Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
about
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transferTuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering.Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases.Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.Optimization of constrained density functional theory
P2860
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
description
im April 2016 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 2016
@uk
name
Supercell convergence of charg ...... crystals from constrained DFT
@en
Supercell convergence of charg ...... crystals from constrained DFT
@nl
type
label
Supercell convergence of charg ...... crystals from constrained DFT
@en
Supercell convergence of charg ...... crystals from constrained DFT
@nl
prefLabel
Supercell convergence of charg ...... crystals from constrained DFT
@en
Supercell convergence of charg ...... crystals from constrained DFT
@nl
P2860
P1433
P1476
Supercell convergence of charg ...... crystals from constrained DFT
@en
P2093
David H. P. Turban
Nicholas D. M. Hine
P2860
P356
10.1103/PHYSREVB.93.165102
P407
P577
2016-04-01T00:00:00Z
P818
1603.02174