Energy Level Alignment and Interfacial Electronic Structures at Organic/Metal and Organic/Organic Interfaces, Advanced Materials, vol.11, issue.8, p.605, 1999. ,
DOI : 10.1002/(SICI)1521-4095(199906)11:8<605::AID-ADMA605>3.0.CO;2-Q
Electron Energetics at Surfaces and Interfaces: Concepts and Experiments, Advanced Materials, vol.15, issue.4, p.271, 2003. ,
DOI : 10.1002/adma.200390065
Orientation-dependent ionization energies and interface dipoles in ordered molecular assemblies, Nature Materials, vol.7, issue.4, p.326, 2008. ,
DOI : 10.1016/S0927-0256(03)00104-6
Tuning the Ionization Energy of Organic Semiconductor Films: The Role of Intramolecular Polar Bonds, Journal of the American Chemical Society, vol.130, issue.39, p.12870, 2008. ,
DOI : 10.1021/ja804793a
Molecular Orientation-Dependent Ionization Potential of Organic Thin Films, Chemistry of Materials, vol.20, issue.22, p.7017, 2008. ,
DOI : 10.1021/cm8016352
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, Physical Review, vol.121, issue.3A, p.796, 1965. ,
DOI : 10.1103/PhysRev.121.950
Electronic excitations: density-functional versus many-body Green???s-function approaches, Reviews of Modern Physics, vol.41, issue.118, p.601, 2002. ,
DOI : 10.1002/pssb.19700410103
URL : https://digital.csic.es/bitstream/10261/98472/1/Electronic%20excitations.pdf
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, Physical Review B, vol.1, issue.8, p.5390, 1986. ,
DOI : 10.1103/PhysRevB.1.910
Self-energy operators and exchange-correlation potentials in semiconductors, Physical Review B, vol.25, issue.17, p.10159, 1988. ,
DOI : 10.1103/PhysRevB.25.6310
calculation of the electronic and optical properties of solid pentacene, Physical Review B, vol.241, issue.11, p.115212, 2003. ,
DOI : 10.1016/0009-2614(95)00603-2
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles, Physical Review B, vol.217, issue.12, p.125307, 2012. ,
DOI : 10.1016/S0009-2614(99)01051-9
Structural and excited-state properties of oligoacene crystals from first principles, Physical Review B, vol.93, issue.11, p.115206, 2016. ,
DOI : 10.1021/jz501693g
Effect of crystal packing on the excitonic properties of rubrene polymorphs, CrystEngComm, vol.72, issue.38, p.7353, 2016. ,
DOI : 10.1107/S2052520616009227
The role of polymorphism in organic thin films: oligoacenes investigated from first principles, New Journal of Physics, vol.11, issue.12, p.125010, 2009. ,
DOI : 10.1088/1367-2630/11/12/125010
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene, The Journal of Physical Chemistry Letters, vol.4, issue.13, p.2197, 2013. ,
DOI : 10.1021/jz401069f
Exciton dispersion in molecular solids, Journal of Physics: Condensed Matter, vol.27, issue.11, p.113204, 2015. ,
DOI : 10.1088/0953-8984/27/11/113204
Optical properties of acene molecules and pentacene crystal from the many-body Green's function method, Physical Chemistry Chemical Physics, vol.315, issue.44, p.30777, 2016. ,
DOI : 10.1016/S0040-6090(97)00797-9
calculation of ionization potential and electron affinity in solid-state organic semiconductors, Physical Review B, vol.217, issue.3, p.35131, 2016. ,
DOI : 10.1021/cm1021257
calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications, Physical Review B, vol.112, issue.11, p.115103, 2011. ,
DOI : 10.1103/PhysRevB.72.245425
URL : https://hal.archives-ouvertes.fr/hal-00626224
Frenkel and Charge-Transfer Excitations in Donor???acceptor Complexes from Many-Body Green???s Functions Theory, Journal of Chemical Theory and Computation, vol.8, issue.8, p.2790, 2012. ,
DOI : 10.1021/ct300311x
-Method for Quantum Chemistry Applications: Theory and Implementation, Journal of Chemical Theory and Computation, vol.9, issue.1, p.232, 2013. ,
DOI : 10.1021/ct300648t
Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials, Journal of Chemical Theory and Computation, vol.11, issue.11, p.5152, 2015. ,
DOI : 10.1021/acs.jctc.5b00394
Neutral and charged excitations in carbon fullerenes from first-principles many-body theories, The Journal of Chemical Physics, vol.129, issue.8, p.84311, 2008. ,
DOI : 10.1103/PhysRevLett.99.179902
electronic and optical spectra of free-base porphyrins: The role of electronic correlation, The Journal of Chemical Physics, vol.40, issue.8, p.84102, 2009. ,
DOI : 10.1103/PhysRevB.79.201104
Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening, Physical Review B, vol.80, issue.24, p.241405, 2009. ,
DOI : 10.1039/b902615k
approximation for molecules, The Journal of Chemical Physics, vol.135, issue.7, p.74105, 2011. ,
DOI : 10.1103/PhysRevB.65.165401
URL : https://hal.archives-ouvertes.fr/hal-00557154
methods for azabenzenes, Physical Review B, vol.86, issue.24, p.245127, 2012. ,
DOI : 10.1103/PhysRevLett.107.186404
URL : http://arxiv.org/pdf/1211.0416
implementations, Physical Review B, vol.91, issue.12, p.125120, 2015. ,
DOI : 10.1137/0712047
calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods, Physical Review B, vol.87, issue.15, p.155148, 2013. ,
DOI : 10.1137/1.9780898718003
for Molecular Systems, Journal of Chemical Theory and Computation, vol.11, issue.12, p.5665, 2015. ,
DOI : 10.1021/acs.jctc.5b00453
Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes, Journal of Chemical Theory and Computation, vol.12, issue.6, p.2834, 2017. ,
DOI : 10.1021/acs.jctc.6b00163
calculations for DNA and RNA nucleobases, Physical Review B, vol.83, issue.11, p.115123, 2011. ,
DOI : 10.1103/PhysRevLett.77.3865
URL : https://hal.archives-ouvertes.fr/hal-00626223
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods, Molecular Physics, vol.113, issue.13-14, p.1952, 2015. ,
DOI : 10.1007/s00214-007-0250-5
for Molecules, Journal of Chemical Theory and Computation, vol.12, issue.6, p.2528, 2016. ,
DOI : 10.1021/acs.jctc.5b01238
Methods, Journal of Chemical Theory and Computation, vol.12, issue.2, p.615, 2016. ,
DOI : 10.1021/acs.jctc.5b00871
URL : https://hal.archives-ouvertes.fr/in2p3-00122656
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study, Physical Review Letters, vol.109, issue.16, p.167801, 2012. ,
DOI : 10.1021/ct300311x
URL : https://hal.archives-ouvertes.fr/hal-00835050
First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy, Advanced Functional Materials, vol.50, issue.13, p.1972, 2015. ,
DOI : 10.1002/polb.23139
URL : https://hal.archives-ouvertes.fr/hal-01616549
Correlated electron-hole mechanism for molecular doping in organic semiconductors, Physical Review Materials, vol.1, issue.2, p.25602, 2017. ,
DOI : 10.1002/pssb.201046429
URL : https://hal.archives-ouvertes.fr/hal-01625561
Approach, Physical Review Letters, vol.31, issue.7, p.76402, 2014. ,
DOI : 10.1103/PhysRevLett.107.186404
Large Scale GW Calculations, Journal of Chemical Theory and Computation, vol.11, issue.6, p.2680, 2015. ,
DOI : 10.1021/ct500958p
URL : http://doi.org/10.1021/ct500958p
Electronic Excitations in Push???Pull Oligomers and Their Complexes with Fullerene from Many-Body Green???s Functions Theory with Polarizable Embedding, Journal of Chemical Theory and Computation, vol.10, issue.8, p.3104, 2014. ,
DOI : 10.1021/ct500479f
formalism with the polarizable continuum model: A state-specific non-equilibrium approach, The Journal of Chemical Physics, vol.120, issue.16, p.164106, 2016. ,
DOI : 10.1021/ct500618w
URL : https://hal.archives-ouvertes.fr/hal-01633579
Charge redistribution and polarization energy of organic molecular crystals, Physical Review B, vol.278, issue.19, p.195124, 2001. ,
DOI : 10.1016/S0009-2614(97)01004-X
Charge redistribution and electronic polarization in organic molecular crystals, Chemical Physics Letters, vol.342, issue.5-6, p.652, 2001. ,
DOI : 10.1016/S0009-2614(01)00661-3
Polarization energy of a localized charge in a molecular crystal. II. Charge-quadrupole energy, Chemical Physics, vol.59, issue.1-2, p.41, 1981. ,
DOI : 10.1016/0301-0104(81)80083-3
Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA, Chemical Physics Letters, vol.360, issue.1-2, p.47, 2002. ,
DOI : 10.1016/S0009-2614(02)00774-1
Ionization in organic thin films: Electrostatic potential, electronic polarization, and dopants in pentacene films, Physical Review B, vol.84, issue.16, p.165405, 2011. ,
DOI : 10.1016/j.progsurf.2009.03.002
Impact of mesoscale order on open-circuit voltage in organic solar cells, Nature Materials, vol.352, issue.4, p.434, 2015. ,
DOI : 10.1143/JJAP.47.1234
Band structure engineering in organic semiconductors, Science, vol.23, issue.2, p.1446, 2016. ,
DOI : 10.1021/cm201798x
Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids, The Journal of Physical Chemistry Letters, vol.7, issue.14, p.2814, 2016. ,
DOI : 10.1021/acs.jpclett.6b01302
URL : https://hal.archives-ouvertes.fr/hal-01633561
Complete description of ionization energy and electron affinity in organic solids: Determining contributions from electronic polarization, energy band dispersion, and molecular orientation, Physical Review B, vol.92, issue.7, p.75145, 2015. ,
DOI : 10.1021/jp4032089
Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution, Journal of Chemical Theory and Computation, vol.5, issue.7, p.1822, 2009. ,
DOI : 10.1021/ct800528e
Getting excited: challenges in quantum-classical studies of excitons in polymeric systems, Physical Chemistry Chemical Physics, vol.66, issue.44, p.30297, 2016. ,
DOI : 10.1140/epjst/e2016-60144-5
Theoretical description of protein field effects on electronic excitations of biological chromophores, Journal of Physics: Condensed Matter, vol.29, issue.1, p.13002, 2017. ,
DOI : 10.1088/0953-8984/29/1/013002
Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization:?? Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic and Nonaromatic Species, Journal of the American Chemical Society, vol.119, issue.17, p.4021, 1997. ,
DOI : 10.1021/ja9635342
An Accurate Calculation of Electronic Contribution to Static Permittivity Tensor for Organic Molecular Crystals on the Basis of the Charge Response Kernel Theory, The Journal of Physical Chemistry A, vol.113, issue.32, p.9207, 2009. ,
DOI : 10.1021/jp903420w
Atomic charges derived from semiempirical methods, Journal of Computational Chemistry, vol.2, issue.4, p.431, 1990. ,
DOI : 10.1002/jcc.540110404
Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment, Journal of Chemical Theory and Computation, vol.12, issue.9, p.4516, 2016. ,
DOI : 10.1021/acs.jctc.6b00599
Theory of Many-Particle Systems. I, Physical Review, vol.106, issue.6, p.1342, 1959. ,
DOI : 10.1103/PhysRev.106.364
Dynamical aspects of correlation corrections in a covalent crystal, Physical Review B, vol.10, issue.4, p.2867, 1982. ,
DOI : 10.1007/3-540-09202-1
method, Reports on Progress in Physics, vol.61, issue.3, p.237, 1998. ,
DOI : 10.1088/0034-4885/61/3/002
demonstrated for molecules, Physical Review B, vol.86, issue.4, p.41110, 2012. ,
DOI : 10.1016/S0040-4020(01)93447-7
Approximation for Molecules, Journal of Chemical Theory and Computation, vol.9, issue.1, p.324, 2013. ,
DOI : 10.1021/ct300835h
Kramers-Kronig-consistent optical functions of anisotropic crystals: generalized spectroscopic ellipsometry on pentacene, Optics Express, vol.16, issue.24, p.19770, 2008. ,
DOI : 10.1364/OE.16.019770
Effect of self-consistency on quasiparticles in solids, Physical Review B, vol.11, issue.4, p.45102, 2006. ,
DOI : 10.1103/PhysRevLett.51.1884
URL : https://hal.archives-ouvertes.fr/hal-00104507
approach, Physical Review B, vol.84, issue.15, p.155104, 2011. ,
DOI : 10.1103/PhysRevB.79.205106
URL : https://hal.archives-ouvertes.fr/hal-00983387
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach, Applied Physics Letters, vol.99, issue.17, p.171909, 2011. ,
DOI : 10.1088/0953-8984/21/39/395502
URL : https://hal.archives-ouvertes.fr/hal-00626221
Benchmarking the Bethe???Salpeter Formalism on a Standard Organic Molecular Set, Journal of Chemical Theory and Computation, vol.11, issue.7, p.3290, 2015. ,
DOI : 10.1021/acs.jctc.5b00304
URL : https://hal.archives-ouvertes.fr/hal-01611291
formalisms for 80 Real-Life Compounds, Journal of Chemical Theory and Computation, vol.11, issue.11, p.5340, 2015. ,
DOI : 10.1021/acs.jctc.5b00619
URL : https://hal.archives-ouvertes.fr/hal-01611292
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, The Journal of Chemical Physics, vol.17, issue.2, p.1007, 1989. ,
DOI : 10.1063/1.452534
Accurate Coulomb-fitting basis sets for H to Rn, Physical Chemistry Chemical Physics, vol.33, issue.9, p.1057, 2006. ,
DOI : 10.1007/s002140050244
An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene, Journal of the American Chemical Society, vol.102, issue.2, p.589, 1980. ,
DOI : 10.1021/ja00522a025
Enhanced Physical Properties in a Pentacene Polymorph, Angewandte Chemie International Edition, vol.113, issue.43, p.1732, 2001. ,
DOI : 10.1021/ja00009a051
Perfluoropentacene:?? High-Performance p???n Junctions and Complementary Circuits with Pentacene, Journal of the American Chemical Society, vol.126, issue.26, p.8138, 2004. ,
DOI : 10.1021/ja0476258
Experimental Reorganization Energies of Pentacene and Perfluoropentacene: Effects of Perfluorination, The Journal of Physical Chemistry C, vol.117, issue.43, p.22428, 2013. ,
DOI : 10.1021/jp4032089
Effect of perfluorination on the charge-transport properties of organic semiconductors: density functional theory study of perfluorinated pentacene and sexithiophene, Chemical Physics Letters, vol.401, issue.4-6, p.539, 2005. ,
DOI : 10.1016/j.cplett.2004.11.125
Impact of Perfluorination on the Charge-Transport Parameters of Oligoacene Crystals, Journal of the American Chemical Society, vol.131, issue.4, p.1502, 2009. ,
DOI : 10.1021/ja807528w
Electronic Polarization Effects upon Charge Injection in Oligoacene Molecular Crystals: Description via a Polarizable Force Field, The Journal of Physical Chemistry C, vol.117, issue.27, p.13853, 2013. ,
DOI : 10.1021/jp402991z
Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol.90, issue.7, p.20130271, 2014. ,
DOI : 10.1103/PhysRevLett.90.076401
Electronic polarization in pentacene crystals and thin films, Physical Review B, vol.67, issue.8, p.85301, 2003. ,
DOI : 10.1103/PhysRevB.67.115212
Gap renormalization of molecular crystals from density-functional theory, Physical Review B, vol.77, issue.8, p.81204, 2013. ,
DOI : 10.1021/ja401904d
Determination of the Crystal Structure of Substrate-Induced Pentacene Polymorphs in Fiber Structured Thin Films, Journal of the American Chemical Society, vol.129, issue.34, p.10316, 2007. ,
DOI : 10.1021/ja0730516
Hole- and Electron-Vibrational Couplings in Oligoacene Crystals: Intramolecular Contributions, Physical Review Letters, vol.54, issue.27, p.275503, 2002. ,
DOI : 10.1063/1.1445102
Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria, Journal of the American Chemical Society, vol.115, issue.17, p.7818, 1993. ,
DOI : 10.1021/ja00070a030
Electronic Structures of the Highest Occupied Molecular Orbital Bands of a Pentacene Ultrathin Film, Physical Review Letters, vol.98, issue.24, p.247601, 2007. ,
DOI : 10.1088/0370-1328/74/5/420
Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory, Physical Review Letters, vol.108, issue.25, p.256401, 2012. ,
DOI : 10.1007/978-1-4613-1469-1
URL : https://hal.archives-ouvertes.fr/hal-00757763
Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors, Journal of the American Chemical Society, vol.128, issue.30, p.9882, 2006. ,
DOI : 10.1021/ja061827h
Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion, The Journal of Physical Chemistry Letters, vol.3, issue.22, p.3325, 2012. ,
DOI : 10.1021/jz301575u