A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer

Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II

(2017) Mioy T. Huynh et al.   ACS Central Science

Deriving the exact nonadiabatic quantum propagator in the mapping variable representation

(2016) Timothy J. H. Hele et al.   FARADAY DISCUSSIONS

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

(2016) Alexander V. Soudackov et al.   FARADAY DISCUSSIONS

Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex

(2016) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deriving the exact nonadiabatic quantum propagator in the mapping variable representation

(2016) Timothy J. H. Hele et al.   FARADAY DISCUSSIONS

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

(2016) Alexander V. Soudackov et al.   FARADAY DISCUSSIONS

Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron Transfer

(2015) Joshua S. Kretchmer et al.   INORGANIC CHEMISTRY

Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol–Amine Complex

(2015) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulating Excited State Dynamics in Systems with Multiple Avoided Crossings Using Mapping Variable Ring Polymer Molecular Dynamics

(2015) Jessica R. Duke et al.   Journal of Physical Chemistry Letters

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

(2015) Sharon Hammes-Schiffer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

(2014) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer

(2014) Stephen J. Cotton et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Direct simulation of proton-coupled electron transfer across multiple regimes

(2013) Joshua S. Kretchmer et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing

(2013) Stuart C. Althorpe et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

(2013) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Nonadiabatic ring-polymer molecular dynamics

(2013) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes

(2013) Nandini Ananth   JOURNAL OF CHEMICAL PHYSICS

Ring polymer molecular dynamics with surface hopping

(2012) Philip Shushkov et al.   JOURNAL OF CHEMICAL PHYSICS

Flux-correlation approach to characterizing reaction pathways in quantum systems: a study of condensed-phase proton-coupled electron transfer

(2012) Nandini Ananth et al.   MOLECULAR PHYSICS

Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

(2011) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

(2010) Jeffrey J. Warren et al.   CHEMICAL REVIEWS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

Exact quantum statistics for electronically nonadiabatic systems using continuous path variables

(2010) Nandini Ananth et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Solvent Dynamics in Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution

(2010) Anirban Hazra et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution

(2010) Anirban Hazra et al.   Journal of Physical Chemistry Letters

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B