@article{may_relationship_2011,
title = {Relationship between supramolecular assembly and charge-carrier mobility in perylenediimide derivatives: {The} impact of side chains},
volume = {21},
issn = {1364-5501},
shorttitle = {Relationship between supramolecular assembly and charge-carrier mobility in perylenediimide derivatives},
url = {http://pubs.rsc.org/en/content/articlelanding/2011/jm/c1jm10500k},
doi = {10.1039/C1JM10500K},
abstract = {Discotic mesophases are known for their ability to self-assemble into columnar structures which serve as semiconducting molecular wires. Charge-carrier mobility along these wires strongly depends on molecular packing which is controlled by intermolecular interactions. Using solid-state NMR and molecular dynamics simulations we relate how conformations of alkyl and glycol side chains affect helical pitch and angular distribution of molecules within the columnar structures of perylenediimide derivatives. Using the high-temperature limit of Marcus theory we then establish a link between the secondary structure and charge-carrier mobility. Simulation results are compared to pulse-radiolysis time-resolved microwave conductivity measurements. We conclude that for achieving high charge-carrier mobilities in discotics, side chains with specific interactions are required in order to minimize the translational and orientational molecular disorder in the columns.},
language = {en},
number = {26},
urldate = {2016-09-21},
journal = {Journal of Materials Chemistry},
author = {May, Falk and Marcon, Valentina and Hansen, Michael Ryan and Grozema, Ferdinand and Andrienko, Denis},
month = jun,
year = {2011},
note = {bibtex: may\_relationship\_2011},
pages = {9538--9545},
file = {Snapshot:/home/jens/.mozilla/firefox/njarc2a8.default/zotero/storage/EKUAD56B/c1jm10500k.html:text/html}
}
@article{vehoff_charge_2010,
title = {Charge {Transport} in {Self}-{Assembled} {Semiconducting} {Organic} {Layers}: {Role} of {Dynamic} and {Static} {Disorder}},
volume = {114},
issn = {1932-7447},
shorttitle = {Charge {Transport} in {Self}-{Assembled} {Semiconducting} {Organic} {Layers}},
url = {http://dx.doi.org/10.1021/jp101738g},
doi = {10.1021/jp101738g},
abstract = {Partial disorder is an inherent property of self-assembled organic semiconductors that complicates their rational design, because electronic structure, self-assembling properties, and stability all have to be accounted for simultaneously. Therefore, the understanding of charge transport mechanisms in these systems is still in its infancy. A theoretical study of charge transport in organic semiconductors was performed on self-assembled layers of [1]benzothieno[3,2-b]benzothiophene functionalized with alkyl side chains. Analysis showed that semiclassical dynamics misses static (on time scales of charge transport) disorder while the solution of the master equation combined with the high-temperature limit Marcus theory for charge transfer rates does not take into account molecular dynamic modes relaxing on a time scale of charge hopping. A comparison between predictions based on a perfectly ordered and a realistic crystal structure reveals the strong influence of static and dynamic disorder. The advantage of two-dimensional charge transporting materials over one-dimensional ones is clearly shown. The Marcus theory-based prediction of 0.1 cm2 V−1 s−1 is in good agreement with our FET mobility of 0.22 cm2 V−1 s−1, which is an order of magnitude lower than that reported in the literature [Ebata, H.; et al. J. Am. Chem. Soc. 2007, 129, 15732].},
number = {23},
urldate = {2016-09-21},
journal = {The Journal of Physical Chemistry C},
author = {Vehoff, Thorsten and Chung, Yeon Sook and Johnston, Karen and Troisi, Alessandro and Yoon, Do Y. and Andrienko, Denis},
month = jun,
year = {2010},
note = {bibtex: vehoff\_charge\_2010},
pages = {10592--10597},
file = {ACS Full Text Snapshot:/home/jens/.mozilla/firefox/njarc2a8.default/zotero/storage/KBDVDJ77/jp101738g.html:text/html}
}
@article{van_duijnen_molecular_1998,
title = {Molecular and {Atomic} {Polarizabilities}: {Thole}'s {Model} {Revisited}},
volume = {102},
issn = {1089-5639},
shorttitle = {Molecular and {Atomic} {Polarizabilities}},
url = {http://dx.doi.org/10.1021/jp980221f},
doi = {10.1021/jp980221f},
abstract = {Thole's modified dipole interaction model for constructing molecular polarizabilities from effective, isotropic atomic polarizabilities is reviewed and extended. We report effective atomic polarizabilities for H, C, N, O, S, and the halogen atoms, independent of their chemical environment. They are obtained by fitting the model both to experimental and calculated molecular polarizabilities, the latter to enable one to model ab initio polarizabilities for various basis sets.},
number = {14},
urldate = {2016-09-21},
journal = {The Journal of Physical Chemistry A},
author = {van Duijnen, Piet Th. and Swart, Marcel},
month = apr,
year = {1998},
note = {bibtex: van\_duijnen\_molecular\_1998-1},
pages = {2399--2407},
file = {ACS Full Text Snapshot:/home/jens/.mozilla/firefox/njarc2a8.default/zotero/storage/WU4F6I96/jp980221f.html:text/html}
}
@article{applequist_atom_1972,
title = {Atom dipole interaction model for molecular polarizability. {Application} to polyatomic molecules and determination of atom polarizabilities},
volume = {94},
issn = {0002-7863},
url = {http://dx.doi.org/10.1021/ja00764a010},
doi = {10.1021/ja00764a010},
number = {9},
urldate = {2016-09-21},
journal = {Journal of the American Chemical Society},
author = {Applequist, Jon and Carl, James R. and Fung, Kwok-Kueng},
month = may,
year = {1972},
note = {bibtex: applequist\_atom\_1972},
pages = {2952--2960},
file = {ACS Full Text Snapshot:/home/jens/.mozilla/firefox/njarc2a8.default/zotero/storage/JHHSN8GU/ja00764a010.html:text/html}
}
@article{mcmahon_organic_2010,
title = {Organic {Semiconductors}: {Impact} of {Disorder} at {Different} {Timescales}},
volume = {11},
issn = {14394235},
shorttitle = {Organic {Semiconductors}},
url = {http://onlinelibrary.wiley.com/doi/10.1002/cphc.201000182/abstract},
doi = {10.1002/cphc.201000182},
number = {10},
urldate = {2011-01-21},
journal = {ChemPhysChem},
author = {McMahon, David P. and Troisi, Alessandro},
month = jun,
year = {2010},
note = {bibtex: mcmahon\_organic\_2010},
pages = {2067--2074}
}
@article{thole_molecular_1981,
title = {Molecular polarizabilities calculated with a modified dipole interaction},
volume = {59},
issn = {0301-0104},
url = {http://www.sciencedirect.com/science/article/B6TFM-44FFCTH-7N/2/505b8e4da14d44fb6d3f41d11a2f38b1},
doi = {10.1016/0301-0104(81)85176-2},
abstract = {The point dipole interaction model for molecular polarizability recently proposed by Applequist, Carl, and Fung is modified by replacing the point dipole interaction by an interaction between smeared out dipoles. Rules are developed to indicate plausible forms for this modified interaction. The polarizabilities of a wide range of chemically different molecules can be calculated, using for each atom one polarizability independent of its chemical enviromnent. The errors are comparable to experimental uncertainty. Special care is taken to produce a model that tends to avoid infinite polarizabilities without use of cutoffs at short distances.},
number = {3},
urldate = {2011-01-20},
journal = {Chemical Physics},
author = {Thole, B.T.},
month = aug,
year = {1981},
note = {bibtex: thole\_molecular\_1981},
pages = {341--350}
}
@article{mcmahon_ad_2009,
title = {An ad hoc tight binding method to study the electronic structure of semiconducting polymers},
volume = {480},
issn = {0009-2614},
url = {http://www.sciencedirect.com/science/article/B6TFN-4X7R83W-1/2/81b66bde8a1bb45e2034af201f1416ec},
doi = {10.1016/j.cplett.2009.09.032},
abstract = {A linear-scaling method, based on the definition of a localized molecular orbital set, for the calculation of the electronic structure of a conjugated polymer, is presented and applied to substituted polythiophenes. The ability of this method to predict the localization of the electronic wave function due to structural disorder and to compute the density of states is evaluated. The method is particularly suitable for the analysis of the electronic structure of snapshots deriving from classical molecular dynamics simulations of polymers. We present one such analysis evaluating the effect of inter-chain coupling on the resulting density of states.},
number = {4-6},
urldate = {2011-03-31},
journal = {Chemical Physics Letters},
author = {McMahon, David P. and Troisi, Alessandro},
month = oct,
year = {2009},
note = {bibtex: mcmahon\_ad\_2009},
pages = {210--214}
}
@article{kirkpatrick_approximate_2008,
title = {An approximate method for calculating transfer integrals based on the {ZINDO} {Hamiltonian}},
volume = {108},
url = {http://dx.doi.org/10.1002/qua.21378},
doi = {10.1002/qua.21378},
abstract = {In this article, we discuss a method for calculating transfer integrals for pairs of molecules based on Zerner's Independent Neglect of Differential Overlap Hamiltonian which requires only a single self-consistent field calculation on an isolated molecule to be performed to determine the transfer integral for a pair of molecules. This method is compared with results obtained by projection of the pair of molecules' molecular orbitals onto the vector space defined by the molecular orbitals of each isolated molecule. The two methods are found to be in good agreement using three compounds as model systems: pentacene, ethylene, and hexabenzocoronene. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008},
number = {1},
urldate = {2009-09-03},
journal = {International Journal of Quantum Chemistry},
author = {Kirkpatrick, James},
year = {2008},
note = {bibtex: kirkpatrick\_approximate\_2008},
pages = {51--56}
}
@article{nelson_modeling_2009,
title = {Modeling {Charge} {Transport} in {Organic} {Photovoltaic} {Materials}},
volume = {42},
url = {http://dx.doi.org/10.1021/ar900119f},
doi = {10.1021/ar900119f},
number = {11},
urldate = {2010-07-11},
journal = {Accounts of Chemical Research},
author = {Nelson, Jenny and Kwiatkowski, Joe J. and Kirkpatrick, James and Frost, Jarvist M.},
year = {2009},
note = {bibtex: nelson\_modeling\_2009},
pages = {1768--1778}
}
@article{walker_electrical_2002,
title = {Electrical transport modelling in organic electroluminescent devices},
volume = {14},
issn = {0953-8984},
url = {http://iopscience.iop.org/0953-8984/14/42/303/},
doi = {10.1088/0953-8984/14/42/303},
number = {42},
urldate = {2011-01-21},
journal = {Journal of Physics: Condensed Matter},
author = {Walker, A B and Kambili, A and Martin, S J},
month = oct,
year = {2002},
note = {bibtex: walker\_electrical\_2002},
pages = {9825--9876}
}
@article{marcon_columnar_2008,
title = {Columnar mesophases of hexabenzocoronene derivatives. {I}. {Phase} transitions},
volume = {129},
issn = {00219606},
url = {http://link.aip.org/link/JCPSA6/v129/i9/p094505/s1&Agg=doi},
doi = {10.1063/1.2969763},
number = {9},
urldate = {2011-02-22},
journal = {The Journal of Chemical Physics},
author = {Marcon, Valentina and Vehoff, Thorsten and Kirkpatrick, James and Jeong, Cheol and Yoon, Do Y. and Kremer, Kurt and Andrienko, Denis},
year = {2008},
note = {bibtex: marcon\_columnar\_2008},
pages = {094505}
}
@article{borsenberger_charge_1991,
title = {Charge transport in disordered molecular solids},
volume = {94},
issn = {00219606},
url = {http://link.aip.org/link/JCPSA6/v94/i8/p5447/s1&Agg=doi},
doi = {10.1063/1.460506},
number = {8},
urldate = {2011-01-26},
journal = {The Journal of Chemical Physics},
author = {Borsenberger, P. M. and Pautmeier, L. and Bässler, H.},
year = {1991},
note = {bibtex: borsenberger\_charge\_1991},
pages = {5447}
}
@article{bredas_molecular_2009,
title = {Molecular {Understanding} of {Organic} {Solar} {Cells}: {The} {Challenges}},
volume = {42},
shorttitle = {Molecular {Understanding} of {Organic} {Solar} {Cells}},
url = {http://dx.doi.org/10.1021/ar900099h},
doi = {10.1021/ar900099h},
number = {11},
urldate = {2010-07-11},
journal = {Accounts of Chemical Research},
author = {Brédas, Jean-Luc and Norton, Joseph E. and Cornil, Jérôme and Coropceanu, Veaceslav},
year = {2009},
note = {bibtex: bredas\_molecular\_2009},
pages = {1691--1699}
}
@article{baessler_charge_1993,
title = {Charge {Transport} in {Disordered} {Organic} {Photoconductors} a {Monte} {Carlo} {Simulation} {Study}},
volume = {175},
issn = {03701972},
url = {http://onlinelibrary.wiley.com/doi/10.1002/pssb.2221750102/abstract},
doi = {10.1002/pssb.2221750102},
number = {1},
urldate = {2011-01-26},
journal = {Physica Status Solidi B},
author = {Baessler, H.},
month = jan,
year = {1993},
note = {bibtex: baessler\_charge\_1993},
pages = {15--56}
}
@article{valeev_effect_2006,
title = {Effect of {Electronic} {Polarization} on {Charge}-{Transport} {Parameters} in {Molecular} {Organic} {Semiconductors}},
volume = {128},
url = {http://dx.doi.org/10.1021/ja061827h},
doi = {10.1021/ja061827h},
abstract = {Theoretical investigations of charge transport in organic materials are generally based on the energy splitting in dimer method and routinely assume that the transport parameters (site energies and transfer integrals) determined from monomer and dimer calculations can be reliably used to describe extended systems. Here, we demonstrate that this transferability can fail even in molecular crystals with weak van der Waals intermolecular interactions, due to the substantial (but often ignored) impact of polarization effects, particularly on the site energies. We show that the neglect of electronic polarization leads to qualitatively incorrect values and trends for the transfer integrals computed with the energy splitting method, even in simple prototypes such as ethylene or pentacene dimers. The polarization effect in these systems is largely electrostatic in nature and can change dramatically upon transition from a dimer to an extended system. For example, the difference in site energy for a prototypical face-to-edge one-dimensional stack of pentacene molecules is calculated to be 30\% greater than that in the face-to-edge dimer, whereas the site energy difference in the pentacene crystal is vanishingly small. Importantly, when computed directly in the framework of localized monomer orbitals, the transfer integral values for dimer and extended systems are very similar.},
number = {30},
urldate = {2009-09-03},
journal = {Journal of the American Chemical Society},
author = {Valeev, Edward F. and Coropceanu, Veaceslav and da Silva Filho, Demetrio A. and Salman, Seyhan and Brédas, Jean-Luc},
year = {2006},
note = {bibtex: valeev\_effect\_2006},
pages = {9882--9886}
}
@article{lukyanov_extracting_2010,
title = {Extracting nondispersive charge carrier mobilities of organic semiconductors from simulations of small systems},
volume = {82},
url = {http://link.aps.org/doi/10.1103/PhysRevB.82.193202},
doi = {10.1103/PhysRevB.82.193202},
abstract = {Predictions of charge-carrier mobilities in amorphous semiconductors often rely on charge transport simulations in microscopically sized systems, where transport is dispersive and mobilities are system-size dependent. We propose a method for extrapolating a macroscopic nondispersive mobility from the temperature dependence of a microscopic one. The method is tested on an amorphous phase of tris(8-hydroxyquinoline) aluminum, for which the temperature dependence of a microscopic hole mobility is obtained by combining molecular-dynamics simulations for generating material morphologies, electronic-structure calculations for determining charge hopping rates, and kinetic Monte Carlo simulations for studying charge dynamics. The extracted value of the nondispersive mobility and its electric field dependence agree well with the results of time-of-flight experiments.},
number = {19},
urldate = {2011-01-31},
journal = {Physical Review B},
author = {Lukyanov, Alexander and Andrienko, Denis},
month = nov,
year = {2010},
note = {bibtex: lukyanov\_extracting\_2010},
pages = {193202}
}
@article{borsenberger_role_1993,
title = {The role of disorder on charge transport in molecularly doped polymers and related materials},
volume = {140},
url = {http://dx.doi.org/10.1002/pssa.2211400102},
doi = {10.1002/pssa.2211400102},
number = {1},
urldate = {2010-01-20},
journal = {Physica Status Solidi A},
author = {Borsenberger, P. M. and Magin, E. H. and VanAuweraer, M. Der and Schryver, F. C. De},
year = {1993},
note = {bibtex: borsenberger\_role\_1993},
pages = {9--47}
}
@article{scher_anomalous_1975,
title = {Anomalous transit-time dispersion in amorphous solids},
volume = {12},
issn = {0556-2805},
url = {http://prb.aps.org/abstract/PRB/v12/i6/p2455_1},
doi = {10.1103/PhysRevB.12.2455},
number = {6},
urldate = {2010-01-04},
journal = {Physical Review B},
author = {Scher, Harvey and Montroll, Elliott},
month = sep,
year = {1975},
note = {bibtex: scher\_anomalous\_1975},
pages = {2455--2477}
}
@article{marcus_electron_1993,
title = {Electron transfer reactions in chemistry. {Theory} and experiment},
volume = {65},
url = {http://link.aps.org/doi/10.1103/RevModPhys.65.599},
doi = {10.1103/RevModPhys.65.599},
number = {3},
urldate = {2011-01-21},
journal = {Reviews of Modern Physics},
author = {Marcus, Rudolph A.},
month = jul,
year = {1993},
note = {bibtex: marcus\_electron\_1993},
pages = {599}
}
@article{van_der_holst_modeling_2009,
title = {Modeling and analysis of the three-dimensional current density in sandwich-type single-carrier devices of disordered organic semiconductors},
volume = {79},
url = {http://link.aps.org/doi/10.1103/PhysRevB.79.085203},
doi = {10.1103/PhysRevB.79.085203},
abstract = {We present the results of a modeling study of the three-dimensional current density in single-carrier sandwich-type devices of disordered organic semiconductors. The calculations are based on a master-equation approach, assuming a Gaussian distribution of site energies without spatial correlations. The injection-barrier lowering due to the image potential is taken into account, so that the model provides a comprehensive treatment of the space-charge-limited current as well as the injection-limited current (ILC) regimes. We show that the current distribution can be highly filamentary for voltages, layer thicknesses, and disorder strengths that are realistic for organic light-emitting diodes and, that, as a result, the current density in both regimes can be significantly larger than as obtained from a one-dimensional continuum drift-diffusion device model. For devices with large injection barriers and strong disorder, in the ILC transport regime, good agreement is obtained with the average current density predicted from a model assuming injection and transport via one-dimensional filaments [A. L. Burin and M. A. Ratner, J. Chem. Phys. 113, 3941 (2000)].},
number = {8},
urldate = {2011-02-03},
journal = {Physical Review B},
author = {van der Holst, J. J. M. and Uijttewaal, M. A. and Ramachandhran, B. and Coehoorn, R. and Bobbert, P. A. and de Wijs, G. A. and de Groot, R. A.},
month = feb,
year = {2009},
note = {bibtex: van\_der\_holst\_modeling\_2009},
pages = {085203}
}
@article{derrida_velocity_1983,
title = {Velocity and diffusion constant of a periodic one-dimensional hopping model},
volume = {31},
url = {http://dx.doi.org/10.1007/BF01019492},
doi = {10.1007/BF01019492},
abstract = {The velocity and the diffusion constant are obtained for a periodic onedimensional hopping model of arbitrary periodN. These two quantities are expressed as explicit functions of all the hopping rates. The velocity and the diffusion constant of random systems are calculated by taking the limit N??. One finds by varying the distribution of hopping rates that the diffusion constant and the velocity are singular at different points. Lastly, several possible applications are proposed.},
number = {3},
urldate = {2010-06-14},
journal = {Journal of Statistical Physics},
author = {Derrida, Bernard},
month = jun,
year = {1983},
note = {bibtex: derrida\_velocity\_1983},
keywords = {1D, any, for, general, in, mobility, rates},
pages = {433--450}
}
@article{pasveer_unified_2005,
title = {Unified {Description} of {Charge}-{Carrier} {Mobilities} in {Disordered} {Semiconducting} {Polymers}},
volume = {94},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.94.206601},
doi = {10.1103/PhysRevLett.94.206601},
abstract = {From a numerical solution of the master equation for hopping transport in a disordered energy landscape with a Gaussian density of states, we determine the dependence of the charge-carrier mobility on temperature, carrier density, and electric field. Experimental current-voltage characteristics in devices based on semiconducting polymers are excellently reproduced with this unified description of the mobility. At room temperature it is mainly the dependence on carrier density that plays an important role, whereas at low temperatures and high fields the electric field dependence becomes important. Omission in the past of the carrier-density dependence has led to an underestimation of the hopping distance and the width of the density of states in these polymers.},
number = {20},
urldate = {2011-01-21},
journal = {Physical Review Letters},
author = {Pasveer, W. F. and Cottaar, J. and Tanase, C. and Coehoorn, R. and Bobbert, P. A. and Blom, P. W. M. and de Leeuw, D. M. and Michels, M. A. J.},
month = may,
year = {2005},
note = {bibtex: pasveer\_unified\_2005},
pages = {206601}
}
@article{baumeier_density-functional_2010,
title = {Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies},
volume = {12},
issn = {1463-9076},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/c002337j},
doi = {10.1039/c002337j},
number = {36},
urldate = {2011-01-26},
journal = {Physical Chemistry Chemical Physics},
author = {Baumeier, Björn and Kirkpatrick, James and Andrienko, Denis},
year = {2010},
note = {bibtex: baumeier\_density-functional\_2010},
pages = {11103}
}
@book{gamma_design_1995,
edition = {1st ed., Reprint.},
title = {Design {Patterns}. {Elements} of {Reusable} {Object}-{Oriented} {Software}.},
isbn = {0-201-63361-2},
publisher = {Addison-Wesley Longman, Amsterdam},
author = {Gamma, Erich and Helm, Richard and Johnson, Ralph E.},
month = mar,
year = {1995},
note = {bibtex: gamma\_design\_1995}
}
@article{chang_new_2005,
title = {A new formula to calculate {Franck}-{Condon} factors for displaced and distorted harmonic oscillators},
volume = {232},
issn = {0022-2852},
url = {http://www.sciencedirect.com/science/article/B6WK8-4FX109T-1/2/c3c89725bd6be49f5c922dda86172ae5},
doi = {10.1016/j.jms.2005.03.004},
abstract = {A new formula has been derived to calculate Franck-Condon factors for two harmonic oscillators with different equilibrium positions and different vibrational frequencies. The derivation is simple and straightforward, and a new expression for calculating the matrix element textlessvxnv'textgreater has also been derived.},
number = {1},
urldate = {2011-04-28},
journal = {Journal of Molecular Spectroscopy},
author = {Chang, Jia-Lin},
month = jul,
year = {2005},
note = {bibtex: chang\_new\_2005},
keywords = {Franck-Condon factors, Harmonic oscillators},
pages = {102--104}
}
@article{bortz_new_1975,
title = {A new algorithm for {Monte} {Carlo} simulation of {Ising} spin systems},
volume = {17},
issn = {0021-9991},
url = {http://www.sciencedirect.com/science/article/B6WHY-4DDR37H-9W/2/c5e217e509b6a99a10c20c683754ce68},
doi = {10.1016/0021-9991(75)90060-1},
abstract = {We describe a new algorithm for Monte Carlo simulation of Ising spin systems and present results of a study comparing the speed of the new technique to that of a standard technique applied to a square lattice of 6400 spins evolving via single spin flips. We find that at temperatures T textless Tc, the critical temperature, the new technique is faster than the standard technique, being ten times faster at T = 0.588 Tc. We expect that the new technique will be especially valuable in Monte Carlo simulation of the time evolution of binary alloy systems. The new algorithm is essentially a reorganization of the standard algorithm. It accounts for the a priori probability of changing spins before, rather than after, choosing the spin or spins to change.},
number = {1},
urldate = {2011-01-20},
journal = {Journal of Computational Physics},
author = {Bortz, A. B. and Kalos, M. H. and Lebowitz, J. L.},
month = jan,
year = {1975},
note = {bibtex: bortz\_new\_1975},
pages = {10--18}
}
@article{troisi_charge-transport_2006,
title = {Charge-transport regime of crystalline organic semiconductors: {Diffusion} limited by thermal off-diagonal electronic disorder},
volume = {96},
doi = {10.1103/PhysRevLett.96.086601},
abstract = {We propose that the electron transport in crystalline organic semiconductors at room temperature (RT) is neither polaronic nor a combination of thermally activated hopping and polaronic transport, as previously thought. Thermal molecular motions cause large fluctuations in the intermolecular transfer integrals that, in turn, localize the charge carrier. This effect destroys the translational symmetry of the electronic Hamiltonian and makes the band description inadequate for RT organic crystals. We used a one-dimensional semiclassical model to compute the (temperature dependent) charge carrier mobility in the presence of thermal fluctuations of the electronic Hamiltonian. This transport mechanism explains several contrasting experimental observations pointing sometimes to a delocalized "bandlike" transport and sometimes to the existence of strongly localized charge carriers.},
number = {8},
journal = {Phys. Rev. Lett.},
author = {Troisi, A. and Orlandi, G.},
month = mar,
year = {2006},
note = {bibtex: troisi\_charge-transport\_2006},
keywords = {band-structure, mobility, pentacene, transistors},
pages = {--}
}
@article{vukmirovic_charge_2008,
title = {Charge patching method for electronic structure of organic systems},
volume = {128},
issn = {00219606},
url = {http://link.aip.org/link/JCPSA6/v128/i12/p121102/s1&Agg=doi},
doi = {10.1063/1.2901965},
number = {12},
urldate = {2011-01-21},
journal = {The Journal of Chemical Physics},
author = {Vukmirović, Nenad and Wang, Lin-Wang},
year = {2008},
note = {bibtex: vukmirovic\_charge\_2008},
pages = {121102}
}
@article{kirkpatrick_columnar_2008,
title = {Columnar mesophases of hexabenzocoronene derivatives. {II}. {Charge} carrier mobility},
volume = {129},
doi = {10.1063/1.2969764},
abstract = {Combining atomistic molecular dynamic simulations, Marcus-Hush theory description of charge transport rates, and master equation description of charge dynamics, we correlate the temperature-driven change of the mesophase structure with the change of charge carrier mobilities in columnar phases of hexabenzocoronene derivatives. The time dependence of fluctuations in transfer integrals shows that static disorder is predominant in determining charge transport characteristics. Both site energies and transfer integrals are distributed because of disorder in the molecular arrangement. It is shown that the contributions to the site energies from polarization and electrostatic effects are of opposite sign for positive charges. We look at three mesophases of hexabenzocoronene: herringbone, discotic, and columnar disordered. All results are compared to time resolved microwave conductivity data and show excellent agreement with no fitting parameters. (C) 2008 American Institute of Physics.},
number = {9},
journal = {J. Chem. Phys.},
author = {Kirkpatrick, J. and Marcon, V. and Kremer, K. and Nelson, J. and Andrienko, D.},
month = sep,
year = {2008},
note = {bibtex: kirkpatrick\_columnar\_2008},
keywords = {Chemistry, discotic liquid-crystals, dynamics, transport},
pages = {094506}
}
@article{dunlap_charge-dipole_1996,
title = {Charge-{Dipole} {Model} for the {Universal} {Field} {Dependence} of {Mobilities} in {Molecularly} {Doped} {Polymers}},
volume = {77},
issn = {0031-9007},
url = {http://adsabs.harvard.edu/abs/1996PhRvL..77..542D},
doi = {10.1103/PhysRevLett.77.542},
number = {3},
urldate = {2011-01-18},
journal = {Physical Review Letters},
author = {Dunlap, D. and Parris, P. and Kenkre, V.},
month = jul,
year = {1996},
note = {bibtex: dunlap\_charge-dipole\_1996},
pages = {542--545}
}
@article{troisi_charge_2009,
title = {Charge {Transport} in {Semiconductors} with {Multiscale} {Conformational} {Dynamics}},
volume = {102},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.102.116602},
doi = {10.1103/PhysRevLett.102.116602},
abstract = {In partially ordered organic semiconductors, the characteristic times of nuclear motion are comparable to those of charge carrier dynamics. It is impossible to describe charge transport using either static disorder models or temperature averaged electronic Hamiltonians. We build a model Hamiltonian which allows the study of charge transport whenever carrier and nuclear dynamics are not easily separable. Performing nanoseconds long molecular dynamics of a columnar mesophase of a discotic liquid crystal and evaluating electronic couplings, we identify realistic parameters of the Hamiltonian. All modes which are coupled to the electron dynamics can be described in the model Hamiltonian by a limited number of Langevin oscillators. This method can be applied to systems with both slow (nanoseconds) and fast (hundreds of femtoseconds) nuclear motions, i.e., with both dynamic and static disorder.},
number = {11},
urldate = {2011-01-28},
journal = {Physical Review Letters},
author = {Troisi, Alessandro and Cheung, David L. and Andrienko, Denis},
month = mar,
year = {2009},
note = {bibtex: troisi\_charge\_2009},
pages = {116602}
}
@article{vukmirovic_charge_2009,
title = {Charge {Carrier} {Motion} in {Disordered} {Conjugated} {Polymers}: {A} {Multiscale} {Ab} {Initio} {Study}},
volume = {9},
shorttitle = {Charge {Carrier} {Motion} in {Disordered} {Conjugated} {Polymers}},
url = {http://dx.doi.org/10.1021/nl9021539},
doi = {10.1021/nl9021539},
abstract = {We developed an ab initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3-hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.},
number = {12},
urldate = {2011-01-21},
journal = {Nano Letters},
author = {Vukmirović, Nenad and Wang, Lin-Wang},
month = dec,
year = {2009},
note = {bibtex: vukmirovic\_charge\_2009},
pages = {3996--4000}
}
@article{ruhle_versatile_2009,
title = {Versatile {Object}-{Oriented} {Toolkit} for {Coarse}-{Graining} {Applications}},
volume = {5},
url = {http://dx.doi.org/10.1021/ct900369w},
doi = {10.1021/ct900369w},
abstract = {Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. Several coarse-graining techniques have so far been developed, such as iterative Boltzmann inversion, force-matching, and inverse Monte Carlo. However, there is no unified framework that implements these methods and that allows their direct comparison. We present a versatile object-oriented toolkit for coarse-graining applications (VOTCA) that implements these techniques and that provides a flexible modular platform for the further development of coarse-graining techniques. All methods are illustrated and compared by coarse-graining the SPC/E water model, liquid methanol, liquid propane, and a single molecule of hexane.},
number = {12},
urldate = {2011-01-28},
journal = {Journal of Chemical Theory and Computation},
author = {Rühle, Victor and Junghans, Christoph and Lukyanov, Alexander and Kremer, Kurt and Andrienko, Denis},
month = dec,
year = {2009},
note = {bibtex: ruhle\_versatile\_2009},
pages = {3211--3223}
}
@article{seki_electric_2001,
title = {Electric field dependence of charge mobility in energetically disordered materials: {Polaron} aspects},
volume = {65},
shorttitle = {Electric field dependence of charge mobility in energetically disordered materials},
url = {http://link.aps.org/doi/10.1103/PhysRevB.65.014305},
doi = {10.1103/PhysRevB.65.014305},
abstract = {In order to understand the electric-field dependence of charge mobility in molecularly doped organic materials, we consider the one-dimensional migration of carriers between sites with Gaussian energetic disorder. The transition rate of carriers to neighboring sites is assumed to be given by the Marcus rate equation. An exact analytical expression is derived, and is compared to the measured data. A phenomenological Gilltextquoterights relation occurs in the intermediate region of the S-shaped field dependence of the mobility. The recently observed anomalous field dependence of the mobility, which shows that the mobility increases with field strength at low fields, passes through a maximum, and then decreases with increasing field strength, is reproduced. The increase followed by the decrease of the mobility with increasing field strength is interpreted as a result of energetic disorder and the Marcus inverted region.},
number = {1},
urldate = {2010-06-14},
journal = {Physical Review B},
author = {Seki, Kazuhiko and Tachiya, M.},
month = dec,
year = {2001},
note = {bibtex: seki\_electric\_2001},
keywords = {1D, Analytical, for, Marcus, rates},
pages = {014305}
}
@article{nagata_atomistic_2008,
title = {Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum ({Alq}[sub 3]): {Origin} of {Poole}–{Frenkel}–type behavior},
volume = {129},
issn = {00219606},
shorttitle = {Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum ({Alq}[sub 3])},
url = {http://link.aip.org/link/JCPSA6/v129/i3/p034709/s1&Agg=doi},
doi = {10.1063/1.2949506},
number = {3},
urldate = {2011-01-18},
journal = {The Journal of Chemical Physics},
author = {Nagata, Yuki and Lennartz, Christian},
year = {2008},
note = {bibtex: nagata\_atomistic\_2008},
pages = {034709}
}
@article{hutchison_hopping_2005,
title = {Hopping {Transport} in {Conductive} {Heterocyclic} {Oligomers}: {Reorganization} {Energies} and {Substituent} {Effects}},
volume = {127},
shorttitle = {Hopping {Transport} in {Conductive} {Heterocyclic} {Oligomers}},
url = {http://dx.doi.org/10.1021/ja0461421},
doi = {10.1021/ja0461421},
abstract = {Molecular scale charge motion in disordered organic materials at ambient temperature occurs via a hopping-type mechanism with rates dictated both by the charge transfer integral and by the reorganization energy due to geometric relaxation. This contribution presents a systematic theoretical analysis of cation internal reorganization energies for a broad family of organic oligoheterocyclesvariation of reorganization energy with oligomer chain length, heteroatom identity, and a range of heterocycle substituents provides key information on important structural properties governing internal reorganization energies. At room temperature, the range in reorganization energies induced by substituent variations corresponds to a textgreater102-fold variation in intrinsic hole transfer rate, suggesting that changes in reorganization energy dominate variations in charge-transfer rates for many semiconducting/conducting oligomers.},
number = {7},
urldate = {2011-01-18},
journal = {Journal of the American Chemical Society},
author = {Hutchison, Geoffrey R. and Ratner, Mark A. and Marks, Tobin J.},
month = feb,
year = {2005},
note = {bibtex: hutchison\_hopping\_2005},
pages = {2339--2350}
}
@article{bredas_charge-transfer_2004,
title = {Charge-{Transfer} and {Energy}-{Transfer} {Processes} in π-{Conjugated} {Oligomers} and {Polymers}: {A} {Molecular} {Picture}},
volume = {104},
shorttitle = {Charge-{Transfer} and {Energy}-{Transfer} {Processes} in π-{Conjugated} {Oligomers} and {Polymers}},
url = {http://dx.doi.org/10.1021/cr040084k},
doi = {10.1021/cr040084k},
number = {11},
urldate = {2009-09-03},
journal = {Chemical Reviews},
author = {Brédas, Jean-Luc and Beljonne, David and Coropceanu, Veaceslav and Cornil, Jerome},
month = nov,
year = {2004},
note = {bibtex: bredas\_charge-transfer\_2004},
pages = {4971--5004}
}
@article{daggett_molecular_1991,
title = {Molecular dynamics simulations of small peptides: {Dependence} on dielectric model and {pH}},
volume = {31},
issn = {0006-3525},
shorttitle = {Molecular dynamics simulations of small peptides},
url = {http://onlinelibrary.wiley.com/doi/10.1002/bip.360310304/pdf},
doi = {10.1002/bip.360310304},
number = {3},
urldate = {2011-02-21},
journal = {Biopolymers},
author = {Daggett, Valerie and Kollman, Peter A. and Kuntz, Irwin D.},
month = feb,
year = {1991},
note = {bibtex: daggett\_molecular\_1991},
pages = {285--304}
}
@article{novikov_cluster_1995,
title = {Cluster {Structure} in the {Distribution} of the {Electrostatic} {Potential} in a {Lattice} of {Randomly} {Oriented} {Dipoles}},
volume = {99},
url = {http://dx.doi.org/10.1021/j100040a001},
doi = {10.1021/j100040a001},
number = {40},
urldate = {2011-01-31},
journal = {The Journal of Physical Chemistry},
author = {Novikov, Sergey V. and Vannikov, Anatoly V.},
month = oct,
year = {1995},
note = {bibtex: novikov\_cluster\_1995},
pages = {14573--14576}
}
@article{hoffman_reorganization_1996,
title = {Reorganization energies and rate constants for electron reactions in glass-forming media and proteins},
volume = {243},
issn = {0020-1693},
url = {http://www.sciencedirect.com/science/article/B6TG5-3VJRS7G-12/2/b4121fdcda5c41247efefd4b48d852fb},
doi = {10.1016/0020-1693(96)04913-4},
abstract = {textlessptextgreatertextlessbr/textgreaterWe discuss situations occurring in intramolecular electron transfer in glassy solvents and in proteins which themselves undergo glassing transitions. In these circumstances slow solvent relaxation causes the reaction pathway to vary substantially from the equilibrium reaction path, resulting in increased effective barriers and reduced effective outer-sphere reorganization energies compared to the transition-state (equilibrium) result. This effect is modelled simply by introducing a temperature dependent reorganization energy. Through inclusion of these non-equilibrium effects, sharp falloffs of electron transfer rate with decreasing temperature can be modelled with reasonable values of the equilibrium reorganization energy, rather than the inappropriately large values needed otherwise.textless/ptextgreater},
number = {1-2},
urldate = {2011-03-29},
journal = {Inorganica Chimica Acta},
author = {Hoffman, Brian M. and Ratner, Mark A.},
month = feb,
year = {1996},
note = {bibtex: hoffman\_reorganization\_1996},
keywords = {Electron transfer, Glassy solvents, Reorganization energy, Solvent dynamics},
pages = {233--238}
}
@article{coropceanu_charge_2007,
title = {Charge {Transport} in {Organic} {Semiconductors}},
volume = {107},
issn = {0009-2665},
url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=4&SID=N2NbKidI76GjIo1EJAB&page=1&doc=9&colname=WOS},
doi = {10.1021/cr050140x},
number = {4},
urldate = {2010-02-25},
journal = {Chemical Reviews},
author = {Coropceanu, Veaceslav and Cornil, Jérôme and da Silva Filho, Demetrio A. and Olivier, Yoann and Silbey, Robert and Brédas, Jean-Luc},
month = apr,
year = {2007},
note = {bibtex: coropceanu\_charge\_2007},
pages = {926--952}
}
@article{cordes_one-dimensional_2001,
title = {One-dimensional hopping transport in disordered organic solids. {I}. {Analytic} calculations},
volume = {63},
url = {http://link.aps.org/doi/10.1103/PhysRevB.63.094201},
doi = {10.1103/PhysRevB.63.094201},
abstract = {Analytic calculations are carried out for temperature and field dependences of the hopping drift mobility of charge carriers in strongly anisotropic disordered solids where transport can be treated as one dimensional. The solutions obtained are exact for hopping processes with noninteracting carriers and carrier transitions to the nearest sites in a one-dimensional chain. Only such transitions are essential in systems with strongly correlated space-energy distributions of localized states [see K. Kohary et al., following paper, Phys. Rev. B 63, 094202 (2001)]. Comparison is given for results obtained with symmetrical and asymmetrical transition rates. It is shown that mesoscopic effects play an essential role even for rather long chains with hundreds of localization sites. Moreover, not only the magnitude of the drift mobility, but also its temperature dependence is influenced by the chain length. A suggested theoretical description provides a general basis for the treatment of transport processes in one-dimensional disordered organic solids, such as columnar discotic liquid-crystalline glasses.},
number = {9},
urldate = {2010-06-14},
journal = {Physical Review B},
author = {Cordes, H. and Baranovskii, S. D. and Kohary, K. and Thomas, P. and Yamasaki, S. and Hensel, F. and Wendorff, J.-H.},
month = jan,
year = {2001},
note = {bibtex: cordes\_one-dimensional\_2001},
keywords = {1D, Exact, for, Miller-Abrahams, results},
pages = {094201}
}
@article{novikov_essential_1998,
title = {Essential {Role} of {Correlations} in {Governing} {Charge} {Transport} in {Disordered} {Organic} {Materials}},
volume = {81},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.81.4472},
doi = {10.1103/PhysRevLett.81.4472},
abstract = {The transport of photoinjected charges in disordered organic films is often interpreted using a formula based on a Gaussian disorder model (GDM) that neglects spatial correlations due to charge-dipole interactions, even though such correlations have recently been shown to explain the universal electric field dependence observed in these systems. Based on extensive computer simulations of a 3D disorder model that includes such correlations, we present a new formula for analyzing experiments that accurately describes transport in these materials.},
number = {20},
urldate = {2011-01-31},
journal = {Physical Review Letters},
author = {Novikov, S. V. and Dunlap, D. H. and Kenkre, V. M. and Parris, P. E. and Vannikov, A. V.},
month = nov,
year = {1998},
note = {bibtex: novikov\_essential\_1998},
pages = {4472}
}
@article{ruhle_multiscale_2010,
title = {A multiscale description of charge transport in conjugated oligomers},
volume = {132},
issn = {00219606},
url = {http://link.aip.org/link/JCPSA6/v132/i13/p134103/s1&Agg=doi},
doi = {10.1063/1.3352568},
number = {13},
urldate = {2011-01-28},
journal = {The Journal of Chemical Physics},
author = {Rühle, Victor and Kirkpatrick, James and Andrienko, Denis},
year = {2010},
note = {bibtex: ruhle\_multiscale\_2010},
pages = {134103}
}
@article{breneman_determining_1990,
title = {Determining atom-centered monopoles from molecular electrostatic potentials. {The} need for high sampling density in formamide conformational analysis},
volume = {11},
copyright = {Copyright © 1990 John Wiley \& Sons, Inc.},
issn = {1096-987X},
url = {http://onlinelibrary.wiley.com/doi/10.1002/jcc.540110311/abstract},
doi = {10.1002/jcc.540110311},
abstract = {An improved method for computing potential-derived charges is described which is based upon the CHELP program available from QCPE.1 This approach (CHELPG) is shown to be considerably less dependent upon molecular orientation than the original CHELP program. In the second part of this work, the CHELPG point selection algorithm was used to analyze the changes in the potential-derived charges in formamide during rotation about the C?N bond. In order to achieve a level of rotational invariance less than 10\% of the magnitude of the electronic effects studied, an equally-spaced array of points 0.3 ˚A apart was required. Points found to be greater than 2.8 ˚A from any nucleus were eliminated, along with all points contained within the defined VDW distances from each of the atoms. The results are compared to those obtained by using CHELP. Even when large numbers of points (ca. 3000) were sampled using the CHELP selection routine, the results did not indicate a satisfactory level of rotatational invariance. On the basis of these results, the original CHELP program was found to be inadequate for analyzing internal rotations.},
language = {en},
number = {3},
urldate = {2012-12-17},
journal = {Journal of Computational Chemistry},
author = {Breneman, Curt M. and Wiberg, Kenneth B.},
year = {1990},
note = {bibtex: breneman\_determining\_1990},
pages = {361--373}
}
@article{ren_polarizable_2003,
title = {Polarizable {Atomic} {Multipole} {Water} {Model} for {Molecular} {Mechanics} {Simulation}},
volume = {107},
issn = {1520-6106},
url = {http://dx.doi.org/10.1021/jp027815+},
doi = {10.1021/jp027815+},
abstract = {A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadrupole are assigned to each atomic center based on a distributed multipole analysis (DMA) derived from large basis set molecular orbital calculations on the water monomer. Polarization is treated via self-consistent induced atomic dipoles. A modified version of Thole's interaction model is used to damp induction at short range. Repulsion?dispersion (vdW) effects are computed from a buffered 14?7 potential. In a departure from most current water potentials, we find that significant vdW parameters are necessary on hydrogen as well as oxygen. The new potential is fully flexible and has been tested versus a variety of experimental data and quantum calculations for small clusters, liquid water, and ice. Overall, excellent agreement with experimental and high level ab initio results is obtained for numerous properties, including cluster structures and energetics and bulk thermodynamic and structural measures. The parametrization scheme described here is easily extended to other molecular systems, and the resulting water potential should provide a useful explicit solvent model for organic solutes and biopolymer modeling.},
number = {24},
urldate = {2013-01-02},
journal = {The Journal of Physical Chemistry B},
author = {Ren, Pengyu and Ponder, Jay W.},
month = jun,
year = {2003},
note = {bibtex: ren\_polarizable\_2003},
pages = {5933--5947}
}
@article{singh_approach_1984,
title = {An approach to computing electrostatic charges for molecules},
volume = {5},
issn = {0192-8651, 1096-987X},
url = {http://doi.wiley.com/10.1002/jcc.540050204},
doi = {10.1002/jcc.540050204},
number = {2},
urldate = {2013-01-02},
journal = {Journal of Computational Chemistry},
author = {Singh, U. Chandra and Kollman, Peter A.},
month = apr,
year = {1984},
note = {bibtex: singh\_approach\_1984},
pages = {129--145}
}
@book{stone_theory_1997,
address = {Oxford},
title = {The {Theory} of intermolecular forces},
isbn = {0-19-855883-X 978-0-19-855883-5},
language = {English},
publisher = {Clarendon Press},
author = {Stone, A. J},
year = {1997},
note = {bibtex: stone\_theory\_1997}
}
@article{stone_distributed_1985,
title = {Distributed multipole analysis},
volume = {56},
issn = {0026-8976, 1362-3028},
url = {http://www.tandfonline.com/doi/abs/10.1080/00268978500102891},
doi = {10.1080/00268978500102891},
number = {5},
urldate = {2013-03-14},
journal = {Molecular Physics},
author = {Stone, A.J. and Alderton, M.},
month = dec,
year = {1985},
note = {bibtex: stone\_distributed\_1985},
pages = {1047--1064}
}
@article{chirlian_atomic_1987,
title = {Atomic charges derived from electrostatic potentials: {A} detailed study},
volume = {8},
issn = {0192-8651, 1096-987X},
shorttitle = {Atomic charges derived from electrostatic potentials},
url = {http://doi.wiley.com/10.1002/jcc.540080616},
doi = {10.1002/jcc.540080616},
number = {6},
urldate = {2013-03-14},
journal = {Journal of Computational Chemistry},
author = {Chirlian, Lisa Emily and Francl, Michelle Miller},
month = sep,
year = {1987},
note = {bibtex: chirlian\_atomic\_1987},
pages = {894--905}
}
@article{ruhle_microscopic_2011,
title = {Microscopic {Simulations} of {Charge} {Transport} in {Disordered} {Organic} {Semiconductors}},
volume = {7},
issn = {1549-9618},
url = {http://dx.doi.org/10.1021/ct200388s},
doi = {10.1021/ct200388s},
abstract = {Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semiempirical, approximations are employed instead. In this work, we review some of these approaches and introduce a software toolkit which implements them. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error control for the methods and a flexible platform for their development, and eventually allow in silico prescreening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris-(8-hydroxyquinoline)aluminum, a common organic semiconductor. Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semiempirical, approximations are employed instead. In this work, we review some of these approaches and introduce a software toolkit which implements them. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error control for the methods and a flexible platform for their development, and eventually allow in silico prescreening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris-(8-hydroxyquinoline)aluminum, a common organic semiconductor.},
number = {10},
journal = {J. Chem. Theory Comput.},
author = {Rühle, Victor and Lukyanov, Alexander and May, Falk and Schrader, Manuel and Vehoff, Thorsten and Kirkpatrick, James and Baumeier, Björn and Andrienko, Denis},
year = {2011},
note = {bibtex: ruhle\_microscopic\_2011},
pages = {3335--3345}
}
@article{stone_distributed_2005,
title = {Distributed {Multipole} {Analysis}: {Stability} for {Large} {Basis} {Sets}},
volume = {1},
issn = {1549-9618},
shorttitle = {Distributed {Multipole} {Analysis}},
url = {http://dx.doi.org/10.1021/ct050190+},
doi = {10.1021/ct050190+},
abstract = {The distributed multipole analysis procedure, for describing a molecular charge distribution in terms of multipole moments on the individual atoms (or other sites) of the molecule, is not stable with respect to a change of basis set, and indeed, the calculated moments change substantially and unpredictably when the basis set is improved, even though the resulting electrostatic potential changes very little. A revised procedure is proposed, which uses grid-based quadrature for partitioning the contributions to the charge density from diffuse basis functions. The resulting procedure is very stable, and the calculated multipole moments converge rapidly to stable values as the size of the basis is increased. The distributed multipole analysis procedure, for describing a molecular charge distribution in terms of multipole moments on the individual atoms (or other sites) of the molecule, is not stable with respect to a change of basis set, and indeed, the calculated moments change substantially and unpredictably when the basis set is improved, even though the resulting electrostatic potential changes very little. A revised procedure is proposed, which uses grid-based quadrature for partitioning the contributions to the charge density from diffuse basis functions. The resulting procedure is very stable, and the calculated multipole moments converge rapidly to stable values as the size of the basis is increased.},
number = {6},
journal = {J. Chem. Theory Comput.},
author = {Stone, Anthony J.},
year = {2005},
note = {bibtex: stone\_distributed\_2005},
pages = {1128--1132}
}