Reaction Rate Theory: Faraday Discussion

Introduction

Reaction rate theory is essential for understanding and simulating chemical reactions. Progress in this field has been rapid recently, and has included the development of completely new techniques for including quantum effects in chemical reactions (including coupled proton-electron transfer), the application of rate theory to enzymes, and the development of efficient simulation techniques for treating very large systems. Many of these exciting recent developments are the result of ideas transferring between branches of the subject that used to be considered distant from each other: e.g., classical simulation techniques are now used in quantum rate calculations

Themes

Fundamentals: This session will include recent developments in quantum rate theory (RPMD, instanton rate-theory, surface hopping, MCTDH), and developments in classical rate theory simulation, such as the latest developments in transition-path-sampling (TPS) and other sampling methodologies
Gas-phase and surface reactions: This will range from accurate benchmark studies of gas-phase reactions, to more approximate rate calculations in the gas phase, in gas-surface reactions, and in reactions on surfaces including heterogeneous catalysis
Electron transfer and coupled proton-electron transfer reactions: This will include discussions of Markus theory calculations on realistic systems, method development, calculations on coupled proton-electron transfer systems, and contributions from experimentalists
Biological systems: In keeping with the remit of the Discussion, we will focus on areas of biological rates simulation that overlap with the areas above. These will include calculation of rates in enzymes, including recent work on proton and hydride transfer, the development of force-fields capable of describing bond breaking

Aims

The aim of this discussion meeting is to bring together theoretical and physical chemists, molecular biologists, solid state physicists and bio-physicists in academia and industry to discuss recent advances in reaction rate theory

Useful links

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Speakers

Abstract Submission

Oral Abstracts and Research Papers

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. Submit an oral/paper abstract 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 2 May 2016.
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

Submit your poster abstract by 11 July 2016. Posters are displayed throughout the meeting and a poster session is held on the first evening. The Faraday Division Poster Prize will be awarded to the best poster presented by a student at the conference.
Bursaries are available for student and younger members of the Royal Society of Chemistry in the early stages of their career (typically within 5 years of completing a first or postgraduate degree). See the registration page for more details.

Deadlines

Downloads

Abstract template

Registration

Registration includes:

Attendance at the sessions
Refreshments throughout the meeting
Lunch on Monday 19 and Tuesday 20 September
Attendance at the poster drinks reception on Monday 19 september
Attendance at the conference banquet on Tuesday 20 September
A copy of the discussion pre-prints
A copy of the final theme issue of the Faraday Discussion containing papers presented at the Discussion (issued approximately 6 months after the meeting)**
For non-member registrants, membership of the RSC until the end of 2017

Registration fees:

	Early bird (by 01 August 2016)	Standard (by 22 August 2016)
Members*	£335	£385
Non-members	£435	£485
Student members*	£160	£210
Student non-members	£185	£235

Registration fees are VAT exempt.
* If you are a 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 student members, 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.
Book now

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

Deadlines

Useful links

Registration link

Bursaries

There are a number of Royal Society of Chemistry bursaries available to student and younger members of the Royal Society of Chemistry in the early stages of their career (typically within 5 years of completing a first or postgraduate degree) who do not have support available from their employer or a research grant.
Applicants should be Royal Society of Chemistry members at the time of application and at the meeting for which the travel bursary is being given.
The bursary is £150 per applicant and funding is supplied by the Royal Society of Chemistry Travel Grant Scheme.
The application form which is available to download from this page should be completed and returned to the Events Team by email by the deadline.
Deadline for applications: 01 August 2016

Programme & pre-prints

The pre-prints are now available to download from the 'Introduction' section of this website. These documents are password protected. The password will be emailed out in early August to all those who are fully registered for this meeting.

11:00	Registration, tea and coffee
12:00	Lunch
12:45	Welcome and Introductions Stuart Althorpe, Chair of Scientific Committee
12:55	Outline of Discussion Format Ruth Zadik & Nicola Convine, Royal Society of Chemistry Publishing Editors
13:00	Introductory Lecture (Session Chair: David Clary (University of Oxford)) William H. Miller University of California, Berkeley
14:00	Session 1: Fundamentals (Session Chair: David Clary (University of Oxford))
14:00	Low temperature chemistry using the R-matrix method Jonathan Tennyson, Laura K McKemmish and Tom Rivlin University College London
14:05	Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures Jeremy O. Richardson Durham University
14:10	Atom tunnelling in the reaction NH₃⁺ + H₂ → NH₄⁺ + H and its astrochemical relevance Marie-Sophie Russ, Jan Meisner, Sonia Álvarez-Barcia and Johannes Kästner University of Stuttgart
14:15	Discussion
15:30	Afternoon tea
16:00	Blip-summed quantum-classical path integral with cumulative quantum memory Nancy Makri University of Illinois at Urbana-Champaign
16:05	Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states Sergei Vlasov, Pavel F. Bessarab, Valery M. Uzdin and Hannes Jónsson University of Iceland
16:10	Kramers' theory for diffusion on a periodic potential Eli Pollak and Reuven Ianconescu Weizmann Institute of Science
16:15	Discussion
17:30	Lightning presentations (by invitation of the scientific committee)
18:00	Poster session and wine reception
19:30	Close and free evening

09:00	Session 2: Non-adiabatic reactions (Session Chair: Scott Habershon)
09:00	Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase Alexander V. Soudackov and Sharon Hammes-Schiffer University of Illinois at Urbana-Champaign
09:05	Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effects Joshua S. Kretchmer and Thomas F. Miller III California Institute of Technology
09:10	Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system Jacob Spencer, Laura Scalfi, Antoine Carof and Jochen Blumberger University College London
09:15	Photorelaxation of imidazole and adenine via electron-driven proton transfer along H₂O wires Rafał Szabla, Robert W. Góra, Mikołaj Janicki and Jiří Šponer Institute of Biophysics, Academy of Sciences of the Czech Republic
09:20	Discussion
11:00	Morning tea
11:30	State space path integrals for electronically nonadiabatic reaction rates Nandini Ananth and Jessica Duke Cornell University
11:35	Deriving the exact nonadiabatic quantum propagator in the mapping variable representation Timothy J. H. Hele and Nandini Ananth Baker Laboratory, Cornell University
11:40	Reactive trajectories of the Ru²^+/3+ self-exchange reaction and the connection to Marcus theory Ambuj Tiwari and Bernd Ensing Van't Hoff Institute for Molecular Sciences
11:45	Discussion
13:00	Lunch
14:00	Session 3: New methods for rare event sampling (Session Chair: Peter Bolhuis)
14:00	S-shooting: a Bennett–Chandler-like method for the computation of rate constants from committor trajectories Georg Menzl, Andreas Singraber and Christoph Dellago University of Vienna
14:05	Direct generation of loop-erased transition paths in non-equilibrium reactions Ralf Banisch and Eric Vanden-Eijnden New York University
14:10	Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics Mike O’Connor, Simon McIntosh-Smith, Emanuele Paci and David R. Glowacki University of Bristol
14:15	The intrinsic rate constants in diffusion-influenced reactions Adithya Vijaykumar, Peter G. Bolhuis and Pieter Rein ten Wolde University of Amsterdam
14:20	Discussion
16:00	Afternoon tea
16:30	Effective dynamics along given reaction coordinates and reaction rate theory Wei Zhang, Carsten Hartmann and Christof Schütte Freie Universität Berlin
16:35	Jump markov models and transition state theory: the quasi-stationary distribution approach Giacomo Di Gesù, Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux Ecole des Ponts ParisTech, CERMICS
16:40	Uncertainty quantification for quantum chemical models of complex reaction Networks Jonny Proppe, Tamara Husch, Gregor N. Simm and Markus Reiher ETH Zürich
16:45	Discussion
18:30	Pre-dinner drinks
19:00	Conference dinner

09:00	Session 4: Large systems (Session Chair: Angelos Michaelides)
09:00	A variational approach to nucleation simulation Pablo M. Piaggi, Omar Valsson and Michele Parrinello ETH Zurich
09:05	Lattice mold technique for the calculation of crystal nucleation rates Jorge R. Espinosa, Pablo Sampedro, Chantal Valeriani, Carlos Vega and Eduardo Sanz Universidad Complutense de Madrid
09:10	Optical vs. chemical driving for molecular machines R. Dean Astumian University of Maine
09:15	Discussion
10:30	Morning tea
11:00	Unimolecular dissociation of peptides: statistical vs non-statistical fragmentation mechanisms and time scales Riccardo Spezia, Ana Martin-Somer, Veronica Macaluso, Zahra Homayoon, Subha Pratihar and William L. Hase Université Paris Saclay, CEA CNRS
11:05	Faraday efficiency and mechanism of electrochemical surface reactions: CO₂ reduction and H₂ formation on Pt(111) Javed Hussain, Hannes Jónsson and Egill Skúlason University of Iceland
11:10	Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene Alexander M. Mebel, Yuri Georgievskii, Ahren W. Jasper and Stephen J. Klippenstein Florida International University
11:15	Discussion
12:30	Concluding Remarks Lecture (Session Chair: Angelos Michaelides) David Chandler University of California, Berkeley
13:10	Acknowledgements
13:15	Close of meeting and lunch

Sponsorship & supporting organisations

A selection of sponsorship opportunities is available for companies who would like to promote their activities at Reaction Rate Theory: Faraday Discussion.
As well as booking a table top exhibition space, there are opportunities to sponsor social events, advertise in the abstract book or place a promotional item in delegate packs. 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 Reaction Rate Theory: Faraday Discussion, please contact the Commercial Sales Department at the Royal Society of Chemistry on solutions@rsc.org. Sponsorship Menu

Venue

St Catharine's College Cambridge

St Catharine's College Cambridge, St Catharine's College , Cambridge, CB2 1RL, United Kingdom

St Catharine's College was founded in 1473 and is situated in the centre of Cambridge. It was largely rebuilt in the 17th century with work on the Main Court beginning in 1673; the Chapel was completed in 1704. The College comprises the Master, Professor Dame Jean Thomas, 69 Fellows, some 150 graduate students, and about 410 undergraduates. At St Catharine's, we are committed to academic excellence and success, while maintaining a relaxed and sociable atmosphere. We are fortunate to be located in the centre of Cambridge - within short walking distance of most university departments and numerous historic buildings and collections.
St Catharine's is situated on Trumpington Street in Cambridge City Centre. All visitors to the College should report first to the Porters' Lodge located at the main entrance on Trumpington Street. The telephone number for the Porters' Lodge is 01223 338300.

Arriving by road:

There is no parking available at the College. The nearest public car parks are Grand Arcade, Park Street and Queen Anne's, both of which will be costly. Should you wish to drive, we would recommend using the City's Park & Ride system. Further information can be found by following the link on this page.

Arriving by rail:

St Catharines College is located in central Cambridge which is on the main lines from London King's Cross and London Liverpool Street (journey time of approx 50 minutes into London). The College is situated about one mile from the Railway Station and is served by regular buses and taxis.

Arriving by air:

Stansted Airport is the nearest airport and there are direct train links to Cambridge station with a journey time of approx 20 minutes. There are also good rail links between Heathrow and Gatwick airports and Cambridge - see the National Rail website for more information (link below). Regular coaches also run between all 3 airports and Cambridge (see the National Express website for more information)

Accommodation

Please note that accommodation is not included in the registration fee.
There are a very limited number of rooms available at St Catharines College and these can be booked alongside your registration on a first come, first served basis at a cost of £78.00pp per night B&B single occupancy. Once these rooms are full, it will no longer be possible to book rooms during the registration process however, the College is located in central Cambridge, very close to a number of external hotels. Please follow the link below to view these.

Committee

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Reaction Rate Theory: Faraday Discussion

19 - 21 September 2016, Cambridge, United Kingdom

Themes

Aims

Useful links

Downloads

Oral Abstracts and Research Papers

Poster Abstracts

Deadlines

Downloads

Student Delegates

Deadlines

Useful links

Deadlines

Downloads

Useful links

Registration, tea and coffee

Lunch

Session 1: Fundamentals

Afternoon tea

Lightning presentations (by invitation of the scientific committee)

Poster session and wine reception

Close and free evening

Session 2: Non-adiabatic reactions

Morning tea

Lunch

Session 3: New methods for rare event sampling

Afternoon tea

Pre-dinner drinks

Conference dinner

Session 4: Large systems

Morning tea

Close of meeting and lunch

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