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Number of items: 55.
Article
Bennett, Olivia;
Freibert, Antonia;
Spinlove, K Eryn;
Worth, Graham A;
(2024)
Prediction through quantum dynamics simulations: Photo-excited cyclobutanone.
The Journal of Chemical Physics
, 160
(17)
, Article 174305. 10.1063/5.0203654.
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Bosse, L;
Mant, BP;
Schleier, D;
Gerlach, M;
Fischer, I;
Krueger, A;
Hemberger, P;
(2021)
Threshold Photoelectron Spectrum of Cyclobutadiene: Comparison with Time-Dependent Wavepacket Simulations.
Journal of Physical Chemistry Letters
, 12
(29)
pp. 6901-6906.
10.1021/acs.jpclett.1c01848.
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Bourne-Worster, Susannah;
Worth, Graham A;
(2024)
Quantum dynamics of excited state proton transfer in green fluorescent protein.
The Journal of Chemical Physics
, 160
(6)
, Article 065102. 10.1063/5.0188834.
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Broughton, Joseph J;
Patra, Sarbani;
Parkes, Michael A;
Worth, Graham A;
Fielding, Helen H;
(2024)
A multiphoton ionisation photoelectron imaging
study of thiophene.
Physical Chemistry Chemical Physics
10.1039/d4cp02504k.
(In press).
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Christopoulou, G;
Freibert, A;
Worth, GA;
(2021)
Improved algorithm for the direct dynamics variational multi-configurational Gaussian method.
Journal of Chemical Physics
, 154
(12)
, Article 124127. 10.1063/5.0043720.
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Christopoulou, G;
Tran, T;
Worth, GA;
(2021)
Direct nonadiabatic quantum dynamics simulations of the photodissociation of phenol.
Physical Chemistry Chemical Physics
10.1039/d1cp01843d.
(In press).
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Cigrang, Leon LE;
Worth, Graham A;
(2024)
Modeling Photodissociation: Quantum Dynamics Simulations of Methanol.
The Journal of Physical Chemistry A
, 128
(36)
pp. 7546-7557.
10.1021/acs.jpca.4c03612.
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Cigrang, LLE;
Green, JA;
Gómez, S;
Cerezo, J;
Improta, R;
Prampolini, G;
Santoro, F;
(2024)
Non-adiabatic direct quantum dynamics using force fields: Toward solvation.
The Journal of Chemical Physics
, 160
(17)
, Article 174120. 10.1063/5.0204911.
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Coonjobeeharry, J;
Spinlove, KE;
Sanz Sanz, C;
Sapunar, M;
Došlić, N;
Worth, GA;
(2022)
Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
, 380
(2223)
, Article 20200386. 10.1098/rsta.2020.0386.
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Danilov, Don;
Jenkins, Andrew J;
Bearpark, Michael J;
Worth, Graham A;
Robb, Michael A;
(2023)
Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing.
The Journal of Physical Chemistry Letters
, 14
(26)
pp. 6127-6134.
10.1021/acs.jpclett.3c01187.
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Danilov, Don;
Tran, Thierry;
Bearpark, Michael J;
Marangos, Jonathan P;
Worth, Graham;
Robb, Michael A;
(2022)
How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation.
The Journal of Chemical Physics
10.1063/5.0093780.
(In press).
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Dey, Diptesh;
Kuleff, Alexander I;
Worth, Graham A;
(2022)
Quantum Interference Paves the Way for Long-Lived Electronic Coherences.
Physical Review Letters
, 129
(17)
, Article 173203. 10.1103/physrevlett.129.173203.
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Dey, Diptesh;
Woodhouse, Joanne L;
Taylor, Marcus P;
Fielding, Helen H;
Worth, Graham A;
(2024)
On the multiphoton ionisation photoelectron spectra of phenol.
Physical Chemistry Chemical Physics
10.1039/d3cp05559k.
(In press).
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Di Maiolo, F;
Worth, GA;
Burghardt, I;
(2021)
Multi-layer Gaussian-based multi-configuration time-dependent Hartree (ML-GMCTDH) simulations of ultrafast charge separation in a donor–acceptor complex.
The Journal of Chemical Physics
, 154
(14)
, Article 144106. 10.1063/5.0046933.
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Fielding, HH;
Worth, GA;
(2018)
Using time-resolved photoelectron spectroscopy to unravel the electronic relaxation dynamics of photoexcited molecules.
Chemical Society Reviews
, 47
(2)
pp. 309-321.
10.1039/c7cs00627f.
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Geng, T;
Ehrmaier, J;
Schalk, O;
Richings, GW;
Hansson, T;
Worth, G;
Thomas, RD;
(2020)
Time-Resolved Photoelectron Spectroscopy Studies of Isoxazole and Oxazole.
Journal of Physical Chemistry A
, 124
(20)
pp. 3984-3992.
10.1021/acs.jpca.9b11788.
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Gerlach, Marius;
Mant, Barry;
Preitschopf, Tobias;
Karaev, Emil;
Mayer, Dennis;
Quitián-Lara, Heidy M;
Hemberger, Patrick;
... Fischer, Ingo; + view all
(2023)
Photoelectron spectroscopy and dissociative photoionization of fulminic acid, HCNO.
The Journal of Chemical Physics
, 158
(13)
, Article 134303. 10.1063/5.0142194.
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Giussani, Angelo;
Worth, Graham;
(2022)
On the photorelease of nitric oxide by nitrobenzene derivatives; a CASPT2//CASSCF model.
The Journal of Chemical Physics
, 157
(20)
, Article 204301. 10.1063/5.0125460.
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Giussani, Angelo;
Worth, Graham A;
(2024)
A First Proposal on the Nitrobenzene Photorelease Mechanism of NO2 and Its Relation to NO Formation through a Roaming Mechanism.
The Journal of Physical Chemistry Letters
pp. 2216-2221.
10.1021/acs.jpclett.3c03457.
(In press).
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Giussani, A;
Worth, GA;
(2020)
How important is roaming in the photodegradation of nitrobenzene?
Physical Chemistry Chemical Physics
, 22
(28)
pp. 15945-15952.
10.1039/d0cp02077j.
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Giussani, A;
Worth, GA;
(2020)
On the Intrinsically Low Quantum Yields of Pyrimidine DNA Photodamages: Evaluating the Reactivity of the Corresponding Minimum Energy Crossing Points.
The Journal of Physical Chemistry Letters
, 11
(13)
pp. 4984-4989.
10.1021/acs.jpclett.0c01264.
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Giussani, A;
Worth, GA;
(2019)
Similar chemical structures, dissimilar triplet quantum yields: a CASPT2 model rationalizing the trend of triplet quantum yields in nitroaromatic systems.
Physical Chemistry Chemical Physics
, 21
pp. 10514-10522.
10.1039/c9cp00705a.
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Giussani, A;
Worth, GA;
(2017)
Insights into the Complex Photophysics and Photochemistry of the Simplest Nitroaromatic Compound: A CASPT2//CASSCF Study on Nitrobenzene.
Journal of Chemical Theory and Computation
, 13
(6)
pp. 2777-2788.
10.1021/acs.jctc.6b01149.
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Gómez, S;
Soysal, EN;
Worth, GA;
(2021)
Micro-solvated DMABN: Excited state quantum dynamics and dual fluorescence spectra.
Molecules
, 26
(23)
, Article 7247. 10.3390/molecules26237247.
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Gómez, Sandra;
Singer, Nadja K;
González, Leticia;
Worth, Graham A;
(2023)
Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene?
Canadian Journal of Chemistry
, 101
(9)
pp. 745-757.
10.1139/cjc-2022-0267.
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Gómez, Sandra;
Spinlove, Eryn;
Worth, Graham;
(2024)
Benchmarking non-adiabatic quantum dynamics using the molecular Tully models.
Physical Chemistry Chemical Physics
10.1039/d3cp03964a.
(In press).
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Green, James A;
Gomez, Sandra;
Worth, Graham;
Santoro, Fabrizio;
Improta, Roberto;
(2022)
Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine-Cytosine in Chloroform.
Chemistry - A European Journal
, 28
(57)
, Article e202203016. 10.1002/chem.202201731.
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Guo, H;
Worth, G;
Domcke, W;
(2021)
Quantum dynamics with ab initio potentials.
Journal of Chemical Physics
, 155
, Article 080401. 10.1063/5.0066234.
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Jenkins, AJ;
Spinlove, KE;
Vacher, M;
Worth, GA;
Robb, MA;
(2018)
The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations.
Journal of Chemical Physics
, 149
(9)
10.1063/1.5038428.
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Keß, M;
Worth, G;
Engel, V;
(2016)
Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers.
The Journal of Chemical Physics
, 145
(8)
, Article 084305. 10.1063/1.4961388.
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Kirkby, OM;
Parkes, MA;
Neville, SP;
Worth, GA;
Fielding, HH;
(2017)
Non-radiative relaxation dynamics of pyrrole following excitation in the range 249.5-200nm.
Chemical Physics Letters
, 683
pp. 179-185.
10.1016/j.cplett.2017.04.035.
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Lau, Nicholas A;
Ghosh, Deborin;
Bourne-Worster, Susannah;
Kumar, Rhea;
Whitaker, William A;
Heitland, Jonas;
Davies, Julia A;
... Fielding, Helen H; + view all
(2024)
Unraveling the Ultrafast Photochemical Dynamics of Nitrobenzene in Aqueous Solution.
Journal of the American Chemical Society
10.1021/jacs.3c13826.
(In press).
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Lehr, A;
Gomez Rodriguez, S;
Parkes, MA;
Worth, G;
(2020)
The Role of Vibronic Coupling in the Electronic Spectroscopy of Maleimide: A Multi-Mode and Multi-State Quantum Dynamics Study.
Physical Chemistry Chemical Physics
10.1039/d0cp04514d.
(In press).
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Madsen, NK;
Hansen, MB;
Worth, GA;
Christiansen, O;
(2020)
MR-MCTDH[n]: Flexible Configuration Spaces and Nonadiabatic Dynamics within the MCTDH[n] Framework.
Journal of Chemical Theory and Computation
, 16
(7)
pp. 4087-4097.
10.1021/acs.jctc.0c00379.
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Madsen, NK;
Hansen, MB;
Worth, GA;
Christiansen, O;
(2020)
Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy.
The Journal of Chemical Physics
, 152
(8)
, Article 084101. 10.1063/1.5142459.
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McLaughlin, C;
Assmann, M;
Parkes, MA;
Woodhouse, JL;
Lewin, R;
Hailes, HC;
Worth, GA;
(2017)
ortho and para chromophores of green fluorescent protein: controlling electron emission and internal conversion.
Chemical Science
, 8
(2)
pp. 1621-1630.
10.1039/C6SC03833F.
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Neville, SP;
Kirkby, OM;
Kaltsoyannis, N;
Worth, GA;
Fielding, HH;
(2016)
Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers.
Nature Communications
, 7
, Article 11357. 10.1038/ncomms11357.
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Neville, SP;
Mirmiran, A;
Worth, GA;
Schuurman, MS;
(2019)
Electron transfer in photoexcited pyrrole dimers.
Journal of Chemical Physics
, 151
(16)
, Article 164304. 10.1063/1.5120006.
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Olivucci, M;
Tran, T;
Worth, GA;
Robb, MA;
(2021)
Unlocking the Double Bond in Protonated Schiff Bases by Coherent Superposition of S1 and S2.
The Journal of Physical Chemistry Letters
, 12
pp. 5639-5643.
10.1021/acs.jpclett.1c01379.
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Parkes, Michael A;
Worth, Graham A;
(2024)
The “simple” photochemistry of thiophene.
The Journal of Chemical Physics
, 161
(11)
, Article 114305. 10.1063/5.0226105.
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Patel, AM;
Henley, A;
Parkes, MA;
Assmann, M;
Worth, GA;
Anderson, JC;
Fielding, HH;
(2020)
Shining light on the electronic structure and relaxation dynamics of the isolated oxyluciferin anion.
Physical Chemistry Chemical Physics
10.1039/d0cp03276j.
(In press).
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Penfold, TJ;
Papai, M;
Moller, KB;
Worth, GA;
(2019)
Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method.
Computational and Theoretical Chemistry
, 1160
pp. 24-30.
10.1016/j.comptc.2019.05.012.
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Richings, GW;
Worth, GA;
(2017)
Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces.
Chemical Physics Letters
, 683
pp. 606-612.
10.1016/j.cplett.2017.03.032.
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Riley, J;
Wang, B;
Woodhouse, J;
Assmann, M;
Worth, GA;
Fielding, HH;
(2018)
Unravelling the Role of an Aqueous Environment on the Electronic Structure and Ionisation of Phenol Using Photoelectron Spectroscopy.
The Journal of Physical Chemistry Letters
, 9
(4)
pp. 678-682.
10.1021/acs.jpclett.7b03310.
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Robertson, C;
Worth, GA;
(2018)
Modelling the non-radiative singlet excited state isomerization of diphenyl-acetylene: A vibronic coupling model.
Chemical Physics
, 510
pp. 17-29.
10.1016/j.chemphys.2018.04.020.
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Robertson, C;
Worth, GA;
(2017)
Modelling the vibrationally mediated photo-dissociation of acetylene.
Physical Chemistry Chemical Physics
, 19
(43)
pp. 29483-29497.
10.1039/c7cp05684b.
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Sanz-Sanz, C;
Worth, GA;
Field modified spin-orbit potential curves of IBr. Preliminary dynamical results.
Physical Chemistry Chemical Physics
10.1039/c8cp07248e.
(In press).
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Spinlove, KE;
Richings, GW;
Robb, MA;
Worth, GA;
(2018)
Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide.
Faraday Discussions
, 212
pp. 191-215.
10.1039/c8fd00090e.
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Spinlove, KE;
Vacher, M;
Bearpark, M;
Robb, MA;
Worth, GA;
(2017)
Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules.
Chemical Physics
, 482
pp. 52-63.
10.1016/j.chemphys.2016.10.007.
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Taylor, MP;
Worth, GA;
(2018)
Vibronic coupling model to calculate the photoelectron spectrum of phenol.
Chemical Physics
10.1016/j.chemphys.2018.06.017.
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Tran, T;
Jenkins, AJ;
Worth, GA;
Robb, MA;
(2020)
The quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation.
The Journal of Chemical Physics
, 153
(3)
, Article 031102. 10.1063/5.0015937.
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Tran, T;
Worth, GA;
Robb, MA;
(2021)
Control of nuclear dynamics in the benzene cation by electronic wavepacket composition.
Communications Chemistry
, 4
, Article 48. 10.1038/s42004-021-00485-3.
(In press).
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Van Haeften, Alice;
Ash, Ceridwen;
Worth, Graham;
(2023)
Propagating multi-dimensional density operators using the multi-layer-ρ multi-configurational time-dependent Hartree method.
The Journal of Chemical Physics
, 159
(19)
, Article 194114. 10.1063/5.0172956.
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Woodhouse, JL;
Assmann, M;
Parkes, MA;
Grounds, H;
Pacman, SJ;
Anderson, JC;
Worth, GA;
(2017)
Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversion.
Physical Chemistry Chemical Physics
, 19
(34)
pp. 22711-22720.
10.1039/c7cp04815g.
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Worth, GA;
(2020)
QUANTICS: A general purpose package for QUANTum molecular dynamICS simulations.
Computer Physics Communications
, 248
, Article 107040. 10.1016/j.cpc.2019.107040.
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