Quantum Effects in Complex Systems Faraday Discussion

11 - 13 September 2019, Coventry, United Kingdom


Introduction
Nuclear quantum effects such as zero-point energy conservation, tunneling, non-adiabaticity and coherence play an important role in many complex chemical systems of technological and biological importance. Zero-point energy differences are key to understanding the experimentally-observed differences in the thermodynamic properties of normal and heavy water, while both theoretical and experimental work has highlighted the role of quantum tunnelling in enzyme-catalyzed hydrogen transfer reactions. Photochemical reactions, involving multiple potential energy surfaces, are implicitly quantum-mechanical in nature, while recent spectroscopic investigations are providing new insight into the role of quantum coherence in the efficient energy transfer processes observed in photosynthetic centers.

The challenge of understanding nuclear quantum effects in complex, many-particle systems has in recent years led to rapid growth in the development of new theoretical and experimental tools aimed at providing an atomic-level view of quantum effects. New simulation methods, such as centroid molecular dynamics, ring-polymer molecular dynamics and the linearized semi-classical initial value representation provide computationally-efficient routes to calculating quantum-dynamical properties in complex systems, while new experimental methods such as time-resolved 2-dimensional spectroscopy provide increasingly sophisticated insights into the subtle role of quantum coherence in system sizes that reach into the realms of biological complexes and conjugated polymers.
These coupled developments in both theory and experiment will undoubtedly lead to new insights into chemical processes in which quantum effects play an important role, including:

- Biological and artificial photosynthesis,
- Hydrogen storage materials,
- Proton transfer in fuel cell materials,
- Animal magnetoreception
- Tunnelling in enzyme-catalyzed reactions,
- Chemical reactivity at low temperatures.
- Electron transport in organic polymers.
 
Given the rapid rate of development and broad application domains, the principal aim of this Faraday Discussion is to provide a snapshot of the current theoretical and experimental state-of-the-art in methods designed to interrogate and rationalize the role of quantum-mechanical effects in complex systems; simultaneously, this meeting will act as a new forum to discuss ideas which span the experimental/theoretical domains.

Format

The Faraday Division have been organising high impact Faraday Discussions in rapidly developing areas of physical chemistry and its interfaces with other scientific disciplines for over 100 years. 

Faraday Discussions have a special format where research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. Everyone contributes to the discussion - including presenting their own relevant research. The research papers and a record of the discussion are published in the journal Faraday Discussions. 

Find out more about Faraday Discussions in this video​:​

Aims

This meeting will bring together both computational and experimental researchers who are interested in developing and applying methods that can be used to understand the role of quantum effects in complex systems. As such, this meeting is geared towards researchers focussed on “many-particle” systems, including liquids, solids, biological complexes, and nanoparticles.

Themes

Quantum coherence in complex environments
This session will highlight experimental (e.g. 2-D ultrafast spectroscopy) and theoretical investigations of the role of electronic and vibrational coherence in modulating energy transport processes in complex environments; photosynthetic complexes represent the archetypal system, while conjugated polymers are a further system of wide-reaching importance and broad current interest. This session provides a forum for direct interaction between experimental and computational researchers in this fast-moving field.  

Spectroscopic signatures of quantum effects
This session will focus on methodologies aimed at measuring, interpreting and predicting spectroscopic measurements, including IR (vibrational) spectra of weakly-bound (anharmonic) clusters, tunnelling splittings (measured experimentally and modelled by, for example, instanton theory), transient UV/vis spectra and new ultrafast multidimensional spectroscopic approaches. Key questions are: how predictive are current theories with regards to spectroscopy? What can be done to improve the interpretation of experimental data? And how can new experimental insights into nuclear and electronic dynamics influence development of new technologies, such as quantum dots and artificial photosynthetic systems?

Zero-point energy and tunnelling
This session will investigate the influence of zero-point energy and tunnelling in condensed-phase chemical dynamics; examples of interest include enzyme-catalyzed proton and hydride transfer reactions, where there is ongoing discussion regarding the coupling between vibrational and reactive motions, and the properties of hydrogen-bonded clusters of atmospheric importance.

Emerging opportunities and future directions
In this final session, the focus will be on new application fields that will be impacted by the development of new computational and experimental approaches for analysing and exploiting quantum-mechanical phenomena in complex systems. Impact areas include energy applications (artificial photosynthesis, electron transfer, hydrogen generation, hydrogen storage, photovoltaics), catalysis, sensors and information storage.

 
Abstract Submission

Oral Abstracts and Research Papers - Opening soon

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. Submit an oral/paper abstract by 19 December 2018 if you wish to be considered for an oral presentation and associated published paper. The oral/paper abstract should outline current research in progress. Authors of the selected abstracts must then submit a full research paper with a significant amount of new, unpublished work by 22 April 2019

The research papers are reviewed upon submission and are sent to all delegates 4 weeks before the meeting so they can be read in advance. At the meeting the presenting author is allowed five minutes to highlight the main points of their paper, and the rest of the time is for discussion. The discussion is recorded and will be published alongside the research paper in the Faraday Discussion Volume.

Poster Abstracts - Opening soon

Submit your poster abstract by 3 July 2019. Posters are displayed throughout the meeting. The Faraday Division Poster Prize will be awarded to the best poster presented by a student at the conference. 

Additional Information

Authors will be notified of the outcome of the review process within about 6 weeks of the submission deadline. The abstracts should be no longer than one A4 page in portrait layout. Please ensure you provide the details of the presenting author and indicate whether you are submitting an abstract for oral or poster presentation.
Registration

OPENING SOON

Please read the registration information before registering.  You can register by clicking on the online registration link on this page.  Please note accommodation is not included in the registration fee.

For non-member registrants attending this event, affiliate membership of the Royal Society of Chemistry is available until the end of 2019, the affiliate membership application will be processed and commence once the registrant has attended the event.

Registration includes:
  • Attendance at the sessions
  • Refreshments throughout the meeting
  • Lunch on all 3 days
  • Attendance at the poster drinks reception on Wednesday 11 September
  • Attendance at the conference dinner on Thursday 12 September
  • A copy of the discussion pre-prints
  • A copy of the final theme issue of Faraday Discussion Volume containing papers presented at the Discussion (issued approximately 6 months after the meeting)**
Regsitration fees are as follows:
 
Early Bird
(by 24 July 2019)
Standard
(by 14 August 2019)
Members* £355 £410
Non-members £460 £515
Student Members* £170 £225
Student Non-members £195 £250

* If you are an Royal Society of Chemistry member and wish to register for this meeting, please select the member option on the online registration page. You will need to enter your membership number.

 **Excluding students, who can order the volume at a reduced price at the conference. 

Student Delegates

In order to encourage undergraduate or postgraduate students to attend the Discussion, a reduced conference fee (to include a set of pre-prints but not the final Discussion Volume) is available. This fee applies to those undertaking a full time course for a recognised degree or a diploma at a university or equivalent institution.

A copy of the publication may be purchased at less than half price, only for orders placed at the meeting where an application form will be made available. 

Conference Dinner

The conference dinner on Wednesday 12 September is included in the regsitration fee. 

Terms and Conditions for Events run by the Royal Society of Chemistry

Bursaries
We have two types of grants available to Royal Society of Chemistry members in the Associate category or above to attend this meeting:
  • A limited number of non-competitive travel grants of up to £200 are available for PhD students and early career scientists. These are assigned on a first come, first served basis. 
  • Competitive grants of up to £800 are available to assist with international travel expenses for PhD students, postdocs within 10 years of completing their PhD and early career scientists (including technicians and industrialists) within 10 years of leaving full time education. In addition, applicants must have held any form of RSC membership for at least a year prior to application. 
To take advantage of these grants and many other benefits, become a member. Follow the link on the right hand side to find out more and join today!
 
Applications for either grant should be submitted as early as possible, but at least 8 weeks in advance of the start of the meeting. Please see respective terms & conditions for full eligibility information.
Sponsorship & supporting organisations
A selection of sponsorship opportunities is available for companies who would like to promote their activities at the 2019 Faraday Discussion series

There are opportunities available to become the Faraday Discussion series sponsor,  Research & Development partner or Poster prize series sponsor as well as some individual meeting options. A sponsorship menu document is available to download from this page with more details and prices.

Please note that exhibition spaces are limited, spaces will be allocated on a first come first served basis.

If you would like more information about sponsoring the 2019 Faraday Discussion series, please contact the Commercial Sales Department at the Royal Society of Chemistry on solutions@rsc.org. Sponsorship Menu
Venue
University of Warwick

University of Warwick, University of Warwick, Coventry, CV4 7AL, United Kingdom

Accommodation
A limited number of single en-suite rooms (B&B) can be booked at the University for the night of the 11th and 12th of September 2018.  Room booking will be via the registration process.

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