Cate S. Anstöter

Christina Miller Research Fellow


Cate is a theoretical and computational chemist with a PhD in experimental physical chemistry (Durham University, 2019). She holds a Christina Miller Research Fellowship at the School of Chemistry, University of Edinburgh. Her research combines ab initio electronic structure methods and semi-empirical models to calculate and rationalise the structure-property-charge relationship of organic molecules and understand photon and electron driven chemical physics.

Her expertise ranges from frequency-, time- and angle-photoelectron imaging of anions, to developing theoretical/computational protocols to interpret experimental signatures of molecular anions, to modelling the aromaticity of charged heterocycles. Her work combining theory and experiment has significantly advanced understanding of the excited (metastable) states of molecular anions. She developed and benchmarked protocols to extract structural information from the photoelectron angular distributions of anions.

More recently, CSA’s research has expanded to developing ab initio methods to calculate and rationalise ring-currents of complex organic compounds. Combining her knowledge of molecular anions with fundamental physical organic theory, she has developed protocols for calculating the aromatic signatures of redox-active aromatic switches.

About:

  • 2022-2023: Senior PDRA, Dessent group (University of York)
  • 2020-2021: Postdoctoral Fellow, Matsika group (Temple University)
  • 2018: Invited Researcher, Bochenkova group (Moscow State University)
  • 2015-2019: PhD, Verlet group (Durham University)
  • 2014-2015: MPhil, Popelier group (University of Manchester)
  • 2010-2014: MChem (University of Sheffield)

Awards and Fellowships:

  • 2023: Christina Miller Research Fellowship (University of Edinburgh)
  • 2020: Ken Wade Prize for Outstanding Thesis (Durham University)
  • 2014: Peter Maitlis Research Prize (University of Sheffield)

Additional:

Contact: canstote[at]ed.ac.uk

Research

Development of methods and applications for photon- and electron-driven chemistry

Electron-driven processes are ubiquitous throughout the chemistry and biology. Electron attachment to a neutral species yields negativity charged systems, anions, that are generally destabilised. These states are often metastable resonances (i.e. coupled to the neutral+free electron continuum) and are susceptible to autodetachment of electrons. Despite the drive to detach the extra electron and reform the parent neutral + electron state, these metastable resonances are known to be important drivers of diverse reactions. Understanding, and ultimately controlling, the interplay of autodetachment and electron-driven chemical reactions represents an open challenge to both the theory and experimental communities, and as such the fascinating world of anions remains unchartered.

Our group is interested in modifiying existing electronic structure methods, and developing new non-Hermetian methods, that allow us to model the energetics and lifetimes of these elusive species. Such methods have been recently demonstrated to model the lifetimes for the open-shell tetracene anion, in collaboration with the Garand group.

Related publications

Modelling Aromaticity

Fundamental questions related to understanding and control of aromaticity have tormented theoreticians for decades, with the magnetic criterion (ring current) widely accepted as the most rigorous, if not directly observable, diagnostic property. It is understood that, when the delocalised electrons of an aromatic (4n+2 π) system are subjected to a magnetic field, a diatropic ring current is induced. Under the same influence, an anti-aromatic system (defined by Hückel to be a system with 4n π electrons) exhibits a paratropic ring current. Thus, the calculation and visualisation of the induced current is a direct theoretical assessment of aromaticity. Although many of ways of calculating magnetic response and delocalisation exist, the ipsocentric approach is unique in the fact that it gives insight into the physical origin of the ring current. Specifically, the ipsocentric approach not only gives insight into global ring currents but gives rise to a set of 'spectroscopic’ selection rules that govern the (anti)aromatic ring-current patterns.

We have recently collaborated with the Wagner group (Goethe Universität, Frankfurt) to developed protocol for calculating the aromatic signatures of synthetically realised redox-active aromatic switches.

Related publications

Group


Chiara Beldì
PhD student (2024-2027)
Bio: Chiara completed her master’s degree in Physics and Astronomy at the University of Glasgow. In her master’s project, she studied the chemistry of hydrocarbons in interstellar space using a chemical kinetics simulation. Following this experience, she developed an interest in computational astrochemistry and joined the group as a PhD student in 2024. Chiara is co-supervised by Dr. Ewen K. Campbell. Her research centres on the computational modelling of astrochemically-relevant molecules and their interactions with electrons, with a particular focus on molecular anions.


Ashutosh Jadhav
MRes student (2024-2025)
Bio: Ashutosh received a Master's degree in Analytical Chemistry, complemented by a Postgraduate Diploma in Regulatory Affairs, from the University of Mumbai, India. He is co-supervised by Prof. Anita Jones, and his research project is focussed on exploring an innovative fluorescent nucleobase analog, ABN. This project aims to use computational chemistry to understand the excited states of ABN, specifically the fluorescence properties and solvent assisted excited state proton transfer.



Annie Hunter
Carnegie Trust Intern (Summer 2025)
Bio: Originally from Spain, Annie began her MChem degree at the University of Edinburgh in 2022. She is currently a third year student with a particular interest in molecular orbital theory and in the early stages of a summer internship investigating the (anti)aromaticity of PAHs containing heavier atoms with Cate, for which she is funded by the Carnegie Trust.


Alumni

Project Students

  • Pallavi Kajrekar (2024)
  • Ruiqi Jiao (2024)

Publications

Link to CSA's Google Scholar is here

  1. Perturbing Pentalene: Aromaticity and Antiaromaticity in a Non‐alternant Polycyclic Aromatic Hydrocarbon and BN‐heteroanalogues
    Cate S. Anstöter* & Patrick W. Fowler
    2025, ChemPhysChem, 26, e202401069

  2. A Base-Free Two-Coordinate Oxoborane
    Clement R. P. Millet, Dominic R. Willcox, Gary S. Nichol, Cate S. Anstöter & Michael J. Ingleson
    2024, Angewandte Chemie, 65, e202419094

  3. Electronic and vibrational spectroscopy of benzonitrile cation for astrochemical consideration
    Francis C. Daly, Thomas E. Douglas-Walker, Julianna Palotás, Cate S. Anstöter, Angel Zheng, Ewen K. Campbell
    2024, J. Chem. Phys., 161, 074305

  4. Tetramerization of BEB-Doped Phenalenyls to Obtain (BE)8-[16]Annulenes (E = N, O)
    Alexander S. Scholz, Michael Bolte, Alexander Virovets, Eugenia Peresypkina, Hans-Wolfram Lerner, Cate S. Anstöter* & Matthias Wagner
    2024, JACS, 146, 12100

  5. Tuning (Anti) Aromaticity: Variations on the [8]‐Circulene Framework
    Patrick W. Fowler & Cate S. Anstöter*
    2024, ChemPhysChem, 25, e202300791

  6. Autoionization from the Plasmon Resonance in Isolated 1-Cyanonaphthalene
    James N. Bull, Paola Bolognesi, Cate S. Anstöter, Eleanor K. Ashworth, José E. Navarro Navarrete, Boxing Zhu, Robert Richter, Nitish Pal, Jacopo Chiarinelli, Lorenzo Avaldi, Henning Zettergren & Mark H. Stockett
    2023, J. Chem. Phys., 158, 241101

  7. Photodissociative Decay Pathways of the Flavin Mononucleotide Anion and its Complexes with Tryptophan and Glutamic Acid
    Kelechi O. Uleanya, Cate S. Anstöter & Caroline E. H. Dessent
    2023, PCCP, 25, 30697

  8. Laser Interfaced Mass Spectrometry of the Sunscreen Molecule Octocrylene Demonstrates that Protonation Does not Impact Photostability
    Cate S. Anstöter, Natalie G. K. Wong, Kgato P. Selwe & Caroline E. H. Dessent
    2023, ChemPhotoChem, 7, e202300133

  9. Alkylated Green Fluorescent Protein Chromophores: Dynamics in the Gas Phase and in Aqueous Solution
    Eleanor K. Ashworth, Min-Hsien Kao, Cate S. Anstöter, Gerard Riesco-Llach, Lluís Blancafort, Kyril M. Solntsev, Stephen R. Meech, Jan R. R. Verlet & James N. Bull
    2023, PCCP, 25, 23626

  10. Photochemical Degradation of the UV Filter Octyl Methoxy Cinnamate Probed via Laser-Interfaced Mass Spectrometry
    Natalie G. K. Wong, Maria Sereli, Cate S. Anstöter & Caroline E. H. Dessent
    2022, Molecules, 27, 8796

  11. Effective Fragment Potentials for Microsolvated Excited and Anionic States
    Cate S Anstöter, Salsabil Abou-Hatab, Mushir Thodika & Spiridoula Matsika
    2022, J. Phys. Chem. A, 126, 8508

  12. Spectroscopy and Theoretical Modeling of Tetracene Anion Resonances
    Cole R. Sagan, Cate S. Anstöter*, Mushir Thodika, Kenneth D. Wilson, Spiridoula Matsika & Etienne Garand
    2022, J. Phys. Chem. Letts, 13, 10245

  13. Resonances in Nitrobenzene Probed by the Electron Attachment to Neutral and by the Photodetachment from Anion
    Miloš Ranković, Pamir Nag, Cate S. Anstöter, Golda Mensa-Bonsu, Ragesh Kumar TP, Jan R. R. Verlet & Juraj Fedor
    2022, J. Chem. Phys., 157, 064302

  14. A Hückel Model for the Excited-State Dynamics of a Protein Chromophore Developed Using Photoelectron Imaging
    Cate S Anstöter* & Jan R. R. Verlet
    2022, Acc. Chem. Res., 55, 1205

  15. Probing the Electronic Relaxation Pathways and Photostability of the Synthetic Nucleobase Z via Laser Interfaced Mass Spectrometry
    William Whitaker, Katya E. Moncrieff, Cate S. Anstöter, Natalie G. K. Wong, Jacob A. Berenbeim & Caroline E. H. Dessent
    2022, PCCP, 24, 27836

  16. Photostability of the Deprotonated Forms of the UV Filters Homosalate and Octyl Salicylate: Molecular Dissociation Versus Electron Detachment Following UV Excitation
    Natalie G. K. Wong, Conor D. Rankine, Cate S. Anstöter & Caroline E. H. Dessent
    2022, PCCP, 24, 17068

  17. Photo-isomerization of the Isolated Photoactive Yellow Protein Chromophore: What Comes Before the Primary Step?
    Cate S. Anstöter, Basile F. E. Curchod & Jan R. R. Verlet
    2022, PCCP, 24, 1305

  18. Nonadiabatic Dynamics between Valence, Nonvalence, and Continuum Electronic States in a Heteropolycyclic Aromatic Hydrocarbon
    James N. Bull, Cate S. Anstöter, Mark H. Stockett, Connor J. Clarke, Jemma A. Gibbard, Evan J. Bieske & Jan R. R. Verlet
    2021, J. Phys. Chem. Letts, 12, 11811

  19. Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil
    Cate S. Anstöter*, Mark DelloStritto, Michael L. Klein & Spiridoula Matsika
    2021, J. Phys. Chem. A, 125, 6995

  20. Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry
    Cate S. Anstöter* & Jan R. R. Verlet
    2021, J. Phys. Chem. A, 125, 4888

  21. Photoelectron Imaging of the SO3 Anion: Vibrational Resolution in Photoelectron Angular Distributions
    Cate S. Anstöter & Jan R. R. Verlet
    2021, Mol. Phys., 119, 1

  22. Autodetachment Dynamics of 2-naphthoxide and Implications for Astrophysical Anion Abundance
    Eleanor K. Ashworth, Cate S. Anstöter, Jan R. R. Verlet & James N. Bull
    2021, PCCP, 23, 5817

  23. Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration
    Cate S. Anstöter* & Spiridoula Matsika
    2020, J. Phys. Chem. A, 124, 9237

  24. Gas-Phase Synthesis and Characterization of the Methyl-2, 2-dicyanoacetate Anion Using Photoelectron Imaging and Dipole-Bound State Autodetachment
    Cate S. Anstöter* & Jan R. R. Verlet
    2020, J. Phys. Chem. Letts, 11, 6456

  25. Geometric and Electronic Structure Probed Along the Isomerisation Coordinate of a Photoactive Yellow Protein Chromophore
    Cate S. Anstöter, Basile F. E. Curchod & Jan R. R. Verlet
    2020, J. Nat. Commun., 11, 2827

  26. Mode-Specific Vibrational Autodetachment Following Excitation of Electronic Resonances by Electrons and Photons
    Cate S. Anstöter, Golda Mensa-Bonsu, Pamir Nag, Miloš Ranković, Ragesh Kumar TP, Anton N. Boichenko, Anastasia V. Bochenkova, Juraj Fedor & Jan R. R. Verlet
    2020, Phys. Rev. Lett., 124, 203401

  27. Role of Nonvalence States in the Ultrafast Dynamics of Isolated Anions
    Jan R. R. Verlet, Cate S. Anstöter, James N. Bull & Joshua P. Rogers
    2020, J. Phys. Chem. A, 124, 3507

  28. Fingerprinting the Excited-State Dynamics in Methyl Ester and Methyl Ether Anions of Deprotonated para-Coumaric Acid
    James N. Bull, Cate S. Anstöter & Jan R. R. Verlet
    2020, J. Phys. Chem. A, 124, 2140

  29. Catacondensed Chemical Hexagonal Complexes: A Natural Generalisation of Benzenoids
    Cate S. Anstöter, Nino Bašić, Patrick W. Fowler & Tomaž Pisanski
    2020, Croat. Chem. Acta, 93, 289

  30. Modelling Aromatisation of (BN)nH2n Azabora-annulenes
    Cate S. Anstöter*, Christopher M. Gibson & Patrick W. Fowler
    2020, PCCP, 22, 15919

  31. Ultrafast Valence to Non-Valence Excited State Dynamics in a Common Anionic Chromophore
    James N. Bull, Cate S. Anstöter & Jan R. R. Verlet
    2019, Nat. Commun., 10, 5820

  32. Spectroscopic Determination of an Anion−π Bond Strength
    Cate S. Anstöter, Joshua P. Rogers & Jan R. R. Verlet
    2019, JACS, 141, 6132

  33. Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C6F6)n-(n=1–5) and I-(C6F6)
    Joshua P. Rogers, Cate S. Anstöter, James N. Bull, Basile F. E. Curchod & Jan R. R. Verlet
    2019, J. Phys. Chem. A, 123, 1602

  34. On the Stability of a Dipole-Bound State in the Presence of a Molecule
    Maria Elena Castellani, Cate S. Anstöter & Jan R. R. Verlet
    2019, PCCP, 21, 24286

  35. Ultrafast Photoisomerisation of an Isolated Retinoid
    James N. Bull, Christopher W. West, Cate S. Anstöter, Gabriel da Silva, Evan J. Bieske & Jan R. R. Verlet
    2019, PCCP, 21, 10567

  36. Evidence of Electron Capture of an Outgoing Photoelectron Wave by a Nonvalence State in (C6F6)n-
    Joshua P. Rogers, Cate S. Anstöter & Jan R. R. Verlet
    2018, J. Phys. Chem. Letts, 10, 2504

  37. Ultrafast Dynamics of Low-Energy Electron Attachment via a Non-Valence Correlation-Bound State
    Joshua P. Rogers, Cate S. Anstöter & Jan R. R. Verlet
    2018, Nature Chem., 10, 341

  38. Electronic Structure of the para-Dinitrobenzene Radical Anion: a Combined 2D Photoelectron Imaging and Computational Study
    Cate S. Anstöter, Thomas E. Gartmann, Laurence H. Stanley, Anastasia V. Bochenkova & Jan R. R. Verlet
    2018, PCCP, 20, 24019

  39. Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions
    Cate S. Anstöter, Charlie R. Dean & Jan R. R. Verlet
    2017, J. Phys. Chem. Letts, 8, 2268

  40. Chromophores of chromophores: a bottom-up Hückel picture of the excited states of photoactive proteins
    Cate S. Anstöter, Charlie R. Dean & Jan R. R. Verlet
    2017, PCCP, 19, 29772

  41. Resonances of the Anthracenyl Anion Probed by Frequency-Resolved Photoelectron Imaging of Collision-Induced Dissociated Anthracene Carboxylic Acid
    Laurence H Stanley, Cate S. Anstöter & Jan R. R. Verlet
    2017, Chem. Sci., 8, 3054

  42. Ultrafast Dynamics of Temporary Anions Probed Through the Prism of Photodetachment
    Cate S. Anstöter, James N. Bull & Jan R. R. Verlet
    2016, International Reviews in Physical Chemistry, 8, 2268

  43. The Vitamin E Radical Probed by Anion Photoelectron Imaging
    Cate S. Anstöter, Christopher W. West, James N. Bull & Jan RR Verlet
    2016, J. Phys. Chem. B, 120, 7108

  44. The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths
    Cate Anstöter, Beth A. Caine & Paul L. A. Popelier
    2016, J. Chem. Inf. Model, 56, 471

News

Upcoming

January
Cate will give an invited talk at the 4th International Conference on Excited State Aromaticity and Antiaromaticity in Kerala, India!

2025

October
Cate will join the University of Glasgow as a Lecturer in Physical Chemistry!
June
Annie joins the group for a summer project, funded by a Carnegie Scholarship!
The VWSCC ran a special one-day event, to showcase the Q-Chem 6.3. Find the recorded talks here
May
Cate visited KU Leuven to give a seminar and meet with the Jagau group
April
Cate gave an inited talk at the COSMOS programme grant ECR Workshop: Career Development and Science
January
Perturbing Pentalene invited paper is online at PhysChemPhys!
The 11th edition of the Virtual Winter School of Computational Chemistry ran successfully. Find the recorded talks here
CSA group attended the RSC Spectroscopy and Dynamics Group Meeting in Leicester, Chiara presented a poster and Cate gave an invited talk.

2024

November
Paper in collaboration with the Ingleson group is out now as a VIP paper in Angewandte
Cate gave a departmental seminar at Newcastle University
September
Cate gave an invited talk at the 5th Workshop on MAGnetically Induced Molecular Currents in Frauenwörth
August
August: Publication with the E. K. Campbell group is out now
June
Cate gave an invited talk and panel discussion as part of the Women in Photochemistry Meeting at UCL, as part of UPDICE
April
Paper in collaboration with the Wagner group out now in JACS!
January
First CSA group paper out now

2023

October
Beginning of Cate's Christina Miller Fellowship