Â鶹´«Ã½

Skip to main content

Staff Profile

Professor Thomas Penfold

Professor in Computational Chemistry

  • Email: tom.penfold@ncl.ac.uk
  • Telephone: +44 (0) 191 208 6786
  • Personal Website:
  • Address: Chemistry
    School of Natural and Environmental Sciences
    Bedson Building (Room 2.27)
    Â鶹´«Ã½
    Â鶹´«Ã½ upon Tyne
    NE1 7RU
Background


Molecules and materials that absorb and/or emit light (therefore existing in electronically excited states) form a central part of our daily lives, such as display and lighting technologies. Indeed, lights at night are an effective measure of a countries economic development, while energy capture through the development of materials which absorb more sunlight is at the heart of attempts to reduce our reliance upon unsustainable fuel sources. 

A critical question that remains unanswered is: How do we most efficiently design and exploit the excited state properties of molecules and materials? My group develops and uses high-level theoretical techniques to understanding the evolving geometric and electronic structure in the course of non-equilibrium dynamics. By achieving a sophisticated understanding we hope to transform this into rational design of molecules and molecular properties on the atomic level. During this research a particular emphasis is placed upon dynamics occurring in electronically excited states. Wherever possible we try and combine our simulations with experiments, especially the new and exciting experiments made possible from the development of X-ray free-electron lasers.


More information about recent research in the group can be found at:



I completed my PhD in 2010 at the University of Birmingham, supervised by Graham Worth. After this I spent three years at the École Polytechnique Fédérale de Lausanne (EPFL), Switzerland in the group of Majed Chergui and 2 years at the  Paul Scherrer Institute, Switzerland, working as a research scientist on the Swiss Free Electron Laser Project. I started the position of lecturer in theoretical chemistry at Â鶹´«Ã½ in September 2015.

Research

Research in the Penfold group focuses upon theoretical and computation studies of photoexcited dynamics over a wide variety of time and length scales. These are performed in order to achieve a sophisticated understanding of molecules and their excited state properties, of particular relevance to applications such as solar cells, photocatalysis and organic light emitting diodes.   

To achieve this, we employ and develop a variety of theoretical and computational approaches. We are especially interested in approaches to quantum dynamics, i.e. solving the time-dependent Schroedinger equation.

Where ever possible we also try to combine our simulations with experimental studies, such as ultrafast pump-probe spectroscopy. We are especially interested in simulations associated with new and exciting experiments made possible from the development of X-ray free electron lasers.

For more information please visit 


Teaching

Undergraduate Teaching

Postgraduate Teaching

Publications

  • Articles

    • Marri AR, Marekha BA, Penfold TJ, Haacke S, Gros PC. . Inorganic Chemistry Frontiers 2023, 10, 118-126.
    • Clarke RG, Weatherston J, Taj-Aldeen RA, Waddell PG, McFarlane W, Penfold TJ, Bogaerts J, Herrebout W, Mackenzie L, Pal R, Hall MJ. . ChemPhotoChem 2023, 7(1), e202200194.
    • Pope T, Giret Y, Fsadni M, Docampo P, Groves C, Penfold TJ. . Organic Electronics 2023, 115, 106760.
    • Eng J, Penfold TJ. . Physical Chemistry Chemical Physics 2023, 25(10), 7195-7204.
    • Katayama T, Choi T-K, Khakhulin D, Dohn AO, Milne CJ, Vankó G, Németh Z, Lima F, Szlachetko J, Sato T, Nozawa S, Adachi S, Yabashi M, Penfold TJ, Gawelda W, Levi G. . Chemical Science 2023, 14(10), 2572-2584.
    • Penfold TJ, Eng J. . ChemPhotoChem 2022, 7(3), e202200243.
    • Ahmad S, Eng J, Penfold TJ. . Journal of Materials Chemistry C 2022, 10(12), 4785-4794.
    • Barlow K, Eng J, Ivalo I, Coletta M, Brechin EK, Penfold TJ, Johansson JO. . Dalton Transactions 2022, 51(28), 10751-10757.
    • Algoazy N, Clarke RG, Penfold TJ, Waddell PG, Probert MR, Aerts R, Herrebout W, Stachelek P, Pal R, Hall MJ, Knight JG. . ChemPhotoChem 2022, 6(9), e202200090.
    • dos Santos PL, de Sa Pereira D, Eng J, Ward JS, Bryce MR, Penfold TJ, Monkman AP. . ChemPhotoChem 2022, 7(2), e202200248.
    • Gu Q, Chotard F, Eng J, Reponen A, Vitorica-Yrezabal J, Woodward A, Penfold TJ, Credgington D, Bochmann M, Romanov AS. . Chemistry of Materials 2022, 34(16), 7526–7542.
    • Tan Z, Li Y, Zhang Z, Penfold T, Shi W, Yang S. . ACS Omega 2022, 7(2), 18179-18188.
    • Garratt D, Misiekis L, Wood D, Larsen EW, Matthews M, Alexander O, Ye P, Jarosch S, Ferchaud C, Stuber C, Johnson AS, Bakulin AA, Penfold TJ, Marangos JP. . Nature Communications 2022, 13, 3414.
    • El-Zubir O, Martinez PR, Dura G, Al-Mahamad LLG, Pope T, Penfold TJ, Mackenzie LE, Pal R, Mosely J, Cucinotta F, McGarry LF, Horrocks BR, Houlton A. . Journal of Materials Chemistry C 2022, 10(18), 7329-7335.
    • Watson L, Rankine CD, Penfold TJ. . Physical Chemistry Chemical Physics 2022, 24, 9156-9167.
    • Rankine CD, Penfold TJ. . Journal of Chemical Physics 2022, 156, 164102.
    • Davison N, Waddell PG, Dixon C, Wills C, Penfold TJ, Lu E. . Dalton Transactions 2022, 51(28), 10707-10713.
    • Penfold TJ, Rankine CD. . Molecular Physics 2022, Memorial Issue for Nick Besley, e2022WR032829.
    • Rebollar E, Bañuelos J, de la Moya S, Eng J, Penfold T, Garcia-Moreno I. . Molecules 2022, 27(15), 4683.
    • Hainer F, Alagna N, Reddy A, Penfold TJ, Gros PC, Haacke S, Buckup T. . Journal of Physical Chemistry Letters 2021, 12, 8560-8565.
    • Rajamalli P, Rizzi F, Li W, Jinks M, Gupta AK, Laidlaw B, Samuel I, Penfold TJ, Goldup S, Zysman-Colman E. . Angewandte Chemie International Edition 2021, 60(21), 12066-12073.
    • Rankine CD, Penfold TJ. . Journal of Physical Chemistry A 2021, 125(20), 4276-4293.
    • Greenfield JL, Wade J, Brandt JR, Shi X, Penfold TJ, Fuchter MJ. . Chemical Science 2021, 12(25), 8589-8602.
    • Eng J, Penfold TJ. . Communications Chemistry 2021, 4, 91.
    • Laidlaw B, Eng J, Wade J, Shi X, Salerno F, Fuchter MJ, Penfold TJ. . Chemical Communications 2021, 57(77), 9914-9917.
    • Falbo E, Rankine CD, Penfold TJ. . Chemical Physics Letters 2021, 780, 138893.
    • Littlefair J, Cole DJ, Penfold TJ. . International Journal of Quantum Chemistry 2021, 121(23), e26799.
    • Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ. . Journal of Chemical Theory and Computation 2021, 17(8), 5021–5033.
    • Shaikh J, Congrave D, Forster A, Minotto A, Cacialli F, Hele T, Penfold T, Bronstein H, Clarke T. . Chemical Science 2021, 12, 8165-8177.
    • Feng J, Reponen APM, Romanov AS, Linnolahti M, Bochmann M, Greenham NC, Penfold TJ, Credgington D. . Advanced Functional Materials 2021, 31(1), 2005438.
    • Pander P, Daniel R, Zaytsev AV, Horn A, Sil A, Penfold TJ, Williams JAG, Kozhenvbikov VN, Dias FB. . Chemical Science 2021, 12(17), 6172-6180.
    • Madkhali MMM, Rankine CD, Penfold TJ. . Physical Chemistry Chemical Physics 2021, 23(15), 9259-9269.
    • Giret Y, Eng J, Pope T, Penfold TJ. . Journal of Materials Chemistry C 2021, 9(4), 1362-1369.
    • Davison N, Falbo E, Waddell PG, Penfold TJ, Lu E. . Chemical Communications 2021, 57(50), 6205-6208.
    • Liedy F, Eng J, McNab R, Inglis R, Penfold TJ, Brechin EK, Johansson JO. . Nature Chemistry 2020, 12(5), 452-458.
    • Eng J, Penfold TJ. . The Chemical Record 2020, 20(8), 831-856.
    • Madkhali MMM, Rankine CD, Penfold TJ. . Molecules 2020, 25(11), 2715.
    • Frank F, Manzoli LA, Mauker P, Alsimaree AA, Waddell PG, Probert MR, Penfold TJ, Knight JG, Hall MJ. . Tetrahedron 2020, 76(17), 131113.
    • Falbo E, Penfold TJ. . Journal of Physical Chemistry C 2020, 124(28), 15045-15056.
    • Qu Y, Chee SW, Duchamp M, Campbell S, Zoppi G, Barrioz V, Giret Y, Penfold TJ, Chaturvedi A, Mirsaidov U, Beattie NS. . ACS Applied Energy Materials 2020, 3(1), 122-128.
    • Miyagawa A, Eng J, Okada T, Inoue Y, Penfold TJ, Fukuhara G. . ACS Omega 2020, 5(1), 897-903.
    • Kinschel D, Bacellar C, Cannelli O, Sorokin B, Katayama T, Mancini G, Rouxel J, Obara Y, Nishitani J, Ito H, Ito T, Kurahashi N, Higashimura C, Kudo S, Keane T, Lima F, Gawelda W, Zalden P, Schulz S, Budarz J, Khakhulin D, Galler A, Bressler C, Milne C, Penfold T, Yabashi M, Suzuki T, Misawa K, Chergui M. . Nature Communications 2020, 11, 4145.
    • Eng J, Thompson S, Goodwin H, Credgington D, Penfold TJ. . Physical Chemistry Chemical Physics 2020, 22(8), 4659-4667.
    • Rankine CD, Madkhali MMM, Penfold TJ. . ChemRxiv 2020, 1-21.
    • Rankine CD, Madkhali MMM, Penfold TJ. . Journal of Physical Chemistry A 2020, 124(21), 4263-4270.
    • Nothey T, Eng J, Keane T, Penfold TJ. . Faraday Discussions 2019, 216, 395-413.
    • Northey T, Norell J, Fouda A, Besley NA, Odelius M, Penfold TJ. . Physical Chemistry Chemical Physics 2019, epub ahead of print.
    • Katayama T, Northey T, Gawelda W, Milne CJ, Vankó G, Lima FA, Bohinc R, Németh Z, Nozawa S, Sato T, Khakhulin D, Szlachetko J, Togashi T, Owada S, Adachi S, Bressler C, Yabashi M, Penfold TJ. . Nature Communications 2019, 10, 3606.
    • Nobuyasu RS, Ward JS, Gibson J, Laidlaw BA, Ren Z, Data P, Batsanov AS, Penfold TJ, Bryce MA, Dias FB. . Journal of Materials Chemistry C 2019, 7(22), 6672-6684.
    • Pápai M, Rozgonyi T, Penfold TJ, Nielsen MM, Møller KB. . Journal of Chemical Physics 2019, 151(10), 104307.
    • Eng J, Laidlaw BA, Penfold TJ. . Journal of Computational Chemistry 2019, 40(25), 2191-2199.
    • Wan L, Wade J, Salerno F, Arteaga O, Laidlaw B, Wang X, Penfold T, Fuchter MJ, Campbell AJ. . ACS Nano 2019, 13(7), 8099-8105.
    • Takeda Y, Mizuno H, Okada Y, Okazaki M, Minakata S, Penfold TJ, Fukuhara G. . ChemPhotoChem 2019, 3(12), 1203-1211.
    • Cao Y, Eng J, Penfold TJ. . Journal of Physical Chemistry A 2019, 123, 2640-2649.
    • Penfold TJ, Pápai M, Møller KB, Worth GA. . Computational and Theoretical Chemistry 2019, 1160, 24-30.
    • Eng J, Hagon J, Penfold TJ. . Journal of Materials Chemistry C 2019, 7(41), 12942-12952.
    • dos Santos PL, Ward JS, Congrave DG, Batsanov AS, Eng J, Stacey JE, Penfold TJ, Monkman AP, Bryce MR. . Advanced Science 2018, 5(6), 1700989.
    • Penfold TJ, Dias FD, Monkman AP. . Chemical Communications 2018, 54(32), 3926-3935.
    • Thompson S, Eng J, Penfold TJ. . Journal of Chemical Physics 2018, 149, 014304.
    • Northey T, Penfold T. . Organic Electronics 2018, 59, 45-48.
    • Huang R, Ward JS, Kukhta NA, Avó J, Gibson J, Penfold TJ, Lima JC, Batsanov AS, Berberan-Santos MN, Bryce MR, Dias FB. . Journal of Material Chemistry C 2018, 6(34), 9238-9247.
    • Penfold TJ, Gindensperger E, Daniel C, Marian CM. . Chemical Reviews 2018, 118(15), 6975-7025.
    • Penfold TJ, Szlachetko J, Santomauro FG, Britz A, Gawelda W, Doumy G, March AM, Southworth SH, Rittmann J, Abela R, Chergui M, Milne CJ. . Nature Communications 2018, 9, 478.
    • Northey T, Duffield J, Penfold TJ. . Journal of Chemical Physics 2018, 149(12), 124107.
    • Papai M, Simmermacher M, Penfold TJ, Moller KB, Rozgonyi T. . Journal of Chemical Theory and Computation 2018, 14(8), 3967-3974.
    • Pander P, Bulmer R, Martinscroft R, Thompson S, Lewis FW, Penfold TJ, Dias FB, Kozhevnikov VN. . Inorganic Chemistry 2018, 57(7), 3825-3832.
    • Northey T, Stacey JE, Penfold TJ. . Journal of Materials Chemistry C 2017, 5(42), 11001-11009.
    • Huang R, Avó J, Northey T, Chaning-Pearce E, dosSantos PL, Ward JS, Data P, Etherington MK, Fox MA, Penfold TJ, Berberan-Santos MN, Lima JC, Bryce MR, Dias FB. . Journal of Materials Chemistry C 2017.
    • Lamming G, Kolokotroni J, Harrison T, Penfold TJ, Clegg W, Waddell PG, Probert MR, Houlton A. . Crystal Growth and Design 2017, 17(11), 5753-5763.
    • 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, Monkman AP. . Nature Communications 2017, 8, 14987.
    • Dias FB, Penfold TJ, Monkman AP. . Methods and Applications in Fluorescence 2017, 5, 012001.
    • Capano G, Penfold TJ, Chergui M, Tavernelli I. . Physical Chemistry Chemical Physics 2017, 19(30), 19590-19600.
    • 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. . Journal of the American Chemistry Society 2017, 139(21), 7335-7347.
    • Gibson J, Penfold T. . Physical Chemistry Chemical Physics 2017, 19(12), 8428-8434.
    • Currie L, Fernandez-Cestau J, Rocchigiani L, Bertrand B, Lancaster SJ, Hughes DL, Duckworth H, Jones STE, Credgington D, Penfold TJ, Bochmann M. . Chemistry - A European Journal 2017, 23(1), 105-113.
    • Black FA, Clark CA, Summers GH, Clark IP, Towrie M, Penfold T, George MW, Gibson EA. . Physical Chemistry Chemical Physics 2017, 19(11), 7877-7885.
    • Cooper GA, Medcraft C, Littlefair JD, Penfold TJ, Walker NR. . Journal of Chemical Physics 2017, 147(21), 214303.
    • Clarke R, Ho KL, Alsimaree AA, Waddell PG, Bogaerts J, Herrebout W, Knight J, Pal R, Penfold T, Hall MJ. . ChemPhotoChem 2017, 1(11), 513-517.
    • Penfold TJ. . Physical Chemistry Chemical Physics 2017, 19(30), 19601-19608.
    • Gibson J, Monkman AP, Penfold TJ. . ChemPhysChem 2016, 17(19), 2956-2961.
    • Pápai M, Penfold TJ, Moller KB. . Journal of Physical Chemistry C 2016, 120(31), 17234-17241.
    • Etherington M, Gibson J, Higginbotham HF, Penfold TJ, Monkman AP. . Nature Communications 2016, 7, 13680.
    • Penfold T, Pápai M, Rozgonyi T, Møller K, Vankó G. . Faraday Discussions 2016, 194, 731-746.
    • Czapla-Masztafiak J, Szlachetko J, Milne CJ, Lipiec E, Sa J, Penfold TJ, Huthwelker T, Borca C, Abela R, Kwiatek WM. . Biophysical Journal 2016, 110(6), 1304–1311.
    • Pápai M, Vankó G, Rozgonyi T, Penfold T. . Journal of Physical Chemistry Letters 2016, 7, 2009-2014.
    • Szlachetko J, Hoszowska J, Dousse JC, Nachtegaal M, Blachucki W, Kayser Y, Sà J, Messerschmidt M, Boutet S, Williams G, David C, Smolentsev G, vanBokhoven JA, Patterson BD, Penfold TJ, Knopp G, Pajek M, Abela R, Milne CJ. . Scientific Reports 2016, 6, 33292.
    • van der Veen RM, Penfold TJ, Zewail AH. . Structural Dynamics 2015, 2, 024302.
    • Capano G, Rothlisberger U, Tavernelli I, Penfold TJ. . Journal of Physical Chemistry A 2015, 119(27), 7026-7037.
    • Fernandez-Cestau J, Bertrand B, Blaya M, Jones G, Penfold TJ, Bochmann M. . Chemical Communications 2015, 51, 16629-16632.
    • Capano G, Milne CJ, Chergui M, Rothlisberger U, Tavernelli I, Penfold TJ. . Journal of Physics B 2015, 48(21), 1-11.
    • Penfold TJ. . Journal of Physical Chemistry C 2015, 119(24), 13535–13544.
    • Silatani M, Lima FA, Penfold TJ, Rittmann J, Rittmann-Frank H, Borca C, Grolimund D, Milne CJ, Chergui M. . Proceedings of the National Academy of Sciences 2015, 112(42), 12922-12927.
    • Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. . ChemPhysChem 2015, 16(10), 2127-2133.
    • Kim KH, Kim J, Oang KY, Lee JH, Grolimund D, Milne CJ, Penfold TJ, Johnson SL, Galler A, Kim TW, Kim JG, Suh D, Moon J, Kim J, Hong K, Guerin L, Kim TK, Wulff M, Bressler C, Ihee H. . Physical Chemistry Chemical Physics 2015, 17(36), 23298-23302.
    • Penfold TJ, Reinhard M, Rittmann-Frank MH, Tavernelli I, Rothlisberger U, Milne CJ, Glatzel P, Chergui M. . Journal of Physical Chemistry A 2014, 118(40), 9411-9418.
    • Lima FA, Penfold TJ, vanderVeen RM, Reinhard M, Abela R, Tavernelli I, Rothlisberger U, Benfatto M, Milne CJ, Chergui M. . Physical Chemistry Chemical Physics 2014, 16(4), 1617-1631.
    • Zamponi F, Penfold TJ, Nachtegaal M, Lubcke A, Rittmann J, Milne CJ, Chergui M, vanBokhoven JA. . Physical Chemistry Chemical Physics 2014, 16(42), 23157-23163.
    • Reinhard M, Penfold TJ, Lima FA, Rittmann J, Rittmann-Frank MH, Abela R, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. . Structural Dynamics 2014, 1, 024901-1-024901-12.
    • Rittmann-Frank MH, Milne CJ, Rittmann J, Reinhard M, Penfold TJ, Chergui M. . Angewandte Chemie International Edition 2014, 53(23), 5858-5862.
    • Franco de Carvalho F, Curchod BFE, Penfold TJ, Tavernelli I. . Journal of Chemical Physics 2014, 140, 144103.
    • Rossi T, Penfold TJ, Rittmann-Frank MH, Reinhard M, Rittmann J, Borca CN, Grolimund D, Milne CJ, Chergui M. . Journal of Physical Chemistry C 2014, 118(33), 19422-19430.
    • Capano G, Penfold TJ, Rothlisberger U, Tavernelli I. . Chimia 2014, 68(4), 227-230.
    • Capano G, Chergui M, Rothlisberger U, Tavernelli I, Penfold TJ. . Journal of Physical Chemistry A 2014, 118(42), 9861-9869.
    • ElNahhas A, vanderVeen RM, Penfold TJ, Pham VT, Lima FA, Abela R, Blanco-Rodriguez AM, Zàlis S, Vleck A, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. . Journal of Physical Chemistry A 2013, 117(2), 361-369.
    • Capano G, Penfold TJ, Besley NA, Milne CJ, Reinhard M, Rittmann-Frank H, Glatzel P, Abela R, Rothlisberger U, Chergui M, Tavernelli I. . Chemistry Physics Letters 2013, 580, 179-184.
    • Penfold TJ, Tavernelli I, Doemer M, Abela R, Rothlisberger U, Chergui M. Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation. Chemical Physics 2013, 410, 25-30.
    • Penfold TJ, Karlsson S, Capano G, Lima FA, Reinhard M, Rittmann-Frank MH, Rittmann J, Braem O, Abela R, Baranoff E, 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. Journal of Physical Chemistry A 2013, 117, 4591-4601.
    • Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory. Central European Journal of Physics 2013, 11, 1059-1065.
    • Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. Chimia 2013, 67, 218-222.
    • Penfold TJ, Tavernelli I, Milne CJ, Reinhard M, ElNahhas A, Abela R, Rothlisberger U, Chergui M. . Journal of Chemical Physics 2013, 138(1), 014104.
    • Penfold TJ, Tavernelli I, Abela R, Chergui M, Rothlisberger U. Ultrafast anisotropic x-ray scattering in the condensed phase. New Journal of Physics 2012, 14, 113002.
    • Penfold TJ, Curchod BFE, Tavernelli I, Abela R, Rothlisberger U, Chergui M. Simulations of X-ray absorption spectra: the effect of the solvent. Physical Chemistry Chemical Physics 2012, 14, 9444-9450.
    • Penfold TJ, Spesyvtsev R, Kirby OM, Parker DSN, Minns RS, Spesyvtsev R, Fielding HH, Worth GA. Quantum dynamics of the complex photochemistry of benzene in the channel 3 region. Journal of Chemical Physics 2012, 137, 204310.
    • Braem O, Penfold TJ, Cannizzo A, Chergui M. Femtosecond Fluorescence Study of Vibrational Relaxation and Cooling dynamics of UV dyes. Physical Chemistry Chemical Physics 2012, 14, 3513-3519.
    • Mansart B, Cottet MJG, Penfold TJ, Dugdale SB, Tediosi R, Chergui M, Carbone F. Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid. Proceedings of the National Academy of Sciences 2012, 109, 5603-5608.
    • Pham VT, Penfold TJ, vanderVeen RM, Lima FA, elNahhas A, Johnson SL, Beaud P, Abela R, Bressler C, Tavernelli I, Milne CJ, Chergui M. Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution. Journal of the American Chemical Society 2011, 133, 12740-12748.
    • Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. Local control theory in trajectory-based nonadiabatic dynamics. Physical Review A 2011, 84, 042507.
    • Penfold TJ, Worth GA. The effect of molecular distortions on spin–orbit coupling in simple hydrocarbons. Chemical Physics 2010, 375, 58–66.
    • Penfold TJ, Worth GA, Meier C. Local control of multidimensional dynamics. Physical Chemistry Chemical Physics 2010, 12, 15616-15627.
    • Minns RS, Parker DSN, Penfold TJ, Worth GA, Fielding HH. Competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene. Physical Chemistry Chemical Physics 2010, 12, 15607-15615.
    • Parker DSN, Minns RS, Penfold TJ, Worth GA, Fielding HH. Ultrafast dynamics of the S1 excited state of benzene. Chemical Physics Letters 2009, 469, 43–47.
    • Penfold TJ, Worth GA. A model Hamiltonian to simulate the complex photochemistry of benzene. Journal of Chemical Physics 2009, 131, 064303.
    • Penfold TJ, Worth GA. The photodissociation of ozone: A quasi-classical approach to a quantum mechanical problem. Journal of Molecular Graphics and Modelling 2007, 26, 613-21.

  • Book Chapter

    • Dias FB, Penfold TJ, Berberan-Santos MN, Monkman AP. . In: World Scientific Reference On Spin In Organics. World Scientific Publishing Co. Pte. Ltd, 2017, pp.227-261.

  • Conference Proceedings (inc. Abstract)

    • Penfold TJ, Szlachetko J, Gawelda W, Santomauro FG, Britz A, van Drie TB, Sala L, Ebner S, Southworth SH, Doumy G, March AM, Lehmann CS, Katayama T, Mucke M, Iablonskyi D, Kumagai Y, Knopp G, Motomura K, Togashi T, Owada S, Yabashi M, Rittmann J, Nielsen MM, Pajek M, Ueda K, Chergui M, Abela R, Milne CJ. . In: International Conference on Ultrafast Phenomena. 2016, Santa Fe, New Mexico, USA: OSA - The Optical Society.

  • Editorials

    • Orr-Ewing AJ, Kornilov O, Solling TI, Keane T, Minitti MP, Worner HJ, Schalk O, Roberts GM, Minns RS, Milne CJ, Miseikis L, Penfold TJ, Miller RJD, Domcke W, Centurion M, Ueda K, Weber PM, Gessner O, Neumark DM, Stolow A, Yano J, Mukamel S, Stavros VG. . Faraday Discussions 2016, 194, 747-775.
    • Decleva P, Orr-Ewing AJ, Kowalewski M, Kornilov O, Marangos JP, Worner HJ, Johnson AS, Forbes R, Rolles D, Townsend D, Schalk O, Mai S, Penfold TJ, Miller RJD, Centurion M, Ueda K, Domcke W, Weber PM, Baeck KK, Travnikova O, Liekhus-Schmaltz C, Figueira JAP, Neumark NDM, Gessner O, Stolow A, Rudenko A, Mishra PK, Kirrander A, Dowek D, Martin F, Vibok A, Minitti MP, Stankus B, Burger C. . Faraday Discussions 2016, 194, 583-620.
    • Orr-Ewing AJ, Verlet JRR, Penfold TJ, Minns RS, Minitti MP, Solling TI, Schalk O, Kowalewski M, Marangos JP, Robb MA, Johnson AS, Worner HJ, Shalashilin DV, Miller RJD, Domcke W, Ueda K, Weber PM, Cireasa R, Vacher M, Roberts GM, Decleva P, Bencivenga F, Neumark DM, Gessner O, Stolow A, Mishra PK, Polyak I, Baeck KK, Kirrander A, Dowek D, Jimenez-Galan A, Martin F, Mukamel S, Sekikawa T, Gelin MF, Townsend D, Makhov DV, Neville SP. . Faraday Discussions 2016, 194, 209-257.

  • Reviews

    • Milne CJ, Penfold TJ, Chergui M. . Coordination Chemistry Review 2014, 277-278, 44-68.
    • Penfold TJ, Milne CJ, Chergui M. Recent advances in ultrafast X-ray absorption spectroscopy of liquids. Advances in Chemical Physics 2013, 153, 1-41.
    • Penfold TJ, Tavernelli I, Milne CJ, Chergui M. Hydrophobicity with atomic resolution: Steady state and ultrafast X-ray absorption and molecular dynamics studies. Pure and Applied Chemistry 2013, 85, 53-60.
    • Milne CJ, vanderVeen RM, Pham VT, Lima FA, Rittmann-Frank H, Reinhard M, vanMourik F, Karlsson S, Penfold TJ, Chergui M. Ultrafast X-ray Absorption Studies of the Structural Dynamics of Molecular and Biological Systems in Solution. Chimia 2011, 65, 303-307.
    • Brunk E, Ashari N, Athri P, Campomanes P, Curchod BFE, Diamantis P, Doemer M, Garrec J, Laktionov A, Micciarelli M, Neri M, Palermo G, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems. Chimia 2011, 65, 667-671.
    • Curchod BFE, Campomanes PC, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena. Chimia 2011, 65, 330-333.