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List of works by Thomas J. Penfold

1,2,4-Triazines in the Synthesis of Bipyridine Bisphenolate ONNO Ligands and Their Highly Luminescent Tetradentate Pt(II) Complexes for Solution-Processable OLEDs.

scientific article published on 14 March 2018

A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

scientific article published on 05 May 2020

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)–Phenanthroline

article

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

article

A femtosecond fluorescence study of vibrational relaxation and cooling dynamics of UV dyes

scientific article published on 3 February 2012

A model Hamiltonian to simulate the complex photochemistry of benzene II.

scientific article published in August 2009

A quantum dynamics study of the hyperfluorescence mechanism

scientific article published in 2021

A wavelet analysis for the X-ray absorption spectra of molecules.

scientific article

Accelerating direct quantum dynamics using graphical processing units

scientific article published on 10 April 2017

Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network

scientific article published in 2022

Characterizing the Structure and Defect Concentration of ZnO Nanoparticles in a Colloidal Solution

Competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene.

scientific article published on 8 June 2010

Competition between the heavy atom effect and vibronic coupling in donor-bridge-acceptor organometallics

scientific article published on 01 February 2020

Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation.

scientific article

D–A3 TADF emitters: the role of the density of states for achieving faster triplet harvesting rates

scientific article published in 2019

Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex

article published in 2016

Electronic and non-adiabatic dynamics: general discussion

scientific article published on 01 December 2016

Erratum: Local control theory in trajectory-based nonadiabatic dynamics [Phys. Rev. A84, 042507 (2011)]

scholarly article published in Physical Review A

Establishing nonlinearity thresholds with ultraintense X-ray pulses

scientific article

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid.

scientific article

Excited State Intramolecular Proton Transfer Dynamics for Triplet Harvesting in Organic Molecules

scientific article published on 21 March 2019

Femtosecond X-ray Absorption and Emission Spectroscopy on ZnO Nanoparticles in Solution

Femtosecond X-ray emission study of the spin cross-over dynamics in haem proteins

scientific article published on 18 August 2020

Front Cover: Hydrostatic Pressure‐Controlled Ratiometric Luminescence Responses of a Dibenzo[ a,j ]phenazine‐Cored Mechanoluminophore (ChemPhotoChem 12/2019)

scientific article published in December 2019

Frontispiece: Luminescent Gold(III) Thiolates: Supramolecular Interactions Trigger and Control Switchable Photoemissions from Bimolecular Excited States

Halogen bonding properties of 4-iodopyrazole and 4-bromopyrazole explored by rotational spectroscopy and ab initio calculations

scientific article published in December 2017

High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics

scientific article published on 17 May 2016

How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

article

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Hydrostatic Pressure‐Controlled Ratiometric Luminescence Responses of a Dibenzo[ a,j ]phenazine‐Cored Mechanoluminophore

scientific article published on 21 August 2019

Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy

scientific article published on 24 August 2015

Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene‐Metal‐Amide Emitters

scientific article published on 25 September 2020

Inverting the Handedness of Circularly Polarized Luminescence from Light-Emitting Polymers Using Film Thickness

scientific article published on 26 June 2019

Investigating DNA Radiation Damage Using X-Ray Absorption Spectroscopy

scientific article

Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy

scientific article

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

scientific article published on 3 June 2015

Local control of multidimensional dynamics

scientific article

Local control theory in trajectory-based nonadiabatic dynamics

article

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

scientific article published on January 2013

Luminescent Gold(III) Thiolates: Supramolecular Interactions Trigger and Control Switchable Photoemissions from Bimolecular Excited States

scientific article

Mapping of the Photoinduced Electron Traps in TiO2by Picosecond X-ray Absorption Spectroscopy

scientific article published on 12 May 2014

Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

scientific article published on 01 January 2011

Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

scientific article published on 15 July 2021

NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy

scientific article

Non-equilibrium x-ray spectroscopy using direct quantum dynamics

article

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

article

Nonadiabatic coupling reduces the activation energy in thermally activated delayed fluorescence

scientific article published on 13 March 2017

On Predicting the Excited-State Properties of Thermally Activated Delayed Fluorescence Emitters

On the geometry dependence of tuned-range separated hybrid functionals

scientific article published on 28 May 2019

Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies

scientific article

Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study.

scientific article published on March 2014

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

scientific article published on 01 August 2017

Photophysics of thermally activated delayed fluorescence molecules.

scientific article published on 9 March 2017

Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy

scientific article

Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy

scientific article published on 01 November 2014

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

scientific article published on 01 January 2014

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

scientific article

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

scholarly article by G Capano et al published 23 September 2015 in Journal of Physics B

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems

scientific article published on January 2011

Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene

scientific article published on November 2012

Recent experimental and theoretical developments in time-resolved X-ray spectroscopies

Redox Potentials of Polyoxometalates from an Implicit Solvent Model and QM/MM Molecular Dynamics

scientific article published on 18 June 2020

Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters.

scientific article published on 13 April 2017

Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy

scientific article published on 2 February 2018

Revealing the spin-vibronic coupling mechanism of thermally activated delayed fluorescence

scientific article

Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics

scientific article published on 01 September 2019

Simulations of X-ray absorption spectra: the effect of the solvent.

scientific article published on 29 May 2012

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

Solvent-Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

scientific article published on 24 May 2013

Spin-Vibronic Mechanism for Intersystem Crossing

scientific article published on 20 March 2018

Structural Diversity and Argentophilic Interactions in One-Dimensional Silver-Based Coordination Polymers

article

Structural dynamics: general discussion

scientific article published on 01 December 2016

Synthesis and luminescence modulation of pyrazine-based gold(III) pincer complexes.

scientific article published in October 2015

The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules

scientific article

The Role of Structural Representation in the Performance of a Deep Neural Network for X-Ray Spectroscopy

June 2020 scientific article in Molecules

The contributions of molecular vibrations and higher triplet levels to the intersystem crossing mechanism in metal-free organic emitters

The effect of molecular distortions on spin–orbit coupling in simple hydrocarbons

The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores

The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence

scientific article published in 2019

The intersystem crossing mechanism of an ultrapure blue organoboron emitter

The intersystem crossing of a cyclic (alkyl)(amino) carbene gold (i) complex

scientific article published on 01 July 2018

The photodissociation of ozone: a quasi-classical approach to a quantum dynamics problem

scientific article

The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited

scientific article published in August 2013

The role of solid state solvation on the charge transfer state of a thermally activated delayed fluorescence emitter

The theory of thermally activated delayed fluorescence for organic light emitting diodes.

scientific article published on 3 April 2018

Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

scientific article published on 24 June 2015

Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy.

scientific article

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.

scientific article published on 16 April 2018

Ultrafast X-ray absorption studies of the structural dynamics of molecular and biological systems in solution

scientific article published on January 2011

Ultrafast anisotropic x-ray scattering in the condensed phase

Ultrafast core-loss spectroscopy in four-dimensional electron microscopy

scientific article

Ultrafast dynamics of the S1 excited state of benzene

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy

scientific article published on 29 August 2019

Understanding and Designing Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation

scientific article published on 08 April 2020

Understanding the potential for efficient triplet harvesting with hot excitons

scientific article published on 01 July 2019

Vibrational Coherences in Manganese Single-molecule Magnets after Ultrafast Photoexcitation

Vibrational and condensed phase dynamics: general discussion

scientific article published on 01 December 2016

Vibrational coherences in manganese single-molecule magnets after ultrafast photoexcitation

scientific article published on 02 March 2020

X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions

scientific article published on 25 September 2014

X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer.

scientific article published on 4 January 2013

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