QUO VADIS THEORETICAL MODELING OF GAS-PHASE REACTIONS: APPLICATIONS TO ATMOSPHERIC CHEMISTRY AND CLIMATE CHANGE?
This workshop will have a two-fold objective:
(i) To serve as a meeting point to bring new ideas and advance current theoretical and computational methods to solve highly-demanding quantum dynamical problems in the field of gas-phase reaction relevant to environmental physics and chemistry (quantum mechanical modelling of reactive dynamics, energy- and time-resolved molecular spectroscopy, non-adiabatic dynamics, etc.)
(ii) To gather experts from different fields to tackle the question of how the chemical-physics community can effectively help to bring new knowledge and solutions to, as well as to connect with, the atmospheric chemistry community in the context of climate change.
The ultimate goal of this workshop is to foster new interactions and collaborations between researchers from different countries interested in those questions. In particular, the workshop aims to consolidate the ongoing development of a scientific network to strengthen the cooperation between researchers in Europe and the Global South.
9:00-9:30 On-site registration & Welcome coffee
9:30-9:50 Welcome words and Workshop Introduction
Patrick Caron, Director, MAK’IT
Llinersy Uranga-Piña, Professor, University of Havana (Cuba) & MAK’IT Fellow 2022-2023
ATMOSPHERIC SCIENCE AND CLIMATE ACTION
Moderator: Bibiana Bilbao, Full Professor of Environmental Studies, Simon Bolivar University (Venezuela) & MAK’IT 2022-2023 Fellow
9:50-10:30 Scarce Global Water Resources: A new methodological interdisciplinary approach to create sustainable regulatory frameworks for future generations by combining comparative law methods and futurism
Abir Haddad, Legal Futurist, Founder and director of Institute for Legal Transformation & Adjunct Professor, Universität zu Köln (Germany)
10:30-10:50 Discussion
10:50 – 11:05 Coffee break
11:05 – 11:45 Keynote conference (TBA)
Rebecca Garland, Professor, University of Pretoria (South Africa)
11:45 – 12:00 Discussion
12:00 – 13:30 Lunch
THEORETICAL MODELING OF GAS-PHASE REACTIONS IN DIFFERENT ATMOSPHERES
13:30 – 13:40 Introduction
REACTIONS IN PLANETARY ATMOSPHERES
Moderator: Nadine Halberstadt, CNRS Researcher, LCAR-FERMI, University Paul Sabatier (France)
13:40 – 14:10 Computing molecular line lists for atmospheric applications: completeness versus accuracy
Sergey Yurchenko, Professor, University College London (UK)
14:10 – 14:40 Ab Initio Molecular Dynamics calculation on NO oxidation over graphite oxides
Alejandro Rivero-Santamaria, Professor, LaboratoryPhLAM, University of Lille (France)
14:40 – 15:10 Stochastic Simulations of Energy Exchange at Surfaces
Jean Christophe Tremblay, Professor, University of Lorraine (France)
15:10 – 15:40 Vibrational relaxation and recrossing effects in the OH + SO → H + SO2 reaction
Maikel Ballester-Furones, Professor, Universidade Federal de Juiz de Fora (Brazil)
15:40 – 16:00 Coffee break
PHOTOCHEMICAL REACTIONS: NON-ADIABATIC DYNAMICS
16:00 – 16:30 Vibrational Funnels for Energy Transfer during Internal Conversion in Organic Chromophores
Sebastian Fernandez-Alberti, Professor, National University of Quilmes (Argentina)
16:30 – 17:00 Variational error in molecular quantum dynamics – a dialog between maths and chemistry
Benjamin Lasorne, Institut Charles Gerhardt (France)
17:00 – 17:30 Photochemistry from a theoretical and computational perspective
Basile Curchod, Professor, Centre for Computational Chemistry, University of Bristol (UK)
17:30 – 18:30 Cocktail & Poster Session
20:00 – 22:30 Social Dinner
9:15 – 9:30 Welcome coffee
THEORETICAL MODELING OF GAS-PHASE REACTIONS IN DIFFERENT ATMOSPHERES (cont’d)
Moderator : Benjamin Lasorne, Institut Charles Gerhardt (France)
HIGH-RESOLUTION SPECTROSCOPY AND REACTION DYNAMICS
9:30 – 10:00 Collisional effects on the spectral shape and atmospheric remote sensing
Ha Tran,CNRS Resercher, LMD-LISA, Université Paris Cité (France)
10:00 – 10:30 Dynamics of superfluid helium nanodroplets
Nadine Halberstadt, CNRS Researcher, LCAR-FERMI, University Paul Sabatier (France)
10:30 – 11:00 Attachment of hydrogen molecules to atomic ions: role of the hydrogen rotational states
Marta I. Hernandez-Hernandez, Researcher, CSIC Madrid (Spain)
11:00 – 11:20 Coffee break
11:20 – 11:50 Forward and hybrid path-integral approaches in photoelectron holography
Lidice Cruz-Rodriguez, Postdoctoral Fellow, University College London (UK)
11:50 – 12:20 Recent developments on the statistical approach of reaction dynamics
Pascal Larregaray, Professor, Deputy Director, Institute of Molecular Sciences, University of Bordeaux (France)
12:20 – 12:30 Concluding Remarks
