Proton-Coupled Electron Transfer
|
text
|
January 2007 |
Proton-coupled electron transfer: classification scheme and guide to theoretical methods
|
journal
|
January 2012 |
Thermodynamics and kinetics of proton-coupled electron transfer: stepwise vs. concerted pathways
|
journal
|
April 2004 |
Multidimensional free-energy calculations using the weighted histogram analysis method
|
journal
|
November 1995 |
Quantum diffusion in liquid water from ring polymer molecular dynamics
|
journal
|
October 2005 |
Oxidative Phosphorylation at the fin de siècle
|
journal
|
March 1999 |
Bimolecular reaction rates from ring polymer molecular dynamics
|
journal
|
May 2009 |
Proton-Coupled Electron Transfer in Biology: Results from Synergistic Studies in Natural and Model Systems
|
journal
|
June 2009 |
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
|
journal
|
October 2002 |
Ring-polymer instanton method for calculating tunneling splittings
|
journal
|
February 2011 |
Proton-Coupled Electron Transfer
|
journal
|
November 2007 |
Curve Crossing Formulation for Proton Transfer Reactions in Solution
|
journal
|
January 1996 |
Semiclassical Description of Nonadiabatic Quantum Dynamics
|
journal
|
January 1997 |
Mixed quantum–classical dynamics
|
journal
|
January 1998 |
Comparison of Hydride, Hydrogen Atom, and Proton-Coupled Electron Transfer Reactions
|
journal
|
January 2002 |
Theory of Coupled Electron and Proton Transfer Reactions
|
journal
|
December 2010 |
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
|
journal
|
April 2013 |
Chemical Dynamics in Condensed Phases
|
book
|
April 2006 |
Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics
|
journal
|
May 2012 |
Proton transfer in a polar solvent from ring polymer reaction rate theory
|
journal
|
April 2008 |
Theory and simulations of quantum glass forming liquids
|
journal
|
February 2012 |
Concerted electron and proton transfer: Transition from nonadiabatic to adiabatic proton tunneling
|
journal
|
December 2000 |
Instanton calculations of tunneling splittings for water dimer and trimer
|
journal
|
September 2011 |
From transition paths to transition states and rate coefficients
|
journal
|
January 2004 |
A variational solution of the time-dependent Schrodinger equation
|
journal
|
January 1964 |
Chemical and Electrochemical Electron-Transfer Theory
|
journal
|
October 1964 |
Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
|
journal
|
January 1978 |
Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
|
journal
|
May 2008 |
Statistical mechanics of quantum-classical systems
|
journal
|
October 2001 |
Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
|
journal
|
December 2009 |
Quantum rates for a double well coupled to a dissipative bath: Accurate path integral results and comparison with approximate theories
|
journal
|
November 1994 |
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
|
journal
|
August 2004 |
Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions
|
journal
|
June 1982 |
Mechanism for Proton-Coupled Electron-Transfer Reactions
|
journal
|
March 1994 |
Proton and electron transfer in bacterial reaction centers
|
journal
|
May 2000 |
Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms
|
journal
|
October 2011 |
String method in collective variables: Minimum free energy paths and isocommittor surfaces
|
journal
|
July 2006 |
A Theory that Connects Proton-Coupled Electron-Transfer and Hydrogen-Atom Transfer Reactions †
|
journal
|
February 2002 |
The Activated Complex in Chemical Reactions
|
journal
|
February 1935 |
Competing quantum effects in the dynamics of a flexible water model
|
text
|
January 2010 |
Charge Transfer Processes in Condensed Media
|
book
|
January 1979 |
Path integrals in the theory of condensed helium
|
journal
|
April 1995 |
Über das Überschreiten von Potentialschwellen bei chemischen Reaktionen
|
journal
|
September 1932 |
Proton-Coupled Electron Transfer
|
journal
|
October 1998 |
Electron transfer via bridges
|
journal
|
October 1997 |
Study of an F center in molten KCl
|
journal
|
January 1984 |
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik
|
journal
|
July 1927 |
Chemical reaction rates from ring polymer molecular dynamics
|
journal
|
February 2005 |
Variational Theory of Chemical Reaction Rates Applied to Three‐Body Recombinations
|
journal
|
April 1960 |
Electron tunneling paths in proteins
|
journal
|
June 1987 |
Investigation of the free energy functions for electron transfer reactions
|
journal
|
December 1990 |
Proton-Coupled Electron Transfer Reactions: Evaluation of Rate Constants
|
journal
|
January 1996 |
Dynamics and dissipation in enzyme catalysis
|
journal
|
September 2011 |
A classical analog for electronic degrees of freedom in nonadiabatic collision processes
|
journal
|
April 1979 |
Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids
|
journal
|
January 2010 |
Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer: Comparison of Explicit and Implicit Solvent Simulations
|
journal
|
June 2012 |
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
|
journal
|
July 1967 |
Electron transfers in chemistry and biology
|
journal
|
August 1985 |
Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics
|
journal
|
March 2006 |
Quantum diffusion in liquid para -hydrogen from ring-polymer molecular dynamics
|
journal
|
May 2005 |
Flux-correlation approach to characterizing reaction pathways in quantum systems: a study of condensed-phase proton-coupled electron transfer
|
journal
|
May 2012 |
Ring polymer molecular dynamics with surface hopping
|
journal
|
December 2012 |
Cytochrome c Oxidase: Catalytic Cycle and Mechanisms of Proton Pumping-A Discussion †
|
journal
|
November 1999 |
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
|
journal
|
April 1981 |
Role of Solvent Dynamics in Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution
|
journal
|
September 2010 |
Dynamics of the dissipative two-state system
|
journal
|
January 1987 |
Improved classical path approximation for the Boltzmann density matrix
|
journal
|
February 1973 |
The Theory of Electron Transfer Reactions: What May Be Missing?
|
journal
|
June 2003 |
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
|
journal
|
October 1983 |
Calculation of Vibronic Couplings for Phenoxyl/Phenol and Benzyl/Toluene Self-Exchange Reactions: Implications for Proton-Coupled Electron Transfer Mechanisms
|
journal
|
December 2006 |
Proton-coupled electron transfer: the mechanistic underpinning for radical transport and catalysis in biology
|
journal
|
July 2006 |
Computer simulation of muonium in water
|
journal
|
June 1984 |
Long-Range Proton-Coupled Electron-Transfer Reactions of Bis(imidazole) Iron Tetraphenylporphyrins Linked to Benzoates
|
journal
|
January 2013 |
A refined ring polymer molecular dynamics theory of chemical reaction rates
|
journal
|
July 2005 |
Long-range electron transfer
|
journal
|
February 2005 |
Mixed quantum-classical equilibrium: Surface hopping
|
journal
|
July 2008 |
Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications
|
journal
|
December 2010 |
Exchange reactions and electron transfer reactions including isotopic exchange. Theory of oxidation-reduction reactions involving electron transfer. Part 4.—A statistical-mechanical basis for treating contributions from solvent, ligands, and inert salt
|
journal
|
January 1960 |
Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems
|
journal
|
May 1997 |
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
|
journal
|
June 2000 |
Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme
|
journal
|
January 2006 |
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH 4 → H 2 + CH 3
|
journal
|
January 2011 |
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
|
journal
|
October 1992 |
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
|
journal
|
August 2011 |
Mixed time slicing in path integral simulations
|
journal
|
February 2011 |
Proton-Coupled Electron Flow in Protein Redox Machines
|
journal
|
December 2010 |
Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid
|
journal
|
November 2008 |
Generalized transition state theory in terms of the potential of mean force
|
journal
|
September 2003 |
On the equivalence of two commonly used forms of semiclassical instanton theory
|
journal
|
March 2011 |
Theory and simulation of proton-coupled electron transfer, hydrogen-atom transfer, and proton translocation in proteins
|
journal
|
April 2004 |
Towards a Theory of Transition Paths
|
journal
|
May 2006 |
Ultrafast solvent dynamics: Connection between time resolved fluorescence and optical Kerr measurements
|
journal
|
April 1992 |
Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions
|
journal
|
July 1991 |
A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
|
journal
|
February 1992 |
Path‐integral calculation of the tunnel splitting in aqueous ferrous–ferric electron transfer
|
journal
|
July 1991 |
Quantum tunnelling in a dissipative system
|
journal
|
September 1983 |
Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution
|
journal
|
August 2000 |
Competing quantum effects in the dynamics of a flexible water model
|
journal
|
July 2009 |
Proton transfer in hydrogen‐bonded acid–base complexes in polar solvents
|
journal
|
February 1995 |
Molecular dynamics with electronic transitions
|
journal
|
July 1990 |
Theory of Electron‐Transfer Reaction Rates of Solvated Electrons
|
journal
|
November 1965 |
Analysis and extension of some recently proposed classical models for electronic degrees of freedom
|
journal
|
February 1980 |
Algorithms for Chemical Computations
|
book
|
June 1977 |