Programme

The Faraday Discussion 145 programme follows.  A full programme with timings is available to download from this page.

Introductory Lecture & Spiers Memorial Lecture

Interplay of theory and computation in chemistry --- examples from on-water organic catalysis, enzyme catalysis, and single-molecule fluctuations
Rudolph A Marcus*
California Institute of Technology, USA

Session 1: Reaction Mechanisms 1

The kinetics and mechanisms or organic reactions in liquid ammonia
Mike Page*, John H Atherton and Pengju Ji
University of Huddersfield, UK

Interrogation of dynamic multi-catalyst ensemble in asymmetric catalysis
Guy Lloyd-Jones*, Julian Eastoe, Ian J S Fairlamb, Jesus M Fernandez-Hernandez, Emane Filali, John C Jeffery, Aina Martorell,  Anthony Meadowcroft, Per-Ola Norrby, Thomas Riis-Johannessen, David A Sale and Paula M Tomlin
University of Bristol, UK

Session 2: Theory and Simulation 1

Valence bond modelling and density functional theory calculations of reactivity and mechanism of Cytochrome P450 enzymes; thioether sulfoxidation
Sason Shaik*, Yong Wang, Hui Chen, Jinshuai Song and Rinat Meir    
Hebrew University, Israel

The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
Arieh Warshel* and Shina Caroline Lynn Kamerlin
University of Southern California, USA

On the catalytic role of structural fluctations in enzyme reactions: computational evidences in the formation of compound 0 in horseradish peroxidase
Massimiliano Aschi*, Andrea Amadei, Costantino Zazza, Amedeo Palma, Nico Sanna and Simone Tatoli
Universita di l'Aquila, Italy

Session 3: Dynamics 1

Methylene-transfer reactions of benzylium/tropylium ions with neutral toluene studied by means of ion-trap mass spectroscopy
Detlef Schröder*, Emilie-Laure Zins and Claude Pepe
Academy of Sciences, Czech Republic

Ultrafast time-resolved transient infrared and resonance Raman spectroscopy study of the photo-deprotection and rearrangement reactions of p-hydroxyphenacyl caged phosphates
Qian Cao,Yong Du, Michael W George*, Xiangguo Guan, Jiadon Xue,
David Lee Phillips*, Wai Ming Kwok, Mingde Li, Chensheng Ma and Xue-Zhong Sun
University of Nottingham, UK

Ultrafast reaction dynamics in nanoscale water droplets confined by ionic surfactants
Minako Kondo, Ismael A Heisler and Stephen R Meech*
University of East Anglia, UK

Session 4: Self Assembly and Recognition

New Host-guest chemistry of supramolecular nanotubes
Jeremy K M Sanders*, Emiliano Tamanini, Nandhini Ponnuswamy and
G Dan Pantos
University of Cambridge, UK

The effect of multivalent binding on the lateral phase separation of adhesive lipids
Kwan Ping Liem, Gavin T Noble, Sabine L Flitsch and Simon J Webb*
University of Manchester, UK

Designing instructable networks using synthetic replicators
Douglas Philp*
University of St Andrews, UK

Session 5: Reaction Mechanisms 2

Phosphate ester analogues as probes for understanding enzyme catalysed phosphoryl transfer
Nicholas H Williams*, Abdulfattah alkherraz, Shina C L Kamerlin, Guoqiang Feng, Qaiser I Sheik and Arieh Warshel
University of Sheffield, UK

Radicals in enzymatic catalysis - a thermodynamic perspective
Johnny Hioe and Hendrik Zipse*
LMU München, Germany

The application of No Barrier Theory to the aldol addition reaction
J Peter Guthrie*, Alexander R Bannister and Sriyawathie Peiris
University of Western Ontario, Canada

Dynamic path bifurcation for the Beckmann reaction: observation and implication
Hiroshi Yamataka*, Makoto Sato, Hiroto Hasegawa and Salai Cheettu Ammal
Rikkyo University, Japan

Session 6: Interfaces

Oxidation of alcohols using supported gold and gold palladium nanoparticles
Peter J Miedziak, David W Knight, Donald Bethell, Meenakshisundaram Sankar, Ewa Nowicka, Gemma L Brett, Robert L Jenkins, Nikolaos Dimitratos and Graham J Hutchings*
University of Cardiff, UK

Structure and dynamics of phospholipid bilayer films under electrochemical control
A Robert Hillman*, Karl S Ryder, Andrew W Burley, Richard J Wiltshire, James Merotra, Michaela Grau, Sarah l Horswell, Andrew Glidle, Robert M Dalgliesh, Arwel Hughes and Andrew Wildes
University of Leicester, UK

Session 7: Dynamics 2

Ultrafast dynamics of malachite green at the air/water interface studied by femtosecond time-resolved sum frequency generation (TR-ESFG): An indicator for local viscosity
Tahei Tahara*, Pratik Sen and Shoichi Yamaguchi
RIKEN, Japan

Probing the effect of the solution environment on the vibrational dynamics of an enzyme model system with ultrafast 2D-IR spectroscopy
G M Bonner, A R Ridley, S K Ibrahim, C J Pickett and N T Hunt*
University of Strathclyde, UK

Understanding solvent effects on structure and reactivity of organic intermediates: a Raman study
G Balakrishnan, S Sahoo, B K Chowdhury and Siva Umapathy*
Indian Institute of Science, India

Session 8: Theory and Simulation 2

Entropic trends in aqueous solutions of the common functional groups
Richard H Henchman*, Sheeba Jem Irudayam and Richard D Plumb
University of Manchester, UK

Ab initio transition state theory for polar reactions in solution
Jeremy Harvey*
University of Bristol, UK

Electronic Structures of [n]-Cyclacenes (n = 6-12) and Short, Hydrogen-Capped, Carbon Nanotubes
Christopher Cramer*, Daniel Sadowsky and Kristopher McNiell
University of Minnesota, USA

Concluding Remarks

Josef Michl*
University of Colorado, USA

 

* denotes presenting author to whom affiliation applies