Talks and seminars

All talks and seminars will take place in person, unless otherwise stated. They are open to all.

 

Week 1 Monday
20 Jan.
2:00pm
PTCL
Dr Alexandra Viel - CNRS and University of Rennes
The NO3 radical:coupled potential surfaces, quantum dynamics and spectroscopy

Abstract: The nuclear dynamics and spectroscopy of the NO3 radical is still not fully understood despite multiple theoretical
and experimental investigations over the last few decades. Experimentally, the Neumark group made breakthroughs by recording in 19911 the first photodetachment spectra of the nitrate anion (NO3), then in 2020 by providing a cryogenic cooling version of these spectra2 and more recently in 20243 when they added more hot bands by selective excitation of the anion within the IR-cryo-SEVI technique. Other groups, for example the Kawaguchi group,4 work on precise IR spectroscopies. The interpretation of these spectra requires a complete, detailed modelling of the five lowest potential energy surfaces of the NO
3 radical.In my talk, I will present the scheme we have been developing over the past 20 years to simu­late from first principles the photodetachment spectrum of the nitrate anion and the IR spectrum of the nitrate radical. This scheme relies on the determination of accurate full-dimensional coupled diabatic potential energy surfaces adjusted to high quality ab initio energies via an artificial neural network-based scheme.MCTDH is used to propagate full dimensional wave-packets designed such that temperature effects and the impact of near threshold detachment are taken into account. 5,6 The ten­sor network state method as developed by H. R. Larsson provides important insights necessary for interpreting the IR spectra.7

  1. Weaver, A., Arnold, D. W., Bradforth, S. E. and Neumark, D. M. Examination of the 2A'2 and 2E'' states of NO3 by UV photoelectron spectroscopy of NO3. J. Chem. Phys. 94, 1740 (1991).
  2. Babin, M.C., DeVine, J. A., DeWitt, M., Stanton J. F. and Neumark, D. M. High-Resolution Photoelectron Spectroscopy of Cryogenically Cooled NO3. J. Phys. Chem. Lett. 11, 395 (2020).
  3. Lau, J.A., DeWitt, M., Frank, P.R., Stanton J. F. and Neumark, D. M. High-Resolution Photo­electron Spectroscopy of NO3 vibrationally excited along its ν3 mode. pre-print , (2024).
  4. Kawaguchi, K., Fujimori, R. and Ishiwata, T. Infrared Spectroscopy of the NO3 radical from 2000 to 3000 cm−1. J. Mol. Spectrosc. 344, 6 (2018).
  5. Viel, A., Williams, D. M. G. and Eisfeld, W. Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3) based on an artificial neural network diabatic potential model. J. Chem. Phys. 154, 084302 (2021).
  6. Williams, D. M. G., Viel, A. and Eisfeld, W. Simulation of the photodetachment spectra of the nitrate anion (NO3) in the B2E' energy range and non-adiabatic electronic population dynamics of NO3. Phys. Chem. Chem. Phys. 24, 24706 (2022).
  7. Larsson, H. R. and Viel, A. 2500 vibronic eigenstates of the NO3 radical. Phys. Chem. Chem. Phys. 26, 24506 (2024).
Theoretical Chemistry
(Prof. David Tew)
Week 1 Tuesday
21 Jan.
3:00pm
PTCL
Prof. Rob Dryfe - University of Manchester

"Wetting of Carbon Surfaces"

Soft Matter, Biomaterials and Interfaces
(Prof. Dirk Aarts and Prof. Susan Perkin)
Week 1 Tuesday      
21 Jan.
2:00pm
ICL
Prof. Eva Hevia - University of Bern                                                                  

Inorganic
(Prof. Mike Neidig)

Week 2 Monday
27 Jan.
2:00pm
PTCL
Dr Helen Chadwick - University of Swansea

"Rotational Orientation effects in gas-surface collisions"

Physical Chemistry (Prof. S. Mackenzie and Prof. A. Thorneywork)
       
       
Week 3 Tuesday
4 Feb.
2:00pm
ICL
Prof. Axel Jacobin von Wangelin -  University of Hamburg                                                                                                                                                                                                                                    Inorganic
(Prof. Mike Neidig)
Week 4 Monday
10 Feb.
2:00pm
PTCL
Prof. Dwayne Heard - University of Leeds

"Catching radicals in our atmosphere"

Physical Chemistry (Prof. S. Mackenzie and Prof. A. Thorneywork)
Week 4 Tuesday
11 Feb.
2:00pm
ICL
 
Prof. Antoine Buchard - University of York Inorganic
(Prof. Mike Neidig)
Week 5 Monday
17 Feb.
2:00pm
PTCL
Prof. Dmitry Penfold - University of Leeds
"Basis sets of trajectory guided Coherent States for multidimensional quantum dynamics in Chemistry and Physics"
Theoretical Chemistry
(Prof. David Tew)
Week 5 Tuesday
18 Feb.
3:00pm
PTCL

Prof. Aleksander Rebane - NYU Abu Dhabi

"Quantifying the effect of macromolecular crowding on protein phase diagrams"

Soft Matter, Biomaterials and Interfaces
(Prof. Dirk Aarts and Prof. Susan Perkin)
Week 5 Tuesday
18 Feb.
2:00pm
ICL
Prof. Tatjana Parac-Vogt - KU Leuven Inorganic
(Prof. Mike Neidig)
Week 6 Monday
24 Feb.
2:00pm
PTCL
Prof. Ken McKendrick - Heriot-Watt University

"Fundamentals and applications of molecular scattering at the gas-liquid interface"

Physical Chemistry (Prof. S. Mackenzie and Prof. A. Thorneywork)
Week 6 Tuesday
25 Feb.
2:00pm
ICL
Dr Selena Lockyer - University of Manchester, RSC Dalton Emerging Researcher Prize Lecture Inorganic
(Prof. Mike Neidig)
Week 7 Monday
3 Mar.
2:00pm
PTCL

Prof. Mark Miller - University of Durham
"Superselectivity and nucleation in biomolecular condensates"

Theoretical Chemistry
(Prof. David Tew)
Week 7 Tuesday
4 Mar.
3:00pm
PTCL
Prof. Madhavi Krishnan - University of Oxford

"The electrosolvation force: an emerging paradigm in fluid-phase interactions"

Soft Matter, Biomaterials and Interfaces
(Prof. Dirk Aarts and Prof. Susan Perkin)
Week 7 Tuesday
4 Mar.
2:00pm
ICL
Dr Carine Michel - ENS Lyon Inorganic
(Prof. Mike Neidig)
Week 8 Monday
10 Mar.
2:00pm
PTCL

Prof. Aleksandra Radenovic - EPFL, Lausanne

"Advancing Frontiers in Nanopore Technologies and Scanning Ion Conductance Spectroscopy"

Physical Chemistry (Prof. Stuart Mackenzie and Prof. Alice Thorneywork)
Week 8 Tuesday
11 Mar.
2:00pm
ICL
Prof. Michael Ingleson - University of Edinburgh, RSC Sir William Wilkinson Prize Lecture Inorganic
(Prof. Mike Neidig)