34 items
Front/Back Matter
Poster list
From the themed collection:
Reaction Rate Theory
Front/Back Matter
List of participants
From the themed collection:
Reaction Rate Theory
Paper
Reaction rate theory: summarising remarks
From the themed collection:
Reaction Rate Theory
Paper
Blip-summed quantum–classical path integral with cumulative quantum memory
From the themed collection:
Reaction Rate Theory
Paper
Lattice mold technique for the calculation of crystal nucleation rates
From the themed collection:
Reaction Rate Theory
Paper
Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory
From the themed collection:
Reaction Rate Theory
Paper
Classical molecular dynamics simulation of electronically non-adiabatic processes
From the themed collection:
Reaction Rate Theory
Paper
Direct generation of loop-erased transition paths in non-equilibrium reactions
From the themed collection:
Reaction Rate Theory
Paper
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system
From the themed collection:
Reaction Rate Theory
Paper
Uncertainty quantification for quantum chemical models of complex reaction networks
From the themed collection:
Reaction Rate Theory
Paper
Effective dynamics along given reaction coordinates, and reaction rate theory
From the themed collection:
Reaction Rate Theory
Paper
The intrinsic rate constants in diffusion-influenced reactions
From the themed collection:
Reaction Rate Theory
Paper
Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics
From the themed collection:
Reaction Rate Theory
Paper
A variational approach to nucleation simulation
From the themed collection:
Reaction Rate Theory
Paper
Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales
From the themed collection:
Reaction Rate Theory
Paper
Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects
From the themed collection:
Reaction Rate Theory
Paper
Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states
From the themed collection:
Reaction Rate Theory
Paper
Optical vs. chemical driving for molecular machines
From the themed collection:
Reaction Rate Theory
Paper
S-shooting: a Bennett–Chandler-like method for the computation of rate constants from committor trajectories
From the themed collection:
Reaction Rate Theory
Paper
Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111)
From the themed collection:
Reaction Rate Theory
Paper
Jump Markov models and transition state theory: the quasi-stationary distribution approach
From the themed collection:
Reaction Rate Theory
Paper
Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates
From the themed collection:
Reaction Rate Theory
Paper
Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase
From the themed collection:
Reaction Rate Theory
Paper
Kramers' theory for diffusion on a periodic potential
From the themed collection:
Reaction Rate Theory
Paper
Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires
From the themed collection:
Reaction Rate Theory
Paper
Low-temperature chemistry using the R-matrix method
From the themed collection:
Reaction Rate Theory
Paper
Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance
From the themed collection:
Reaction Rate Theory
Paper
Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene
From the themed collection:
Reaction Rate Theory
Paper
Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures
From the themed collection:
Reaction Rate Theory
Paper
Deriving the exact nonadiabatic quantum propagator in the mapping variable representation
From the themed collection:
Reaction Rate Theory
Discussion
Fundamentals: general discussion
From the themed collection:
Reaction Rate Theory
Discussion
Application to large systems: general discussion
From the themed collection:
Reaction Rate Theory
Discussion
New methods: general discussion
From the themed collection:
Reaction Rate Theory
Discussion
Non-adiabatic reactions: general discussion
From the themed collection:
Reaction Rate Theory
34 items
About this collection
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.