Survey Responses

Theory and Experimental Collaborations

  1. Description of a photodegradation of VOC in solution and gas phase. The theoretical description allowed to understand the reactivity differences in the different media.
  2. As PhD student, I was trained to both experimental and theoretical approaches to obtain kinetic data for reactions of atmospheric interest. As associate professor, I am now only performing molecular simulations for environmental processes in close collaboration with an international research network.
  3. The collaboration helped us identifying some scientific questions and provided some systems to be studied. Also discussion with experimentalists gives some guidelines for the conditions to be used in the model.
  4. Theoretical chemistry can help interpret experimental data by providing explanations for complex atmospheric phenomena that might be difficult to observe directly.
  5. Kinetics and Mechanisms of chemical reactions of atmospheric interest in the gas phase.
  6. Hydration of molecules of atmospheric interest (alpha and beta pinene, cis-pinonic acid, MBTCA).
  7. Some insights into possible products of aqueous phase reactions of small organics.
  8. To clarify the understanding of the processes influencing the changes in the Fe isotopic signature of aerosols during their atmospheric transport, from the source region to the ocean surface, ultimately to serve in external Fe sources assessment modelling.
  9. I am collaborating with the NBD group in UBC, Vancouver (Canada), where they use their VOCUS set-up to withdraw data on organic selenium species in gas phase, reacting with typical tropospheric oxidants, while I modelize the oxidation processes, to understand synergiticly the selenium atmospheric cycle.
  10. Expansion of my theoretical research to new fields, such as the study of isotopic fractionation of iron.
  11. I have done this kind of collaboration on several occasions. Recently, I have been working on experiments with ozonolysis. It has been very useful to have quantum chemistry and master equation modelling in order to interpret the experimental observations leading to excited Criegee intermediate reaction channels.
  12. In one of my earlier studies, I used quantum chemical calculations to help explain the reactivity patterns of three types of dienes with the OH radical. The theoretical component provided insights into reaction pathways and energy barriers, supporting experimental observations. While the analysis was not deeply extensive from the theoretical side, it marked my first experience integrating computational chemistry with atmospheric reaction kinetics.
  13. Motivation to theoretically study certain systems of interest for the atmosphere, publications.
  14. Molecular level description of reactivity occurring between PAHs and water.
  15. Infrared matrix isolation spectroscopy and theoretical studies of interactions between water and organics with atmospheric interest.
  16. I collaborate with theoretician to support in the interpretation of our experimental results (kinetic and branching ratios for gas phase reactions).
  17. Chemistry at the air-water interface.
  18. Nucleation clusters. Confirm the potential of new reaction observed during some lab experiments.
  19. Interpretation of experimental data (IR spectra).
  20. I have been working in close collaboration with Prof. Ari Laaksonen and Prof. Athanasios Nenes on developing and parameterizing a deposition freezing model based on innovative theoretical description, also with Prof. Yinon Rudich in explaining experimentally observed stochasticity in freezing on clay surfaces. I am equally collaborating with chemists and experimental biologists on understanding how environmental factors impact the viability of viruses.
  21. The collaboration was very fruitful in confirming the chemical mechanisms hypothesised from experimental observations.

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Theoretical Chemistry vs Atmospheric Sciences

  1. Lack of combined workshops, lack of co-funding, unstructured community
  2. The two communities are not always speaking the same scientific language. We are not a lot of theoretical chemists working with issues related to atmospheric chemistry.
  3. Here are some key challenges: technical challenges, data limitations, knowledge transfer...
  4. How to use theoretical chemistry for tackling atmospheric issues?
  5. Applicability of theoretical results to the complex atmospheric multiphase systems
  6. Theoretical chemistry focuses on using quantum mechanics and computational methods to explore how molecules behave, react, and interact at the atomic level. It provides detailed insights into reaction mechanisms, energy barriers, and rate constants. Atmospheric sciences, in contrast, study the physical and chemical processes in Earth’s atmosphere, including weather patterns, climate change, and air pollution. The two fields converge in atmospheric chemistry, where theoretical calculations help determine key reaction parameters—such as how pollutants degrade or how radicals like OH interact with atmospheric compounds—feeding into models that predict environmental and climate impacts.
  7. Improve detection limits to better measure air pollutants. Identify new chemistry processes to measure pollutants (secondary organic aerosol for example) and precursor gases in real-life conditions. Knowing the main issues in atmospheric chemistry for theoretical chemists. Atmospheric chemistry is not really taught in chemistry departments—there's a gap in understanding what the main scientific questions are.
  8. The characterization of the optimized structures of the Fe complexes in both aqueous solution (simulated cloud water) and on the surface of Fe aerosol particles, and the determination of the geometric structure of the adsorbed complexes, by comparison with experimental ATR-FTIR spectra.
  9. To better understand the applications/limitations of all the possible tools in each domain, and which skills are needed for which question. Greater care in explaining set-ups and computational methods would be great.
  10. The systems studied in experiments are very large, making them difficult to treat fully from a quantum mechanical point of view. The conformational landscape is vast.
  11. We should improve communication between theoreticians, experimentalists, and modellers so that each community is more aware of the challenges affecting the others. But progress requires more than communication—it requires flexibility in research direction.
  12. The atmosphere includes gas, aerosol, and liquid phases. The interactions between different particles are very complex. Simulating this complexity is challenging. Many atmospheric processes involve highly reactive species that are hard to model and validate. Additionally, real atmospheric reactions occur under non-ideal conditions (temperature, humidity, sunlight, etc.), while theoretical models often assume idealized or isolated systems.
  13. Same as above (likely a repeated entry).
  14. The main limitation is the complexity of atmospheric systems, which are very difficult to model precisely.
  15. We may simply lack shared interests or personal networks sometimes.
  16. One key limitation is the lack of effective communication and collaboration. Experimental data need theoretical support to explain mechanisms; theory without data lacks grounding.
  17. Ab initio methods are very difficult to apply to environmental processes, which can span years—far beyond the timescales that current simulations can handle.
  18. None in my opinion.
  19. The community of theorists interested in atmospheric chemistry is quite limited in size.
  20. Not at all. But I have collaborated with chemists as a spectroscopist interested in atmospheric molecules.
    • Availability of theoreticians: colleagues I worked with have retired, and there are few theoreticians in France involved in atmospheric chemistry.
    • Good personal knowledge of the capabilities and limits of theoretical calculations.
  21. Limitations arise from challenges in mutual understanding and the lack of exchange spaces.
  22. One major limitation is accurately modeling atmospheric reactions under real-world conditions. Differences in timescales, lack of data, and computational demands also hinder integration. Translating theoretical predictions into usable models is still difficult.
  23. Theoretical chemistry clarifies the molecular causes of environmental phenomena.
  24. There’s a gap between the complexity of real atmospheric systems and the simpler systems that current simulation techniques can realistically model.
  25. Theoretical chemistry is still limited to relatively simple systems—especially at interfaces where modeling becomes much more complex.
  26. Communication is key. Theoretical chemists need specific, answerable questions. Our methods are limited by computational cost, and brute-force reproduction of experiments is usually not feasible.
  27. The main limitation is the lack of dedicated meetings. This workshop is expected to help fill that gap and encourage new collaborations.
  28. The biggest challenge in comparing theory and experiment is the difference in size and timescale. Simulated particles are smaller and occur over shorter durations than what’s observed experimentally.

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Most pressing scientific challenges to your point of view?

  1. In theoretical chemistry, description of open shell molecules and their reactivity in the conditions/environments relevant to atmospheric sciences. New methodologies need to be developed to describe reactivity at interfaces, at right temperature/pressure.
  2. There are a lot of challenges for theoretical chemists to help experimentalist for a deeper understanding of the reaction mechanisms. Sometimes, experiments are difficult and not possible due to physical properties of the chemicals.
  3. Bridging the time and size scales in addition to describing the complex multiphase chemistry is a challenge.
  4. Climate Change and Environmental Sustainability, IA
  5. How to use lab scale study to implement in real life applications?
  6. Scale change, molecular toward particule.
  7. Include chemistry reactions in model to accurate them
  8. Formulating realistic goals that can be achieved to inform current (multiphase) models.
  9. Addressing today’s most pressing scientific challenges—like climate change, air quality deterioration, and environmental sustainability—requires a deep understanding of molecular processes and their large-scale implications...
  10. Improving knowledges about UFP (emissions inventories, modelisation)...
  11. Molecular dynamic modeling, interactions at the atomic level in complex matrix.
  12. Are proven theoretical tools as Density Functional Theory (DFT) methods able to estimate isotope fractionation factors...?
  13. Surviving the growing unfonded skepticism in society about atmospheric science
  14. Finding a common language between experimentalists and theoreticians.
  15. Possibly the most important challenge is the overlap of the two in terms of projects and funding...
  16. The role of heterogeneous, multiphase chemistry and photochemistry. The lack of experimental data.
  17. SOA formation mechanism: The number of possible oxidation products and pathways is enormous...
  18. Understanding the role of gas-phase chemistry in SOA formation and evolution
  19. We still lack basic kinetic and mechanistic data for many atmospheric species...
  20. Better understanding of the implications of the small scales to larger scales...
  21. Interface
  22. Modelling the interfaces / surfaces - modelling the (photo)reactivity - the dynamic - modelling the environment (not only few molecules)
  23. Spectroscopy of radicals, instable species.
  24. Interfacial chemistry and chemistry in organic-rich aqueous environments...
  25. Accurately modeling complex chemical reactions that occur in the atmosphere...
  26. Station for calculations
  27. I am not knowledgeable enough to have an opinion on this (hopefully after the workshop!)
  28. Understanding the kinetics in water droplets and aerosols...
  29. Computational power? Link between microscopic and macroscopic
  30. Chemistry at interfaces (different phases)
  31. Limitations in terms of the fraction of atmospheric systems that can be modelled...
  32. To my opinion, the most pressing scientific challenges are 1/ interface processes; 2/ investigation of non-equilibrium chemistry processes
  33. It is important to narrow the gap between experience and high-level modeling.

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What attracted you to participate in this workshop?

  1. I'm really interested in this workshop because it brings together people working on some of the big challenges in atmospheric chemistry... I’m also looking forward to meeting others working in these areas and learning from their approaches.
  2. I believe that the French research community could have more links.
  3. I was attracted to this workshop because it offers a unique opportunity to deepen my understanding of the intersection between theoretical chemistry and atmospheric science...
  4. I wanted to learn more about the amalgamation of both the topics.
  5. Location and proposed speakers.
  6. To learn more about the connection between experimental and theoretical studies.
  7. Link two communities and discuss about multiphase partitioning (water/air), SOA formation from VOC emissions, and air chemistry.
  8. I am interested in theoretical chemistry and its subtopics and wanted to join this workshop as an online participant.
  9. The opportunity to engage with interdisciplinary perspectives that bridge molecular-level understanding with real-world environmental challenges...
  10. Follow the speakers' presentations on the link between theoretical chemistry and environmental challenges. Discuss with experts from the research world and compare with my more operational point of view. Discuss my projects on particles from road and rail transport and on ammonium nitrate formation.
  11. Scientific curiosity and exchange with modelers.
  12. The opportunity to meet people who, like me, are trying to determine the most appropriate experimental configurations to use with high-performance theoretical chemistry methods for modelling wet oxide surfaces.
  13. The networking potential, sharing my expertise with the French community, and learning from "neighbors".
  14. The possibility to meet other researchers with the same center of interest.
  15. I'm starting a PhD in atmospheric chemistry; I'm here to discover, learn, and meet scientists.
  16. The possibility to discuss with theoreticians on the application of theoretical models to interpret and support experimental findings.
  17. The role of heterogeneous, multiphase chemistry and photochemistry. The lack of experimental data.
  18. Making collaborations between experimental scientists and the modelling community.
  19. Looking forward to seeing and learning more from other aspects and methods in atmospheric chemistry.
  20. I hope to talk with both experimental and theoretical researchers, learn from each other’s approaches, and find opportunities for meaningful collaboration.
  21. I would like to know more about the role of theoretical chemistry in atmospheric sciences—what are the new challenges, what are the new tools—and also to meet a new community.
  22. Meet theoretical chemists working on atmospheric-relevant molecular systems.
  23. Collective reflection to identify the challenges encountered in collaborative research between experiment and theory in atmospheric chemistry.
  24. To make relationships.
  25. Meet theoretician colleagues.
  26. The opportunity to exchange on our respective research practices and aims, with the objective of developing new collaborations.
  27. I was attracted to this workshop because it focuses on the intersection of theoretical chemistry and atmospheric science, which is directly related to my academic interests...
  28. The chance to enhance multidisciplinary communication and meet researchers from complementary backgrounds.
  29. I want to learn more about how theory can be useful for atmospheric science, especially whether simplified model systems can actually be of use.
  30. I hope to engage in interdisciplinary discussions that guide integrative modelling of reactive gas-surface interactions. Also, identifying collaborations where theoretical insights (e.g., from AIMD simulations) can link with experiments or atmospheric models.
  31. Link theory and experiment.
  32. Getting to know the community of theoretical chemists better.
  33. Improve knowledge in CT.
  34. Great opportunity to interact with experts of distinct but complementary fields.
  35. I decided (with several colleagues) to organize this workshop after attending a national INSU meeting on atmospheric chemistry in Reims in 2022... It highlighted the need for greater interaction with chemical theorists.
  36. The subject itself and the opportunity to discuss/learn with experts.

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What are your expectations / hopes for workshop outcomes?

  1. Understand the challenges of atmospheric chemistry at which theory could provide a faster answer or help in deepening the understanding of certain processes occurring in the atmosphere, especially when initiated photochemically.
  2. I hope the workshop will give me a better understanding of how to connect experimental results with theoretical models, especially for complex atmospheric processes... and maybe even start some new collaborations or ideas for future work.
  3. Strengthen the French collaborative network.
  4. New collaborations. Having a more precise view of the complementary expertise in the domain in France.
  5. I expect to gain practical tools and methodologies that can enhance my research, while broadening my understanding of how these fields can work together to address pressing environmental challenges.
  6. To focus on important issues in both theoretical and experimental aspects of atmospheric chemistry challenges.
  7. To learn something new from the experts in this field.
  8. Exchange of ideas.
  9. Networking.
  10. To learn more about the connection between experimental and theoretical studies.
  11. Make collaborations for upcoming future work.
  12. Formulating realistic goals that can inform current (multiphase) models. Selecting relevant chemical systems.
  13. Foster meaningful interdisciplinary dialogue, gain insights into current challenges in atmospheric chemistry, and explore how theoretical approaches... can contribute to solving real-world environmental issues.
  14. Have in-depth discussions on environmental issues and discover new projects in progress. Build or integrate innovative projects and contribute field data. Discuss the theory of exhaust nucleation processes.
  15. Establish collaborations.
  16. Upgrade my experimental setups to better suit comparative theoretical/experimental studies, particularly on isotopic fractionation processes (e.g., Fe isotopes in aerosol-like particles).
  17. I hope to find other scientists interested in my field (Selenium fate in the atmosphere) and build on that scientifically.
  18. Finding new collaborations.
  19. Ideally, I would like to meet more people in the French theoretical community who may be interested in collaborating with me.
  20. The possibility to discuss with theoreticians the application of theoretical models to support experimental findings.
  21. Bring together theoretical and experimental chemistry communities to refine theoretical models through field measurements.
  22. As a student, I hope to learn more and share my own progress.
  23. Improve my understanding and get new ideas for my research.
  24. Build a better community, gather new ideas and tools for my research, and potentially form new collaborations.
  25. Future collaborations.
  26. Understand how theoretical physical chemistry can support the interpretation of experiments and predict behavior of untested systems based on given data.
  27. Learn new methods connecting theoretical chemistry with real atmospheric problems, and exchange ideas with researchers from various backgrounds.
  28. Start concrete group projects, set research agendas, and draft funding proposals or publications.
  29. Connect my theoretical work on molecular dynamics of atmospheric pollutants with experimental and modeling efforts, particularly regarding NO oxidation on graphite surfaces.
  30. Networking and idea exchange.
  31. Future collaborations and a better understanding of theoretical chemistry.
  32. Foster new collaborations.
  33. Expect numerous interactions between communities, new collaborations, and new projects!
  34. Understand how I can contribute to solving open experimental questions using molecular modeling.

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What are your impressions of the nexus of theoretical and atmospheric chemistry as an emerging topic?

  1. There is definitely a large room to explore, especially for the development of new theories and simulation protocols to solve atmospheric chemistry problems.
  2. I think the connection between theoretical and atmospheric chemistry is becoming more important than ever... especially for things like reactive intermediates or multiphase chemistry that are hard to study otherwise.
  3. To the best of my knowledge, the link between theoretical and atmospheric chemistry started after the NIST conference in Gaithersburg in 1992... This is not an emerging topic but it should be important to have more people involved with skills in both areas.
  4. The link between theoretical chemistry and atmospheric chemistry is an exciting and fast-emerging field, with enormous potential for advancing our understanding of atmospheric processes.
  5. I strongly believe this is a hot topic.
  6. This is an interesting approach to combine both to tackle real-world problems.
  7. Natural collaboration.
  8. Mandatory if one wants to contribute to the science-based efforts in the fight against climate change consequences.
  9. This is not emerging, it has to be reinforced.
  10. Very good impressions, very important to study and include for our understanding of several aspects in atmospheric chemistry, particularly in different phases (e.g. air/water).
  11. I don't see it as an emerging topic in general... not much progress has been made to apply theoretical methods to multiphase systems since even the aqueous bulk system cannot be easily represented by quantum chemistry.
  12. The nexus of theoretical and atmospheric chemistry is an exciting and increasingly essential area of research... making the intersection not just emerging, but foundational to future advancements in atmospheric science.
  13. I'm sure that this is an essential step towards meeting the environmental challenges we face... it is vital that the various experts are better equipped to deal with them.
  14. Should be promoted.
  15. I have the impression that significant progress has perhaps been made in describing gas-phase phenomena, but that there is still progress to be made with condensed phases (e.g., particles/atmospheric water).
  16. Science in general should aim to explain to its best capacity what it is doing, and using those two tools conjointly should be mandatory now to deliver as complete an answer as possible to any relevant scientific question.
  17. It should be encouraged, maybe via a GDR.
  18. Atmospheric chemistry is an extremely challenging subject... we should continue to improve structure-activity relationships with experimental and theoretical insights.
  19. Win-win situation: they could complement each other but are sometimes necessary on emerging topics.
  20. I think the connection between theoretical and atmospheric chemistry is becoming more and more important... working together is the key to making progress in atmospheric chemistry.
  21. Highly interesting and essential for gaining a deeper understanding of molecular-scale processes.
  22. It’s a very promising area. Combining theory with atmospheric studies can improve our understanding of complex chemical processes in the environment.
  23. There is great potential for theoretical chemistry to help understand the atmospheric domain.
  24. To me it seems really promising!
  25. Theoretical chemistry should emerge as a routine tool for atmospheric chemistry, with well-characterized standard methods, strengths, and limitations.
  26. My impression is that this topic is not new, but the communities are growing, and they need to meet. Ideally, the workshop will generate new projects with new ideas and emerging topics.
  27. It is timely due to the increased computational power, which allows for better methodological accuracy and more complex modeling approaches.

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Preferred Topics for Round-Tables

  1. What are the possibilities for common funding?
    - How to structure a community? Continuing the workshop format regularly? GDR on atmospheric chemistry, from fundamental sciences to solution of societal challenges?
    - What can theory bring to atmospheric science to accelerate discovery? Can theory be predictive?
  2. How to build collaborative research networks and projects in atmospheric chemistry? How to fit the ANR CE01 atmospheric chemistry with joint projects? How CNRS will help the community?
  3. Integrating AI and Machine Learning in Atmospheric Research
  4. Not techniques but scientific questions with limitations
  5. I want to attend it online and learn more about it.
  6. Interface reactivity
  7. Multiscale modeling
  8. Molecular scale
  9. Topic i: Processes of molecular aggregation and aerosol nucleation at the heart of our understanding of secondary aerosol formation, and the role of the environment and light on these processes;
    Topic iii: Understanding the role of interfaces
  10. Which parameters are currently needed in atmospheric models and where is the overlap to what theoretical methods can provide?
  11. Particles formation, aerosol nucleation and aging
  12. Perhaps "how to model the aqueous reactivity of oxide surfaces".
  13. Emerging computational tools and their uses
    Emerging experimental tools and their use
  14. Applications of recent developments of theoretical chemistry to concrete atmospheric problems.
  15. I am flexible in general. Some suggestions:
    - Which subjects are of interest to both experimental and theoretical communities, and how to maximize collaboration opportunities for mutual benefit.
  16. I’d like to talk about how we can improve collaboration between theory and experiments.
  17. Interfacial chemistry and generalization and prediction of the behavior of chemical systems.
  18. Modeling atmospheric reactions using DFT
    Role of aerosols in climate and health
    Bridging lab-scale theory with real-world atmospheric data
  19. Climatic change.
  20. Synergy between theory and atmospheric science (experimental and modelling) - How to model atmospheric processes with simulations/theory
  21. Scientific topic: chemistry of aerosols
    General: how to organize the theoretical/experimental atmospheric chemistry communities in France
  22. The role of AI in theoretical atmospheric chemistry
    Modeling emerging pollutants and their impacts on climate (e.g. micro- and nanoplastics)
  23. Some topics could be:
    - Surface and interface chemistry and photochemistry
    - Non-equilibrium processes
    - Multiphase chemistry
    - Partitioning of organic compounds between air / aerosols / water droplets
    • How to strengthen the collaborations between atmospheric and theoretical chemistry.
    • The perspectives of the field for the next years.

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