@article{ISI:000382596700038,
 abstract = {In this article, we present a theoretical calculation of the charge
carrier mobility in two different dendrimeric melt systems (dendritic
phenylazomethine with a triphenyl amine core and dendritic carbazole
with cyclic phenylazomethine as the core), which have recently been
reported(1) to increase the efficiency of dye-sensitized solar cells by
interface modification. Our mobility calculation, which is a combination
of molecular dynamics simulation, first-principles calculation, and
kinetic Monte Carlo simulation, leads to mobilities that are in
quantitative agreement with available experimental data. We also show
how the mobility depends on dendrimer generation. Furthermore, we
examine the variation of mobility with an external electric field and
external reorganization energy. Physical mechanisms behind the observed
electric field and generation dependencies of mobility are also
explored.},
 author = {Bag, Saientan and Jain, Manish and Maiti, Prabal K.},
 doi = {10.1021/acs.jpcb.6b04209},
 issn = {1520-6106},
 journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
 month = {SEP 1},
 number = {34},
 orcid-numbers = {Jain, Manish/0000-0001-9329-6434
Maiti, Prabal/0000-0002-9956-1136},
 pages = {9142-9151},
 researcherid-numbers = {Jain, Manish/A-8303-2010
Maiti, Prabal/B-6335-2009},
 times-cited = {6},
 title = {Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation},
 unique-id = {ISI:000382596700038},
 volume = {120},
 year = {2016}
}