We are delighted to share with you a selection of the papers which will be presented at our Faraday Discussion on Reaction Rate Theory taking place in Cambridge, UK in September 2016. More information about the event may be found here: http://rsc.li/reaction-fd2016. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and record of the live discussions will be published after the event.

Reaction rate theory is essential for understanding and simulating chemical reactions. Rapid recent progress in this field includes the development of completely new techniques for including quantum effects in chemical reactions, the application of rate theory to enzymes, and the development of efficient simulation techniques for treating very large systems. This Faraday Discussion brings together recent advances in this field from researchers in theoretical and physical chemistry, molecular biology, solid state physics and bio-physics, both in academia and industry.

Themed collection Reaction Rate Theory

Poster list

List of participants

Reaction rate theory: summarising remarks

Blip-summed quantum–classical path integral with cumulative quantum memory

Lattice mold technique for the calculation of crystal nucleation rates

Reactive trajectories of the Ru^2+/3+ self-exchange reaction and the connection to Marcus' theory

Classical molecular dynamics simulation of electronically non-adiabatic processes

Direct generation of loop-erased transition paths in non-equilibrium reactions

Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system

Uncertainty quantification for quantum chemical models of complex reaction networks

Effective dynamics along given reaction coordinates, and reaction rate theory

The intrinsic rate constants in diffusion-influenced reactions

Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics

A variational approach to nucleation simulation

Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales

Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects

Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states

Optical vs. chemical driving for molecular machines

S-shooting: a Bennett–Chandler-like method for the computation of rate constants from committor trajectories

Faraday efficiency and mechanism of electrochemical surface reactions: CO₂ reduction and H₂ formation on Pt(111)

Jump Markov models and transition state theory: the quasi-stationary distribution approach

Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates

Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase

Kramers' theory for diffusion on a periodic potential

Photorelaxation of imidazole and adenine via electron-driven proton transfer along H₂O wires

Low-temperature chemistry using the R-matrix method

Atom tunnelling in the reaction NH₃⁺ + H₂ → NH₄⁺ + H and its astrochemical relevance

Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene

Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures

Deriving the exact nonadiabatic quantum propagator in the mapping variable representation

Fundamentals: general discussion

Application to large systems: general discussion

New methods: general discussion

Non-adiabatic reactions: general discussion

About this collection

Spotlight

Advertisements