Jump to main content
Jump to site search

Themed collection Reaction Rate Theory

34 articles
Paper

Classical molecular dynamics simulation of electronically non-adiabatic processes

From the themed collection: Reaction Rate Theory
Paper

Low-temperature chemistry using the R-matrix method

From the themed collection: Reaction Rate Theory
Open Access Paper

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

From the themed collection: Reaction Rate Theory
Open Access Paper

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

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
Open Access Paper

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

From the themed collection: Reaction Rate Theory
Paper

Kramers' theory for diffusion on a periodic potential

From the themed collection: Reaction Rate Theory
Discussion

Fundamentals: general discussion

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
Open Access 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

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

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

Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates

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
Open Access Paper

Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory

From the themed collection: Reaction Rate Theory
Discussion

Non-adiabatic reactions: general discussion

From the themed collection: Reaction Rate Theory
Open Access 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

Effective dynamics along given reaction coordinates, and reaction rate theory

From the themed collection: Reaction Rate Theory
Open Access Paper

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

From the themed collection: Reaction Rate Theory
Open Access Paper

The intrinsic rate constants in diffusion-influenced reactions

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

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

From the themed collection: Reaction Rate Theory
Open Access Paper

Uncertainty quantification for quantum chemical models of complex reaction networks

From the themed collection: Reaction Rate Theory
Discussion

New methods: general discussion

From the themed collection: Reaction Rate Theory
Paper

A variational approach to nucleation simulation

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

Optical vs. chemical driving for molecular machines

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

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

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
Discussion

Application to large systems: general discussion

From the themed collection: Reaction Rate Theory
Paper

Reaction rate theory: summarising remarks

From the themed collection: Reaction Rate Theory
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
34 articles

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.

Spotlight

Advertisements