Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

(2012) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

(2012) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections

(2011) Artur F. Izmaylov et al.   JOURNAL OF CHEMICAL PHYSICS

Semiclassical dynamics simulations of charge transport in stacked π-systems

(2011) Felix Plasser 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

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Columbus-a program system for advanced multireference theory calculations

(2011) Hans Lischka et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

Including quantum decoherence in surface hopping

(2010) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Is There Symmetry Breaking in the First Excited Singlet State of 2-Pyridone Dimer?

(2010) Espen Sagvolden et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Understanding of Organic Solar Cells: The Challenges

(2009) Jean-Luc Brédas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Proton-Coupled Electron Transfer in Biology: Results from Synergistic Studies in Natural and Model Systems

(2009) Steven Y. Reece et al.   Annual Review of Biochemistry

Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives

(2009) Darius Abramavicius et al.   CHEMICAL REVIEWS

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

(2009) Ivano Tavernelli et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted

(2009) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

(2008) Benjamin G. Levine et al.   CHEMICAL PHYSICS

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

(2008) Jiri Pittner et al.   CHEMICAL PHYSICS

Calculations of the exciton coupling elements between the DNA bases using the transition density cube method

(2008) Arkadiusz Czader et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline

(2008) Roland Mitrić et al.   JOURNAL OF CHEMICAL PHYSICS