2026
- 90, “Correcting hybrid density functionals to model Y6 and other
non-fullerene acceptors”, arXiv (arXiv:2603.05379) (2026), arXiv:2603.05379.
- 89, “Evidence for Photoinduced Polaron Generation in a High
Persistence Length Low Bandgap Conjugated Polymer in Solution”, The
Journal of Physical Chemistry B (2026), doi:10.1021/acs.jpcb.5c07501.
2025
- P3, “Machine learning based methods of analysing drug-like
molecules”, US Patent App. 19/037,738 (2025).
- P2, “Computer implemented method and system for small molecule drug
discovery”, US Patent 12,283,350 (2025).
- 88, “Machine learning intermolecular transfer integrals with compact
atomic cluster representations”, arXiv (arXiv:2511.06551) (2025), arXiv:2511.06551.
- 87, “Cross-disciplinary perspectives on the potential for artificial
intelligence across chemistry”, Chemical Society Reviews 54 (11),
5433-5469 (2025), doi:10.1039/d5cs00146c.
2024
- 86, “Synthesis of model heterojunction interfaces reveals
molecular-configuration-dependent photoinduced charge transfer”, Nature
Chemistry 16 (9), 1453-1461 (2024), doi:10.1038/s41557-024-01578-x.
- 85, “Suppression of Dexter transfer by covalent encapsulation for
efficient matrix-free narrowband deep blue hyperfluorescent OLEDs”,
Nature materials 23 (4), 519-526 (2024), doi:10.1038/s41563-024-01812-4.
- 84, “Roadmap on established and emerging photovoltaics for
sustainable energy conversion”, Journal of Physics: Energy 6 (4), 041501
(2024), doi:10.1088/2515-7655/ad7404.
- 83, “Perpendicular crossing chains enable high mobility in a
noncrystalline conjugated polymer”, Proceedings of the National Academy
of Sciences 121 (37), e2403879121 (2024), doi:10.1073/pnas.2403879121.
- 82, “Anisotropic electron–phonon interactions in 2D lead-halide
perovskites”, Nano letters 24 (28), 8642-8649 (2024), doi:10.1021/acs.nanolett.4c01905.
- 81, “Anharmonic phonons with Gaussian processes”, arXiv
(arXiv:2405.05113) (2024), arXiv:2405.05113.
2023
- P1, “Computer implemented method and system for small molecule drug
discovery”, US Patent App. 18/023,595 (2023).
- 80, “Structure–Property Relationships for the Electronic
Applications of Bis-Adduct Isomers of Phenyl-C61 Butyric Acid Methyl
Ester”, Chemistry of Materials 36 (1), 425-438 (2023), doi:10.1021/acs.chemmater.3c02353.
- 79, “Stable Mott Polaron State Limits the Charge Density in Lead
Halide Perovskites”, ACS Energy Letters 8 (1) , 420–428 (2023), doi:10.1021/acsenergylett.2c01949.
- 78, “Roadmap on Photovoltaic Absorber Materials for Sustainable
Energy Conversion”, arXiv (arXiv:2310.19430) (2023), doi:10.48550/arXiv.2310.19430.
- 77, “Multiple Phonon Modes in Feynman Path-Integral Variational
Polaron Mobility”, Physical Review B 107 (11) , 115203 (2023), doi:10.1103/PhysRevB.107.115203.
- 76, “Controlling Swelling in Mixed Transport Polymers through Alkyl
Side-Chain Physical Cross-Linking”, Proceedings of the National Academy
of Sciences 120 (35) , e2306272120 (2023), doi:10.1073/pnas.2306272120.
- 75, “Confinement and Exciton Binding Energy Effects on Hot Carrier
Cooling in Lead Halide Perovskite Nanomaterials”, ACS Nano 17 (7) ,
6638–6648 (2023), doi:10.1021/acsnano.2c12373.
2022
- 74, “The Role of Long‐Alkyl‐Group Spacers in Glycolated Copolymers
for High‐Performance Organic Electrochemical Transistors”, Advanced
Materials , 2202574 (2022), doi:10.1002/adma.202202574.
- 73, “The Effect of Glycol Side Chains on the Assembly and
Microstructure of Conjugated Polymers”, ACS Nano 16 (12) , 21303–21314
(2022), doi:10.1021/acsnano.2c09464.
- 72, “Predicting Polaron Mobility in Organic Semiconductors with the
Feynman Variational Approach”, arXiv (arXiv:2207.06846) (2022), doi:10.48550/arXiv.2207.06846.
- 71, “Multiple phonon modes in Feynman path-integral variational
polaron mobility”, arXiv (2022) link.
- 70, “Impact of Side-Chain Hydrophilicity on Packing, Swelling, and
Ion Interactions in Oxy-Bithiophene Semiconductors”, Advanced Materials
34 (39) , 2204258 (2022), doi:10.1002/adma.202204258.
- 69, “Impact of Side Chain Hydrophilicity on Packing, Swelling and
Ion Interactions in Oxy-bithiophene Semiconductors”, arXiv (2022) link.
- 68, “High Power Irradiance Dependence of Charge Species Dynamics in
Hybrid Perovskites and Kinetic Evidence for Transient Vibrational Stark
Effect in Formamidinium”, Nanomaterials 12 (10) , 1616 (2022), doi:10.3390/nano12101616.
2021
- 67, “Multipulse Terahertz Spectroscopy Unveils Hot Polaron
Photoconductivity Dynamics in Metal-Halide Perovskites”, The Journal of
Physical Chemistry Letters 12 (36) , 8732–8739 (2021), doi:10.1021/acs.jpclett.1c02102.
- 66, “Giant Huang–Rhys Factor for Electron Capture by the Iodine
Intersitial in Perovskite Solar Cells”, Journal of the American Chemical
Society 143 (24) , 9123–9128 (2021), doi:10.1021/jacs.1c03064.
- 65, “Fröhlich polaron effective mass and localization length in
cubic materials: Degenerate and anisotropic electronic bands”, Physical
Review B 104 (23) (2021), doi:10.1103/physrevb.104.235123.
- 64, “Accelerated Hot-Carrier Cooling in MAPbI3 Perovskite by
Pressure-Induced Lattice Compression”, The Journal of Physical Chemistry
Letters 12 (17) , 4118–4124 (2021), doi:10.1021/acs.jpclett.1c00676.
2020
- 63, “Assessment of dynamic structural instabilities across 24 cubic
inorganic halide perovskites”, The Journal of Chemical Physics 152 (2) ,
024703 (2020), doi:10.1063/1.5131575.
2019
- 62, “Sparse hierarchical representation learning on molecular
graphs”, Accepted as a DLG 2019 workshop paper at KDD 2019 (2019).
- 61, “Relating Chain Conformation to the Density of States and Charge
Transport in Conjugated Polymers: The Role of the $\beta$ -phase in
Poly(9, 9-dioctylfluorene)”, Physical Review X 9 (2) (2019), doi:10.1103/physrevx.9.021038.
- 60, “Impact of nonparabolic electronic band structure on the optical
and transport properties of photovoltaic materials”, Physical Review B
99 (8) (2019), doi:10.1103/physrevb.99.085207.
- 59, “Dielectric and ferroic properties of metal halide perovskites”,
APL Materials 7 (1) , 010901 (2019), doi:10.1063/1.5079633.
- 58, “Descriptors for Electron and Hole Charge Carriers in Metal
Oxides”, The Journal of Physical Chemistry Letters (2019), doi:10.1021/acs.jpclett.9b03398.
- 57, “Atomistic insights into the order\textendashdisorder transition
in Cu2ZnSnS4 solar cells from Monte Carlo simulations”, Journal of
Materials Chemistry A 7 (1) , 312–321 (2019), doi:10.1039/c8ta04812f.
2018
- 56, “Ultrafast Intraband Spectroscopy of Hot-Carrier Cooling in
Lead-Halide Perovskites”, ACS Energy Letters 3 (9) , 2199–2205 (2018),
doi:10.1021/acsenergylett.8b01227.
- 55, “Rotational Cation Dynamics in Metal Halide Perovskites: Effect
on Phonons and Material Properties”, The Journal of Physical Chemistry
Letters , 5987–5997 (2018), doi:10.1021/acs.jpclett.8b02227.
- 54, “PolaronMobility.jl: Implementation of the Feynman variational
polaron model”, Journal of Open Source Software 3 (28) , 566 (2018), doi:10.21105/joss.00566.
- 53, “Polaron States in Fullerene Adducts Modeled by Coarse-Grained
Molecular Dynamics and Tight Binding”, The Journal of Physical Chemistry
Letters 9 (22) , 6616–6623 (2018), doi:10.1021/acs.jpclett.8b02320.
- 52, “Highly Luminescent Encapsulated Narrow Bandgap Polymers Based
on Diketopyrrolopyrrole”, Journal of the American Chemical Society 140
(5) , 1622–1626 (2018).
- 51, “Dynamic symmetry breaking and spin splitting in metal halide
perovskites”, Physical Review B 98 (8) (2018), doi:10.1103/physrevb.98.085108.
- 50, “Acoustic phonon lifetimes limit thermal transport in
methylammonium lead iodide”, Proceedings of the National Academy of
Sciences 115 (47) , 11905–11910 (2018), doi:10.1073/pnas.1812227115.
2017
- 49, “Synthesis and Exciton Dynamics of Donor-Orthogonal Acceptor
Conjugated Polymers: Reducing the Singlet–Triplet Energy Gap”, Journal
of the American Chemical Society 139 (32) , 11073–11080 (2017).
- 48, “Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium
Halide Perovskites CsSnX3 and CsPbX3 (X= F, Cl, Br, I)”, The journal of
physical chemistry letters 8 (19) , 4720–4726 (2017).
- 47, “Slow cooling of hot polarons in halide perovskite solar cells”,
ACS energy letters 2 (12) , 2647–2652 (2017).
- 46, “Perspective: Theory and simulation of hybrid halide
perovskites”, The Journal of chemical physics 146 (22) , 220901
(2017).
- 45, “Organic cation rotation and immobilization in pure and mixed
methylammonium lead-halide perovskites”, Journal of the American
Chemical Society 139 (11) , 4068–4074 (2017).
- 44, “Emergent properties of an organic semiconductor driven by its
molecular chirality”, ACS nano 11 (8) , 8329–8338 (2017).
- 43, “Calculating polaron mobility in halide perovskites”, Physical
Review B 96 (19) , 195202 (2017), doi:10.1103/PhysRevB.96.195202.
2016
- 42, “What is moving in hybrid halide perovskite solar cells?”,
Accounts of chemical research 49 (3) , 528–535 (2016).
- 41, “Research Update: Relativistic origin of slow electron-hole
recombination in hybrid halide perovskite solar cells”, APL Materials 4
(9) , 091501 (2016), doi:10.1063/1.4955028.
- 40, “Phonon anharmonicity, lifetimes, and thermal transport in CH 3
NH 3 PbI 3 from many-body perturbation theory”, Physical Review B 94
(22) , 220301 (2016).
- 39, “Molecular Motion and Dynamic Crystal Structures of Hybrid
Halide Perovskites”, Organic-Inorganic Halide Perovskite Photovoltaics ,
1–17 (2016).
- 38, “Dynamic disorder, phonon lifetimes, and the assignment of modes
to the vibrational spectra of methylammonium lead halide perovskites”,
Physical Chemistry Chemical Physics 18 (39) , 27051–27066 (2016), doi:10.1039/c6cp03474h.
- 37, “Direct Observation of Dynamic Symmetry Breaking above Room
Temperature in Methylammonium Lead Iodide Perovskite”, ACS Energy
Letters 1 (4) , 880–887 (2016).
- 36, “Computational Screening of All Stoichiometric Inorganic
Materials”, Chem 1 (4) , 617–627 (2016).
- 35, “Computational materials design of crystalline solids”, Chemical
Society Reviews (2016).
- 34, “A photon ratchet route to high-efficiency hybrid halide
perovskite intermediate band solar cells”, arXiv preprint
arXiv:1611.09786 (2016).
2015
- 33, “The dynamics of methylammonium ions in hybrid organic-inorganic
perovskite solar cells”, Nature communications 6 (2015).
- 32, “Role of microstructure in the electron–hole interaction of
hybrid lead halide perovskites”, Nature photonics 9 (10) , 695–701
(2015).
- 31, “Real-time observation of organic cation reorientation in
methylammonium lead iodide perovskites”, The journal of physical
chemistry letters 6 (18) , 3663–3669 (2015).
- 30, “Polaron pair mediated triplet generation in polymer/fullerene
blends”, Nature communications 6 (2015).
- 29, “Modular design of SPIRO-OMeTAD analogues as hole transport
materials in solar cells”, Chemical Communications 51 (43) , 8935–8938
(2015).
- 28, “Models of charge pair generation in organic solar cells”,
Physical Chemistry Chemical Physics 17 (4) , 2311–2325 (2015).
- 27, “Lattice dynamics and vibrational spectra of the orthorhombic,
tetragonal, and cubic phases of methylammonium lead iodide”, Physical
Review B 92 (14) , 144308 (2015).
- 26, “Ionic transport in hybrid lead iodide perovskite solar cells”,
Nature communications 6 (2015).
- 25, “Influence of Intermolecular Interactions on the Reorganization
Energy of Charge Transfer between Surface-Attached Dye Molecules”, The
Journal of Physical Chemistry C 119 (43) , 24337–24341 (2015).
- 24, “Influence of a nearby substrate on the reorganization energy of
hole exchange between dye molecules”, Physical Chemistry Chemical
Physics 17 (11) , 7345–7354 (2015).
- 23, “Ferroelectric materials for solar energy conversion:
photoferroics revisited”, Energy & Environmental Science 8 (3) ,
838–848 (2015).
- 22, “Distinguishing the influence of structural and energetic
disorder on electron transport in fullerene multi-adducts”, Materials
Horizons 2 (1) , 113–119 (2015).
- 21, “Cubic perovskite structure of black formamidinium lead iodide,
$\alpha$-[HC (NH2) 2] PbI3, at 298 K”, The Journal of Physical Chemistry
Letters 6 (16) , 3209–3212 (2015).
- 20, “Band alignment of the hybrid halide perovskites CH 3 NH 3 PbCl
3, CH 3 NH 3 PbBr 3 and CH 3 NH 3 PbI 3”, Materials Horizons 2 (2) ,
228–231 (2015).
2014
- 19, “Parameter free calculation of the subgap density of states in
poly (3-hexylthiophene)”, Faraday discussions 174 , 255–266 (2014).
- 18, “Molecular ferroelectric contributions to anomalous hysteresis
in hybrid perovskite solar cells”, Apl Materials 2 (8) , 081506
(2014).
- 17, “Influence of chemical structure on the charge transfer state
spectrum of a polymer: fullerene complex”, The Journal of Physical
Chemistry C 118 (16) , 8253–8261 (2014).
- 16, “Influence of bridging atom and side chains on the structure and
crystallinity of cyclopentadithiophene–benzothiadiazole polymers”,
Chemistry of Materials 26 (2) , 1226–1233 (2014).
- 15, “Effect of Molecular Fluctuations on Hole Diffusion within Dye
Monolayers”, Chemistry of Materials 26 (16) , 4731–4740 (2014).
- 14, “Atomistic origins of high-performance in hybrid halide
perovskite solar cells”, Nano letters 14 (5) , 2584–2590 (2014).
2013
- 13, “Novel BODIPY-based conjugated polymers donors for organic
photovoltaic applications”, Rsc Advances 3 (26) , 10221–10229
(2013).
- 12, “Isostructural, deeper highest occupied molecular orbital
analogues of poly (3-hexylthiophene) for high-open circuit voltage
organic solar cells”, Chemistry of Materials 25 (21) , 4239–4249
(2013).
- 11, “Effect of fluorination on the properties of a donor–acceptor
copolymer for use in photovoltaic cells and transistors”, Chemistry of
Materials 25 (3) , 277–285 (2013).
- 10, “Controlling microstructure of pentacene derivatives by solution
processing: impact of structural anisotropy on optoelectronic
properties”, Acs Nano 7 (9) , 7983–7991 (2013).
2012
- PhD Thesis: PhD Computational Modelling and Design of Conjugated
Molecular Electronic Materials. Supervised by Prof. Jenny Nelson and
Prof. Donal Bradley. DOI:doi.org/10.6084/m9.figshare.91370.
2011
- 9, “Soluble fullerene derivatives: The effect of electronic
structure on transistor performance and air stability”, Journal of
Applied Physics 110 (1) , 014506 (2011).
2010
- 8, “Energetic disorder in higher fullerene adducts: A quantum
chemical and voltammetric study”, Advanced Materials 22 (43) , 4881–4884
(2010).
- 7, “A numerical study of mobility in thin films of fullerene
derivatives”, The Journal of chemical physics 132 (6) , 064904
(2010).
2009
- 6, “The Effect of Morphology on Electron Field-Effect Mobility in
Disordered C60 Thin Films”, Nano letters 9 (3) , 1085–1090 (2009).
- 5, “Modeling charge transport in organic photovoltaic materials”,
Accounts of chemical research 42 (11) , 1768–1778 (2009).
2008
- 4, “Zero-point fluctuations in naphthalene and their effect on
charge transport parameters”, The Journal of Physical Chemistry A 112
(38) , 9113–9117 (2008).
- 3, “Binary organic photovoltaic blends: a simple rationale for
optimum compositions”, Advanced Materials 20 (18) , 3510–3515
(2008).
2007
- 2, “Predictive study of charge transport in disordered
semiconducting polymers”, Nano letters 7 (6) , 1785–1788 (2007).
2006
- MSci Thesis, supervised by Prof. Geoff New. “Unstable Optical
Resonators & Fractal Light” arXiv:physics/0612027v1.
- 1, “Influence of polymer-blend morphology on charge transport and
photocurrent generation in donor-acceptor polymer blends”, Nano letters
6 (8) , 1674–1681 (2006).