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

Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping

(2016) Andrew E. Sifain et al.   JOURNAL OF CHEMICAL PHYSICS

FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials

(2016) J. Spencer et al.   JOURNAL OF CHEMICAL PHYSICS

Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions

(2015) Jochen Blumberger   CHEMICAL REVIEWS

Thermal equilibrium properties of surface hopping with an implicit Langevin bath

(2015) M. C. Sherman 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

Classical nuclear motion coupled to electronic non-adiabatic transitions

(2014) Federica Agostini et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules

(2014) Fruzsina Gajdos et al.   Journal of Chemical Theory and Computation

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

Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties

(2013) Brian R. Landry et al.   JOURNAL OF CHEMICAL PHYSICS

Protein electron transfer: Dynamics and statistics

(2013) Dmitry V. Matyushov   JOURNAL OF CHEMICAL PHYSICS

Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence

(2013) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)

(2013) Fruzsina Gajdos et al.   Journal of Physical Chemistry Letters

Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation

(2013) Hiroyuki Tamura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A hybrid approach to simulation of electron transfer in complex molecular systems

(2013) T. Kubar et al.   Journal of the Royal Society Interface

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA

(2013) Tomáš Kubař et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constrained density functional theory applied to electron tunnelling between defects in MgO

(2013) Jochen Blumberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: “How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence” [J. Chem. Phys. 137, 22A513 (2012)]

(2012) Brian R. Landry et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction

(2012) Ali Abedi et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

(2012) Harald Oberhofer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-Dimensional Polaronic Behavior in the Binary Oxidesm−HfO2andm−ZrO2

(2012) Keith P. McKenna et al.   PHYSICAL REVIEW LETTERS

Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics

(2011) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored

(2011) Brian R. Landry et al.   JOURNAL OF CHEMICAL PHYSICS

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

The Effect of Morphology on Electron Field-Effect Mobility in Disordered C60 Thin Films

(2009) Joe J. Kwiatkowski et al.   NANO LETTERS

Charge Transport in Semiconductors with Multiscale Conformational Dynamics

(2009) Alessandro Troisi et al.   PHYSICAL REVIEW LETTERS

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Controlling spin contamination using constrained density functional theory

(2008) J. R. Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS