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

Derivation of instanton rate theory from first principles

(2016) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics

(2016) Xiangmeng Kong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Ring-polymer instanton theory of electron transfer in the nonadiabatic limit

(2015) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

(2015) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

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

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Artur R. Menzeleev 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

On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution

(2013) Philip Shushkov   JOURNAL OF CHEMICAL PHYSICS

Direct simulation of proton-coupled electron transfer across multiple regimes

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

Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics

(2013) Pengfei Huo 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

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

(2013) Stephen J. Cotton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

On the equivalence of two commonly used forms of semiclassical instanton theory

(2011) Stuart C. Althorpe   JOURNAL OF CHEMICAL PHYSICS

Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids

(2010) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Iterative linearized density matrix propagation for modeling coherent excitation energy transfer in photosynthetic light harvesting

(2010) P. Huo et al.   JOURNAL OF CHEMICAL PHYSICS

Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid

(2008) Thomas F. Miller   JOURNAL OF CHEMICAL PHYSICS