møller The Effect of tert-Butyl Functionalisation on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex. J. Phys. Chem. C 120:17234-17241 (2016).
J. Gibson, A.P. Monkman and T.J. Penfold* The Importance of Vibronic Coupling for Efficient Reserve Intersystem Crossing in TADF Molecules. ChemPhysChem 17 2956–2961 (2016).
2nd Most Accessed of ChemPhysChem in 2016.
Most Accessed of ChemPhysChem in March, April, May 2017.
T.J Penfold*, M. Pápai, T. Rozgonyi, K.B. Møller and G Vankó, Probing Spin Vibronic Dynamics Using Femtosecond X-ray Spectroscopy, Faraday Discussion 194:731-746 (2016).
M. Pápai, G Vankó, T. Rozgonyi and T.J. Penfold*. High Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics Journal of Physical Chemistry Letters 7:2009:2014, 2016.
J. Czapla-Masztafiak, J. Szlachetko, C.J. Milne, E Lipiec, J. Sa, T.J. Penfold, T Huthwelker, C Borca, R Abela, and W.M. Kwiatek Investigating DNA Radiation Damage Using X-Ray Absorption Spectroscopy Biophysical Journal 110:1304–1311, 2016.
2015
M. Silatani, F.A. Lima, T.J. Penfold, J. Rittmann, H. Rittmann-Frank, C. Borca, D. Grolimund, C.J. Milne, M. Chergui Element-selective probing of the NO binding kinetics in Myoglobin: A picosecond X-ray absorption study at the Fe K-edge.Proceedings of the National Academy of Sciences 112:12922–12927, 2015.
J. Fernandez-Cestau, B. Bertrand, M. Blaya, G. Jones, T.J. Penfold* , M. Bochmann, Synthesis and Luminescence Modulation of Pyrazine-Based Gold(III) Pincer Complexes. Chem. Comm. 51: 16629-16632, 2015.
G. Capano, C.J. Milne M. Chergui, U. Rothlisberger, I.Tavernelli and T.J. Penfold* Probing Wavepacket Dynamics using Ultrafast X-ray Spectroscopy. J. Phys. B 48:214001 (2015).
Editors Choice 2015.
KH. Kim, J. Kim, KY. Oang, JH. Lee, D. Grolimund, CJ. Milne, TJ. Penfold, SL. Johnson, A. Galler, TW. Kim, JG. Kim, D. Suh, J. Moon, J. Kim, K. Hong, L. Guerin, TK. Kim, M. Wulff, C. Bressler, H. Ihee. Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy Phys. Chem. Chem. Phys. 17:23298-23302 (2015).
G. Capano, U. Rothlisberger, I. Tavernelli and T.J. Penfold* A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes J. Phys. Chem. A. 119: 7026-7037 (2015).
T.J. Penfold*, On Predicting the Excited state Properties of Thermally Activated Delay Fluorescence. J. Phys. Chem. C 119: 13535-13544 (2015).
B.F.E Curchod, T.J. Penfold*, U. Rothlisberger and I. Tavernelli, Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.Chemphyschem, 16:2026 (2015).
R.M. van der Veen, T.J. Penfold and A.H. Zewail. Ultrafast core-loss spectroscopy in four-dimensional electron microscopy.Structural Dynamics, 2:024302 (2015).
Most Accessed of Structural Dynamics 2015.
2014
G. Capano, M. Chergui, U. Rothlisberger, I. Tavernelli, and T.J. Penfold* A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline. J. Phys. Chem. A 118: 9861-9869 (2014).
C.J. Milne, T.J. Penfold, and M. Chergui. Recent experimental and theoretical developments in time-resolved X-ray spectroscopies. Coord. Chem. Rev. 277-278, 44-68 (2014).
F Franco de Carvalho, B.F.E. Curchod, T. J. Penfold and I. Tavernelli. Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation. J. Chem. Phys. 140, 144103 (2014).
M.H. Rittmann-Frank, CJ. Milne, J Rittmann, M Reinhard, T.J. Penfold and M. Chergui. Mapping of the Photoinduced Electron Traps in TiO2 by Picosecond X-ray Absorption Spectroscopy.Angew. Chem. Int. Ed. 53:5858 (2014).
Gloria Capano T.J. Penfold*, U. Rothlisberger and I. Tavernelli A Vibronic Coupling Hamiltonian to describe the ultrafast excited state dynamics of a Cu(I)-Phenanthroline complex. Chimia 68, 227-230 (2014).
M. Reinhard, T. J. Penfold, F.A Lima, J. Rittmann, M.H. Rittmann-Frank, R. Abela, I. Tavernelli, U. Rothlisberger, C.J. Milne and M. Chergui. Photooxidation and photoaquation of iron hexacyanide in aqueous solutions: A picosecond X-ray absorption study. Structural Dynamics. 1, 024901 (2014)
T. Rossi, T.J. Penfold, M.H. Rittmann-Frank, M. Reinhard, J. Rittmann, C. N. Borca, D. Grolimund, C.J. Milne and M. Chergui. Characterizing the Structure and Defect Concentration of ZnO Nanoparticles in a Colloidal Solution J. Phys. Chem. C 118, 19422-19430 (2014).
F. Zamponi, TJ Penfold, M Nachtegaal, A. Lubcke, J Rittmann, C.J. Milne, M. Chergui, and JA. van Bokhoven Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy. Phys. Chem. Chem. Phys. 16:23157- 23163 (2014).
T. J. Penfold, M. Reinhard, M.H. Rittmann-Frank, I. Tavernelli, U. Rothlisberger, C.J. Milne, P. Glatzel, and M. Chergui. An X-ray absorption study of solvent effects on the ferrous and ferric hexacyanide anions. J. Phys. Chem. A 118:411-9418 (2014).
F.A. Lima, T.J. Penfold, R. M. van der Veen, M. Reinhard, R. Abela, I. Tavernelli, U. Rothlisberger, M. Benfatto, C.J. Milne, and M. Chergui. Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy. Phys. Chem. Chem. Phys. 16:1617-1631 (2014).
2013
T.J. Penfold, I. Tavernelli, M. Doemer, R. Abela, U. Rothlisberger and M. Chergui. Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation. Chem. Phys. 410, 25-30 (2013)
T.J. Penfold*, I. Tavernelli, C.J. Milne, M. Reinhard, A. El Nahhas, R. Abela, U. Rothlisberger and M. Chergui. A wavelet analysis for the X-ray absorption spectra of molecules. J. Chem. Phys. 138, 014104 (2013)
A El Nahhas, R. M. van der Veen, T.J. Penfold, V. T. Pham, F. A. Lima, R. Abela, A.M Blanco-Rodriguez, S. Zális, A. Vlcek, I. Tavernelli, U. Rothlisberger, C.J. Milne and M. Chergui. X-ray Absorption Spectroscopy of Ground and Excited Rhenium-Carbonyl-Diimine Complexes: Evidence for a Two-Center Electron Transfer. J. Phys. Chem. A 117:361-369 (2013).
T.J. Penfold, I. Tavernelli, C.J. Milne, and M. Chergui. Hydrophobicity with atomic resolution: Steady state and ultrafast X-ray absorption and molecular dynamics studies. Pure and Applied Chemistry 85, 53-60 (2013).
T.J. Penfold, C.J. Milne, and M. Chergui. Recent advances in ultrafast X-ray absorption spectroscopy of liquids. Adv. Chem. Phys. 153, 1-41 (2013).
B.F.E. Curchod, T.J. Penfold*, U. Rothlisberger, and I. Tavernelli. Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. Chimia 67, 218-222 (2013).
T. J. Penfold, S. Karlsson, G. Capano F.A Lima, M. Reinhard, M.H. Rittmann-Frank, J. Rittmann, O. Braem, R. Abela, E. Baranoff, I. Tavernelli, U. Rothlisberger, C.J. Milne and M. Chergui. Solvent induced luminescence quenching: Static and time-resolved X-ray absorption spectroscopy of a Copper(I) phenanthroline complex. J. Phys. Chem. A. 117, 4591-4601 (2013).
G. Capano, T.J. Penfold*, N.A. Besley, C.J. Milne, M. Reinhard, H. Rittmann-Frank, P. Glatzel, R. Abela, U. Rothlisberger, M. Chergui and I. Tavernelli. The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+ Chem. Phys. Lett. 580, 179-184 (2013).
B.F.E. Curchod, T.J. Penfold, U. Rothlisberger and I. Tavernelli. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory Cent. Eur. J. Phys. 11,1059-1065 (2013).
2012
O. Braem, T.J. Penfold, A. Cannizzo and M. Chergui. Femtosecond Fluorescence Study of Vibrational Relaxation and Cooling dynamics of UV dyes. Phys. Chem. Chem. Phys. 14:3513-3519 (2012).
T.J. Penfold*, R. Spesyvtsev, O.M. Kirby, D.S.N. Parker, R.S. Minns, R. Spesyvtsev, H.H. Fielding, and G. A. Worth. Quantum dynamics of the complex photochemistry of benzene in the channel 3 region. J. Chem. Phys. 137,204310 (2012).
B. Mansart, M.J.G. Cottet, T.J. Penfold, S.B. Dugdale, R. Tediosi, M. Chergui, and F. Carbone. Evidence of the Peierls transition in three-dimensional charge density wave solids. Proc. Natl. Acad. Sci. U.S.A. 109:5603-5608 (2012).
T.J. Penfold, B.F.E. Curchod, I. Tavernelli, R. Abela, U. Rothlisberger and M. Chergui. Simulations of X-ray absorption spectra: the effect of the solvent. Phys. Chem. Chem. Phys. 14,9444-9450 (2012).
T.J. Penfold*, I Tavernelli, R Abela, M Chergui and U. Rothlisberger. Ultrafast anisotropic X-ray scattering in the condensed phase New. J. Phys. 14,113002 (2012).
2011
C.J. Milne, R.M. van der Veen, V.T. Pham, F.A. Lima, H. Rittmann-Frank, M. Reinhard, F van Mourik, S Karlsson, T.J. Penfold, and M. Chergui. Ultrafast X-ray absorption studies of the structural dynamics of molecular and biological systems in solution. Chimia, 65, 303-307 (2011).
B.F.E. Curchod, P.C. Campomanes, A. Laktionov, M. Neri, T.J. Penfold, S. Vanni, I. Tavernelli, and U Rothlisberger. Mixed Quantum mechanical/Molecular mechanical (QMMM) simulations of adibatic and nonadiabatic ultrafast phenomena Chimia, 65, 330-333 (2011).
E Brunk, N Ashari, P Athri, P Campomanes, B.F.E. Curchod, P Diamantis, M Doemer, J Garrec, A Laktionov, M Micciarelli, M Neri, G Palermo, T.J. Penfold, S Vanni, I Tavernelli, and U Rothlisberger. Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems Chimia, 65, 667-671 (2011).
V.T. Pham, T.J. Penfold, R.M. van der Veen, F. Lima, A. el Nahhas, S.L. Johnson, P. Beaud, R. Abela, C. Bressler, I. Tavernelli, C.J. Milne, and M. Chergui Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution. J. Am. Chem. Soc. 133:12740-12748 (2011).
B.F.E. Curchod, T.J. Penfold*, U. Rothlisberger, and I. Tavernelli Local control theory in trajectory-based nonadiabatic dynamics Phys. Rev. A. 84:042507 (2011).
2010
T.J. Penfold and G.A. Worth. The effect of molecular distortions on spin orbit coupling in simple hydrocarbons. Chem. Phys. 375:58-66 (2010).
T.J. Penfold, G.A. Worth and C. Meier. Local Control of multidimensional dynamics. Phys. Chem. Chem. Phys. 12:15616-15627 (2010).
R.S. Minns, D.S.N. Parker, T.J. Penfold, G.A. Worth, and H.H. Fielding Competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene. Phys. Chem. Chem. Phys. 12:15607-15615 (2010).
2009
T.J. Penfold and G.A. Worth A model Hamiltonian to simulate the complex photochemistry of benzene. J. Chem. Phys. 131:064303 (2009).
D.S.N. Parker, R.S. Minns, T.J. Penfold G.A. Worth, H. H. Fielding Ultrafast dynamics of the S1 excited state of benzene. Chem. Phys. Lett. 469:43-47 (2009)
2007
T. J. Penfold and G. A. Worth The Photodissociation of ozone: A quasi classical approach to a quantum mechanical problem. Journal of Molecular Graphics and Modelling 26:613-621 (2007).
Book Chapters
“Theoretical Approaches” in High-Resolution XAS/XES: Analyzing Electronic Structures of Catalysts. CRC Press. Editor: Dr. J Sa
“Photochemistry” in White Book of FELs. European FEL Society (2015).