Research Output

  • 43 Article (Academic Journal)
  • 5 Review article (Academic Journal)
2020

Tracking the Ultraviolet Photochemistry of Thiophenone During and After the Initial Ultrafast Ring Opening

Pathak, S., Ibele, L. M., Boll, R., Callegari, C., Demidovich, A., Erk, B., Feifel, R., Forbes, R., Di Fraia, M., Giannessi, L., Hansen, C. S., Holland, D. M. P., Ingle, R. A., Mason, R., Plekan, O., Prince, K. C., Rouzée, A., Squibb, R. J., Tross, J., Ashfold, M. N. R. & 2 others, Curchod, B. F. E. & Rolles, D., 20 Jul 2020, In : Nature Chemistry. 8 p.

Research output: Contribution to journalArticle (Academic Journal)

Ultraviolet photochemistry of ethane: implications for the atmospheric chemistry of the gas giants

Chang, Y., Yang, J., Chen, Z., Zhang, Z., Yu, Y., Li, Q., He, Z., Zhang, W., Wu, G., Ingle, R. A., Bain, M., Ashfold, M. N. R., Yuan, K., Yang, X. & Hansen, C. S., 29 Apr 2020, In : Chemical Science. 19, p. 5089-5097 9 p.

Research output: Contribution to journalArticle (Academic Journal)

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40 Downloads (Pure)

Ultraviolet Photodissociation of Gas-Phase Transition Metal Complexes; Dicarbonylcyclopentadienyliodoiron(II)

Hansen, C. S., Marchetti, B., Karsili, T. N. V. & Ashfold, M. N. R., 31 May 2020, (Submitted) In : Molecular Physics.

Research output: Contribution to journalArticle (Academic Journal)

Ultraviolet Photolysis of H2S and its Implications for SH Radical Production in the Interstellar Medium

Zhou, J., Zhao, Y., Hansen, C. S., Yang, J., Chang, Y., Yu, Y., Cheng, G., Chen, Z., He, Z., Yu, S., Ding, H., Zhang, W., Western, C. M., Ashfold, M. N. R., Yuan, K. & Yang, X., 24 Mar 2020, In : Nature Communications. 11, 8 p., 1547.

Research output: Contribution to journalArticle (Academic Journal)

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28 Downloads (Pure)
2019

Collision Energy Dependence of the Competing Mechanisms of Reaction of Chlorine Atoms with Propene

Cascarini, F., Hornung, B., Quinn, M. S., Robertson, P. & Orr-Ewing, A., 4 Apr 2019, In : Journal of Physical Chemistry A. 123, 13, p. 2679-2686 8 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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3 Citations (Scopus)
39 Downloads (Pure)

Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry

Marchetti, B., Karsili, T. N. V. & Ashfold, M. N. R., 5 Jul 2019, In : Physical Chemistry Chemical Physics. 21, p. 14418-14428 11 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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105 Downloads (Pure)

Hydroxyl super rotors from vacuum ultraviolet photodissociation of water

Chang, Y., Yu, Y., Wang, H., Hu, X., Li, Q., Yang, J., Su, S., He, Z., Chen, Z., Che, L., Wang, X., Zhang, W., Wu, G., Xie, D., Ashfold, M. N. R., Yuan, K. & Yang, X., 19 Mar 2019, In : Nature Communications. 10, 1, 7 p., 1250.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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4 Citations (Scopus)
258 Downloads (Pure)

Photoinduced C–H bond fission in prototypical organic molecules and radicals

Ashfold, M. N. R., Ingle, R. A., Karsili, T. N. V. & Zhang, J. S., 14 Jul 2019, In : Physical Chemistry Chemical Physics. 21, 26, p. 13880-13901 22 p.

Research output: Contribution to journalReview article (Academic Journal)

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3 Citations (Scopus)
68 Downloads (Pure)

Quantifying rival bond fission probabilities following photoexcitation: C-S bond fission in t-butylmethylsulfide

Bain, M., Hansen, C. S., Karsili, T. N. V. & Ashfold, M. N. R., 22 May 2019, In : Chemical Science. 10, p. 5290-5298 9 p.

Research output: Contribution to journalArticle (Academic Journal)

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120 Downloads (Pure)

Striking Isotopologue-Dependent Photodissociation Dynamics of Water Molecules: The Signature of an Accidental Resonance

Chang, Y., Chen, Z., Zhou, J., Luo, Z., He, Z., Wu, G., Ashfold, M. N. R., Yuan, K. & Yang, X., 1 Aug 2019, In : Journal of Physical Chemistry Letters. 10, p. 4209-4214 6 p., 15.

Research output: Contribution to journalArticle (Academic Journal)

1 Citation (Scopus)
2018

Multi-mass velocity map imaging study of the ultraviolet photodissociaton of dimethyl sulfide using single photon ionization and a PImMS2 sensor.

Bain, M., Hansen, C. S. & Ashfold, M. N. R., 30 Aug 2018, In : Journal of Chemical Physics. 149, 8, 5 p., 081103.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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2 Citations (Scopus)
130 Downloads (Pure)

Perspective: The development and applications of H Rydberg atom translational spectroscopy methods

Ashfold, M. N. R., Yuan, K. & Yang, X., 28 Aug 2018, In : Journal of Chemical Physics. 149, 8, 8 p., 080901.

Research output: Contribution to journalReview article (Academic Journal)

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6 Citations (Scopus)
282 Downloads (Pure)

Photofragment Translational Spectroscopy Studies of H Atom Loss Following Ultraviolet Photoexcitation of Methimazole in the Gas Phase

Cooper, G. A., Hansen, C. S., Karsili, T. N. V. & Ashfold, M. N. R., 27 Dec 2018, In : Journal of Physical Chemistry A. 122, 51, p. 9869-9878 9 p.

Research output: Contribution to journalArticle (Academic Journal)

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1 Citation (Scopus)
78 Downloads (Pure)

Rates of Molecular Vibrational Energy Transfer in Organic Solutions

Essafi, S. & Harvey, J. N., 12 Apr 2018, In : Journal of Physical Chemistry A. 122, 14, p. 3535-3540 6 p.

Research output: Contribution to journalArticle (Academic Journal)

8 Citations (Scopus)

The Role of 1πσ* States in the Formation of Adenine Radical-Cations in DNA Duplexes

Karsili, T. N. V., Marchetti, B. & Ashfold, M. N. R., 14 Nov 2018, In : Chemical Physics. 515, p. 464-471 8 p.

Research output: Contribution to journalArticle (Academic Journal)

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2 Citations (Scopus)
61 Downloads (Pure)
2017

Exploring the dynamics of the photoinduced ring-opening of heterocyclic molecules

Ashfold, M. N. R., Bain, M., Hansen, C. S., Ingle, R. A., Karsili, T. N. V., Marchetti, B. & Murdock, D., 29 Jun 2017, In : Journal of Physical Chemistry Letters. 8, 14, p. 3440-3451 12 p.

Research output: Contribution to journalReview article (Academic Journal)

Open Access
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12 Citations (Scopus)
335 Downloads (Pure)

Molecular photofragmentation dynamics in the gas and condensed phases

Ashfold, M. N. R., Murdock, D. & Oliver, T. A. A., 5 May 2017, In : Annual Review of Physical Chemistry. 68, p. 63-82

Research output: Contribution to journalReview article (Academic Journal)

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8 Citations (Scopus)
245 Downloads (Pure)

Photofragmentation dynamics of N,N-dimethylformamide following excitation at 193 nm

Lipciuc, M. L., Gardiner, S. H., Karsili, T. N. V., Lee, J. W. L., Heathcote, D., Ashfold, M. N. R. & Vallance, C., 7 Jul 2017, In : Journal of Chemical Physics. 147, 1, 11 p., 013941.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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3 Citations (Scopus)
380 Downloads (Pure)

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents

Baker, L. A., Marchetti, B., Karsili, T. N. V., Stavros, V. G. & Ashfold, M. N. R., 21 Jun 2017, In : Chemical Society Reviews. 46, 12, p. 3770-3791 22 p.

Research output: Contribution to journalReview article (Academic Journal)

Open Access
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50 Citations (Scopus)
361 Downloads (Pure)

Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

Pandit, S., Hornung, B., Dunning, G., Preston, T., Brazener, K. & Orr-Ewing, A., 14 Jan 2017, In : Physical Chemistry Chemical Physics. 19, p. 1614-1626 13 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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6 Citations (Scopus)
242 Downloads (Pure)

The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects

Marchetti, B., Karsili, T. N. V., Cipriani, M., Hansen, C. S. & Ashfold, M. N. R., 7 Jul 2017, In : Journal of Chemical Physics. 147, 1, 12 p., 013923.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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7 Citations (Scopus)
347 Downloads (Pure)

Ultraviolet photochemistry of 2-bromothiophene explored using universal ionization detection and multi-mass velocity-map imaging with a PImMS2 sensor

Ingle, R. A., Hansen, C. S., Elsdon, E., Bain, M., King, S. J., Lee, J. W. L., Brouard, M., Vallance, C., Turchetta, R. & Ashfold, M. N. R., 7 Jul 2017, In : Journal of Chemical Physics. 147, 1, 11 p., 013914.

Research output: Contribution to journalArticle (Academic Journal)

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7 Citations (Scopus)
423 Downloads (Pure)

Unravelling the mechanisms of vibrational relaxation in solution

Grubb, M. P., Coulter, P. M., Marroux, H. J. B., Orr-Ewing, A. J. & Ashfold, M. N. R., 28 Mar 2017, In : Chemical Science. 8, 4, p. 3062-3069 8 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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7 Citations (Scopus)
444 Downloads (Pure)
2016

A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs

Marchetti, B., Karsili, T. N. V., Ashfold, M. N. R. & Domcke, W., 14 Aug 2016, In : Physical Chemistry Chemical Physics. 18, 30, p. 20007-20027 22 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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46 Citations (Scopus)
436 Downloads (Pure)

Direct comparison of 3-centre and 4-centre HBr elimination pathways in methyl-substituted vinyl bromides

Pandit, S., Hornung, B. & Orr-Ewing, A., 28 Oct 2016, In : Physical Chemistry Chemical Physics. 18, 40, p. 28353-28364 12 p.

Research output: Contribution to journalArticle (Academic Journal)

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222 Downloads (Pure)

Dynamical Effects and Product Distributions in Simulated CN + Methane Reactions

Preston, T. J., Hornung, B., Pandit, S., Harvey, J. N. & Orr-Ewing, A. J., 14 Jul 2016, In : Journal of Physical Chemistry A. 120, 27, p. 4672–4682 11 p.

Research output: Contribution to journalArticle (Academic Journal)

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5 Citations (Scopus)
264 Downloads (Pure)

Evidence for concerted ring opening and C-Br bond breaking in UV-excited bromocyclopropane

Pandit, S., Preston, T. J., King, S. J., Vallance, C. & Orr-Ewing, A. J., 28 Jun 2016, In : Journal of Chemical Physics. 144, 24, 14 p., 244312.

Research output: Contribution to journalArticle (Academic Journal)

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6 Citations (Scopus)
282 Downloads (Pure)

Extreme population inversion in the fragments formed by UV photoinduced S-H bond fission in 2-thiophenethiol

Ingle, R., Karsili, T. N. V., Dennis, G. J., Staniforth, M., Stavros, V. G. & Ashfold, M. N. R., 8 Apr 2016, In : Physical Chemistry Chemical Physics. 18, p. 11401-10 10 p.

Research output: Contribution to journalArticle (Academic Journal)

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7 Citations (Scopus)
250 Downloads (Pure)

Mechanistic Insights into Excited State Intramolecular Proton Transfer in Isolated and Metal Chelated Supramolecular Chemosensors

Karsili, T. N. V., Marchetti, B. & Ashfold, M. N. R., 21 Dec 2016, In : Dalton Transactions. 45, p. 18921-18930 10 p.

Research output: Contribution to journalArticle (Academic Journal)

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7 Citations (Scopus)
344 Downloads (Pure)

Ultrafast photophysical studies of a multicomponent sunscreen: Oxybenzone–titanium dioxide mixtures

Baker, L. A., Grosvenor, L. C., Ashfold, M. N. R. & Stavros, V. G., 1 Nov 2016, In : Chemical Physics Letters. 664, p. 39-43 5 p.

Research output: Contribution to journalArticle (Academic Journal)

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10 Citations (Scopus)
275 Downloads (Pure)
2015

A Multipronged Comparative Study of the Ultraviolet Photochemistry of 2-, 3-, and 4-Chlorophenol in the Gas Phase

Harris, S. J., Karsili, T. N. V., Murdock, D., Oliver, T. A. A., Wenge, A. M., Zaouris, D. K., Ashfold, M. N. R., Harvey, J. N., Few, J. D., Gowrie, S., Hancock, G., Hadden, D. J., Roberts, G. M., Stavros, V. G., Spighi, G., Poisson, L. & Soep, B., 11 Jun 2015, In : Journal of Physical Chemistry A. 119, 23, p. 6045-56 12 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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10 Citations (Scopus)
348 Downloads (Pure)

Broadband ultrafast photoprotection by oxybenzone across the UVB and UVC spectral regions

Baker, L. A., Horbury, M. D., Greenough, S. E., Ashfold, M. N. R. & Stavros, V. G., 6 Aug 2015, In : Photochemical and Photobiological Sciences. 14, 10, p. 1814-1820 7 p.

Research output: Contribution to journalArticle (Academic Journal)

26 Citations (Scopus)

Computational Study of Competition Between Direct Abstraction and Addition-Elimination in the Reaction of Cl Atoms with Propene

Hornung, B., Preston, T. J., Pandit, S., Harvey, J. N. & Orr-Ewing, A. J., 19 Aug 2015, In : Journal of Physical Chemistry A. 119, 36, p. 9452-9464 13 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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12 Citations (Scopus)
239 Downloads (Pure)

Dynamics of the A-band ultraviolet photodissociation of methyl iodide and ethyl iodide via velocity-map imaging with 'universal' detection

Gardiner, S. H., Lipciuc, M. L., Karsili, T. N. V., Ashfold, M. N. R. & Vallance, C., 14 Feb 2015, In : Physical Chemistry Chemical Physics. 17, 6, p. 4096-106 11 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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18 Citations (Scopus)
392 Downloads (Pure)

Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction

Hornung, B., Harvey, J. N., Preston, T. J., Dunning, G. T. & Orr-Ewing, A. J., 17 Sep 2015, In : Journal of Physical Chemistry A. 119, 37, p. 9590-9598 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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8 Citations (Scopus)
221 Downloads (Pure)

Near ultraviolet photochemistry of 2-bromo- and 2-iodothiophene: Revealing photoinduced ring opening in the gas phase?

Marchetti, B., Karsili, T. N. V., Kelly, O., Kapetanopoulos, P. & Ashfold, M. N. R., 14 Jun 2015, In : Journal of Chemical Physics. 142, 22, 11 p., 224303.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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9 Citations (Scopus)
503 Downloads (Pure)
Open Access
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30 Citations (Scopus)
284 Downloads (Pure)

Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

Carpenter, B. K., Harvey, J. N. & Glowacki, D. R., 7 Apr 2015, In : Physical Chemistry Chemical Physics. 17, 13, p. 8372-8381 10 p.

Research output: Contribution to journalArticle (Academic Journal)

31 Citations (Scopus)
30 Downloads (Pure)

Probing the ultrafast energy dissipation mechanism of the sunscreen oxybenzone after UVA irradiation

Baker, L. A., Horbury, M. D., Greenough, S. E., Coulter, P. M., Karsili, T. N. V., Roberts, G. M., Orr-Ewing, A. J., Ashfold, M. N. R. & Stavros, V. G., 26 Mar 2015, In : Journal of Physical Chemistry Letters. 6, 8, p. 1363-1368 6 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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52 Citations (Scopus)
457 Downloads (Pure)

Rotationally inelastic scattering of methyl radicals with Ar and N2

Tkac, O., Ma, Q., Stei, M., Orr-Ewing, A. J. & Dagdigian, P. J., 7 Jan 2015, In : Journal of Chemical Physics. 142, 1, 10 p., 014306.

Research output: Contribution to journalArticle (Academic Journal)

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8 Citations (Scopus)
407 Downloads (Pure)

Rotationally inelastic scattering of ND3 with H2 as a probe of the intermolecular potential energy surface

Tkáč, O., Saha, A. K., Loreau, J., Ma, Q., Dagdigian, P. J., Parker, D., Van Der Avoird, A. & Orr-Ewing, A. J., 17 Dec 2015, In : Molecular Physics. 113, 24, p. 3925-3933 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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11 Citations (Scopus)
175 Downloads (Pure)

Tuning photochemistry: substituent effects on πσ* state mediated bond fission in thioanisoles

Wenge, A. M., Karsili, T. N. V., Rodríguez, J. D., Cotterell, M. I., Marchetti, B., Dixon, R. N. & Ashfold, M. N. R., 7 Jul 2015, In : Physical Chemistry Chemical Physics. 17, 25, p. 16246-56 11 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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9 Citations (Scopus)
360 Downloads (Pure)
2014

Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens

Karsili, T. N. V., Marchetti, B., Ashfold, M. N. R. & Domcke, W., 26 Dec 2014, In : Journal of Physical Chemistry A. 118, 51, p. 11999-12010 12 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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53 Citations (Scopus)
431 Downloads (Pure)

Direct and Indirect Hydrogen Abstraction in Cl plus Alkene Reactions

Preston, T. J., Dunning, G. T., Orr-Ewing, A. J. & Vazquez, S. A., 31 Jul 2014, In : Journal of Physical Chemistry A. 118, 30, p. 5595-5607 13 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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21 Citations (Scopus)
181 Downloads (Pure)

Rotationally Inelastic Scattering of Quantum-State-Selected ND3 with Ar

Tkac, O., Saha, A. K., Loreau, J., Parker, D. H., van der Avoird, A. & Orr-Ewing, A. J., 22 Dec 2014, In : Journal of Physical Chemistry A. 119, 23, p. 5979 - 5987 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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7 Citations (Scopus)
195 Downloads (Pure)

Towards Understanding Photodegradation Pathways in Lignins: The Role of Intramolecular Hydrogen Bonding in Excited States

Young, J. D., Staniforth, M., Dean, J. C., Roberts, G. M., Mazzoni, F., Karsili, T. N. V., Ashfold, M. N. R., Zwier, T. S. & Stavros, V. G., 19 Jun 2014, In : Journal of Physical Chemistry Letters. 5, 12, p. 2138-2143 6 p.

Research output: Contribution to journalArticle (Academic Journal)

File
15 Citations (Scopus)
391 Downloads (Pure)
File
29 Citations (Scopus)
131 Downloads (Pure)

Ultrafast Excited-State Dynamics of 2,4-Dimethylpyrrole

Staniforth, M., Young, J. D., Cole, D. R., Karsili, T. N. V., Ashfold, M. N. R. & Stavros, V. G., 20 Nov 2014, In : Journal of Physical Chemistry A. 118, 46, p. 10909-10918 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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16 Citations (Scopus)
138 Downloads (Pure)