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Browsing publications by Dr Thomas Penfold.

Newcastle AuthorsTitleYearFull text
Nathan Davison
Dr Paul Waddell
Dr Casey Dixon
Dr Corinne Wills
Dr Thomas Penfold
et al.
A monomeric (trimethylsilyl) methyl lithium complex: synthesis, structure, decomposition and preliminary reactivity studies2022
Conor Rankine
Dr Thomas Penfold
Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network2022
Luke Watson
Conor Rankine
Dr Thomas Penfold
Beyond Structural Insight: A Deep Neural Network for the Prediction of Pt L2/3-edge X-ray Absorption Spectra2022
Dr Osama El-Zubir
Pablo Rojas Martinez
Dr Gema Dura
Lamia Al-Mahamad
Dr Thomas Pope
et al.
Circularly polarised luminescence in an RNA-based homochiral, self-repairing, coordination polymer hydrogel2022
Dr Thomas Penfold
Direct observation of ultrafast exciton localization in an organic semiconductor with soft X-ray transient absorption spectroscopy2022
Zheng Tan
Dr Thomas Penfold
Efficient Adversarial Generation of Thermally Activated Delayed Fluorescence Molecules2022
Nawaf Algoazy
Rebecca Clarke
Dr Thomas Penfold
Dr Paul Waddell
Dr Mike Probert
et al.
NIR Circularly Polarised Luminescence from Helically-Extended Chiral N,N,O,O-Boron Chelated Dipyrromethenes2022
Dr Julien Eng
Dr Thomas Penfold
Photoinduced Jahn–Teller switch in Mn(III) terpyridine complexes2022
Shawana Ahmad
Dr Julien Eng
Dr Thomas Penfold
Rapid Predictions of the Colour Purity of Luminescent Organic Molecules2022
Nathan Davison
Emanuele Falbo
Dr Paul Waddell
Dr Thomas Penfold
Dr Erli Lu
et al.
A Monomeric Methyllithium Complex: Synthesis and Structure2021
Dr Yvelin Giret
Dr Julien Eng
Dr Thomas Pope
Dr Thomas Penfold
A Quantum Dynamics Study of the Hyperfluorescence Mechanism2021
Marwah Madkhali
Conor Rankine
Dr Thomas Penfold
Enhancing the Analysis of Disorder in X-Ray Absorption Spectra: Application of Deep Neural Networks to T-jump-X-ray Probe Experiments2021
Dr Thomas Penfold
Exceptionally Fast Radiative Decay of a Dinuclear Platinum Complex Through Thermally Activated Delayed Fluorescence2021
Dr Thomas Penfold
Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene‐Metal‐Amide Emitters2021
Dr Thomas Penfold
Intrinsic photogeneration of long-lived charges in a donor- orthogonal acceptor conjugated polymer2021
Josh Horton
Dr Thomas Penfold
Dr Daniel Cole
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field2021
Josh Littlefair
Dr Daniel Cole
Dr Thomas Penfold
On assessing functional errors in density functional theory using atomisation energies and electric field gradients2021
Emanuele Falbo
Conor Rankine
Dr Thomas Penfold
On the Analysis of X-ray Absorption Spectra for Polyoxometallates2021
Beth Laidlaw
Dr Julien Eng
Dr Thomas Penfold
On the factors influencing the chiroptical response of conjugated polymer thin films2021
Dr Julien Eng
Dr Thomas Penfold
Open questions on the photophysics of thermally activated delayed fluorescence2021
Dr Thomas Penfold
Pathways to increase the dissymmetry in the interaction of chiral light and chiral molecules2021
Conor Rankine
Dr Thomas Penfold
Progress in the Theory of X‐ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics2021
Beth Laidlaw
Dr Thomas Penfold
Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter2021
Dr Thomas Penfold
Vibrational Coherence Spectroscopy Identifies Ultrafast Branching in an Iron(II) Sensitizer2021
Conor Rankine
Marwah Madkhali
Dr Thomas Penfold
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra2020
Conor Rankine
Marwah Madkhali
Dr Thomas Penfold
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra2020
Dr Julien Eng
Stuart Thompson
Dr Thomas Penfold
Competition between the Heavy Atom Effect and Vibronic Coupling in Donor-Bridge-Acceptor Organometallics2020
Dr Thomas Penfold
Femtosecond X-ray emission study of the spin cross-over dynamics in haem proteins2020
Dr Julien Eng
Dr Thomas Penfold
Hydrostatic Pressure-Induced Spectral Variation of Reichardt’s Dye: A Polarity/Pressure Dual Indicator2020
Dr Yvelin Giret
Dr Thomas Penfold
Real-Time Electron Nanoscopy of Photovoltaic Absorber Formation from Kesterite Nanoparticles2020
Emanuele Falbo
Dr Thomas Penfold
Redox Potentials of Polyoxometalates from Implicit Solvent Model and QM/MM Molecular Dynamics2020
Abdu Alsimaree
Dr Paul Waddell
Dr Mike Probert
Dr Thomas Penfold
Dr Julian Knight
et al.
Synthesis of 3,5-Dichloro-4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) via Cu(OTf)2 Mediated Oxidative Nucleophilic Substitution of Hydrogen by Chloride2020
Maymoon Madkhali
Conor Rankine
Dr Thomas Penfold
The Role of Structural Representation in the Performance of a Deep Neural Network for X-Ray Spectroscopy2020
Dr Julien Eng
Dr Thomas Penfold
Understanding and Designing Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation2020
Dr Julien Eng
Dr Thomas Penfold
Vibrational coherences in manganese single-molecule magnets after ultrafast photoexcitation2020
Dr Julien Eng
Dr Jerry Hagon
Dr Thomas Penfold
D-A3 TADF Emitters: The Role of the Density of States for Achieving Faster Triplet Harvesting Rates2019
Dr Thomas Penfold
Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method2019
Yang Cao
Dr Julien Eng
Dr Thomas Penfold
Excited State Intramolecular Proton Transfer Dynamics for Triplet Harvesting in Organic Molecules2019
Dr Thomas Penfold
Hydrostatic Pressure‐Controlled Ratiometric Luminescence Responses of Dibenzo[a,j]phenazine‐Cored Mechanoluminophore2019
Beth Laidlaw
Dr Thomas Penfold
Inverting the Handedness of Circularly Polarized Luminescence from Light-Emitting Polymers Using Film Thickness2019
Dr Julien Eng
Beth Laidlaw
Dr Thomas Penfold
On the geometry dependence of tuned range-separated hybrid functionals2019
Dr Thomas Penfold
Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics2019
Jamie Gibson
Beth Laidlaw
Dr Thomas Penfold
The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence2019
Dr Thomas Northey
Dr Thomas Penfold
Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy2019
Dr Thomas Northey
Dr Thomas Penfold
Ultrafast Nonadiabatic Dynamics Probed by Nitrogen K-edge Absorption Spectroscopy2019
Dr Julien Eng
Dr Theo Keane
Dr Thomas Penfold
Understanding the Potential for Efficient Triplet Harvesting with Hot Excitons2019
Stuart Thompson
Dr Thomas Penfold
1,2,4-Triazines in the Synthesis of Bipyridine Bisphenolate ONNO Ligands and Their Highly Luminescent Tetradentate Pt(II) Complexes for Solution-Processable OLEDs2018
Dr Thomas Penfold
How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations2018
Dr Thomas Northey
Dr Thomas Penfold
Non-equilibrium x-ray spectroscopy using direct quantum dynamics2018
Dr Thomas Penfold
Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy2018
Dr Thomas Penfold
Spin-Vibronic Mechanism for Intersystem Crossing2018
Jamie Gibson
Dr Thomas Penfold
The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores2018
Dr Thomas Northey
Dr Thomas Penfold
The intersystem crossing mechanism of an ultrapure blue organoboron emitter2018
Dr Julien Eng
Dr Thomas Penfold
The intersystem crossing of a cyclic (alkyl)(amino) carbene gold (i) complex2018
Dr Thomas Penfold
The Theory of Thermally Activated Delayed Fluorescence for Organic Light Emitting Diodes2018
Dr Julien Eng
Dr Thomas Penfold
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 Pairs2018
Dr Thomas Penfold
Accelerating Direct Quantum Dynamics using Graphical Processing Units2017
Rebecca Clarke
Dr Kin Lok Ho
Abdu Alsimaree
Dr Paul Waddell
Dr Julian Knight
et al.
Circularly Polarised Luminescence from Helically Chiral 'Confused' N,N,O,C-Boron-Chelated Dipyrromethenes (BODIPYs)2017
Dr Graham Cooper
Dr Chris Medcraft
Josh Littlefair
Dr Thomas Penfold
Dr Nick Walker
et al.
Halogen bonding properties of 4-iodopyrazole and 4-bromopyrazole characterised by rotational spectroscopy and ab initio calculations2017
Fiona Black
Dr Gareth Summers
Dr Thomas Penfold
Dr Elizabeth Gibson
Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy2017
Dr Thomas Penfold
Luminescent Gold(III) Thiolates: Supramolecular Interactions Trigger and Control Switchable Photoemissions from Bimolecular Excited States2017
Jamie Gibson
Dr Thomas Penfold
Nonadiabatic Coupling Reduces the Activation Energy in Thermally Activated Delayed Fluorescence2017
Dr Thomas Penfold
Photoaquation Mechanism of Hexacyanoferrate(II) ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies2017
Dr Thomas Penfold
Photophysics of a Copper Phenanthroline Elucidated by Trajectory and Wavepacket-based Quantum Dynamics: A Synergetic Approach2017
Dr Thomas Penfold
Photophysics of thermally activated delayed fluorescence in organic molecules2017
Dr Thomas Penfold
Photophysics of thermally activated delayed fluorescence molecules2017
Kenneth Etherington
Jamie Gibson
Dr Thomas Northey
Dr Thomas Penfold
Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters2017
Glenn Lamming
Dr Thomas Penfold
Emeritus Professor Bill Clegg
Dr Paul Waddell
Dr Mike Probert
et al.
Structural Diversity and Argentophilic Interactions in 1-D Silver-based Coordination Polymers2017
Dr Thomas Northey
Dr Thomas Penfold
The Contributions of Molecular Vibrations and Higher Triplet Levels to the Intersystem Crossing Mechanism in Metal-Free Organic Emitters2017
Dr Thomas Northey
Dr Thomas Penfold
The Role of Solid State Solvation on the Charge Transfer State of a Thermally Activated Delayed Fluorescence Emitter2017
Dr Thomas Penfold
Dr Gareth Roberts
Electronic and non-adiabatic dynamics: general discussion2016
Dr Thomas Penfold
Establishing nonlinearity thresholds with ultraintense X-ray pulses2016
Dr Thomas Penfold
Femtosecond X-ray absorption and emission spectroscopy on zno nanoparticles in solution2016
Dr Thomas Penfold
High-Efficiency Iron Photosensitizer Explained With Quantum Wavepacket Dynamics2016
Dr Thomas Penfold
Investigating DNA Radiation Damage Using X-Ray Absorption Spectroscopy2016
Dr Thomas Penfold
Probing Spin-Vibronic Dynamics Using Femtosecond X-ray Spectroscopy2016
Jamie Gibson
Dr Thomas Penfold
Revealing the spin–vibronic coupling mechanism of thermally activated delayed fluorescence2016
Dr Thomas Penfold
Structural dynamics: general discussion2016
Dr Thomas Penfold
The Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex2016
Jamie Gibson
Dr Thomas Penfold
The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in TADF molecules2016
Dr Thomas Penfold
Vibrational and condensed phase dynamics: general discussion2016
Dr Thomas Penfold
Dr sarah Johnson
Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy2015
Dr Thomas Penfold
Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited‐State Proton Transfer of 4‐Hydroxyacridine2015
Dr Thomas Penfold
NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy2015
Dr Thomas Penfold
On Predicting the Excited State Properties of Thermally Activated Delayed Fluorescence Emitters2015
Dr Thomas Penfold
Probing Wavepacket Dynamics using Ultrafast X-ray Spectroscopy2015
Dr Thomas Penfold
Synthesis and Luminescence Modulation of Pyrazine-Based Gold(III) Pincer Complexes2015
Dr Thomas Penfold
Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)–Phenanthroline Complexes2015
Dr Thomas Penfold
Ultrafast core-loss spectroscopy in four-dimensional electron microscopy2015
Dr Thomas Penfold
A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)-Phenanthroline2014
Dr Thomas Penfold
A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex2014
Dr Thomas Penfold
Characterizing the Structure and Defect Concentration of ZnO Nanoparticles in a Colloidal Solution2014
Dr Thomas Penfold
Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation2014
Dr Thomas Penfold
Mapping of the Photoinduced Electron Traps in TiO2 by Picosecond X-ray Absorption Spectroscopy2014
Dr Thomas Penfold
Photooxidation and photoaquation of iron hexacyanide in aqueous solutions: A picosecond X-ray absorption study2014
Dr Thomas Penfold
Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy2014
Dr Thomas Penfold
Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy2014
Dr Thomas Penfold
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies2014
Dr Thomas Penfold
X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions2014
Dr Thomas Penfold
A wavelet analysis for the X-ray absorption spectra of molecules2013
Dr Thomas Penfold
The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+2013
Dr Thomas Penfold
X-ray Absorption Spectroscopy of Ground and Excited Rhenium-Carbonyl-Diimine Complexes: Evidence for a Two-Center Electron Transfer2013