EXTended Model of Organic Semiconductors

Deliverables

Link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners 09/18 Erice, Italy EXTMOS Summer School

EMMC workshops and training events

Online documentation and tutorial course 2

link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners

Online documentation and tutorial course

EU-US Workshop

i Project public website ii Press release with video on EXTMOS technology

Linked to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and (ii) users with a stake in societal and environmental impacts. Full description in part b

Data repository with public access

Link to T4 Communicate with, receive feedback from and engage in dialogue with (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users all partners Set up data repository with public access with preliminary collection of data needed by and output from EXTMOS package and validation measurements.

EXTMOS Modelling Data Form

EXTMOS Modelling Data form, MODA

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Publications

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Author(s): Ivan Duchemin, Denis Jacquemin, Xavier Blase
Published in: The Journal of Chemical Physics, Issue 144/16, 2016, Page(s) 164106, ISSN 0021-9606
DOI: 10.1063/1.4946778

Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids

Author(s): Jing Li, Gabriele D’Avino, Ivan Duchemin, David Beljonne, Xavier Blase
Published in: The Journal of Physical Chemistry Letters, Issue 7/14, 2016, Page(s) 2814-2820, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.6b01302

Challenges in large scale quantum mechanical calculations

Author(s): Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Published in: Wiley Interdisciplinary Reviews: Computational Molecular Science, Issue 7/1, 2017, Page(s) e1290, ISSN 1759-0876
DOI: 10.1002/wcms.1290

Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors

Author(s): Sai Manoj Gali, Claudio Quarti, Yoann Olivier, Jérôme Cornil, Lionel Truflandier, Frédéric Castet, Luca Muccioli, David Beljonne
Published in: Journal of Materials Chemistry C, Issue 7/15, 2019, Page(s) 4382-4391, ISSN 2050-7534
DOI: 10.1039/c8tc06385k

Charge Transport by Superexchange in Molecular Host-Guest Systems

Author(s): Franz Symalla, Pascal Friederich, Andrea Massé, Velimir Meded, Reinder Coehoorn, Peter Bobbert, Wolfgang Wenzel
Published in: Physical Review Letters, Issue 117/27, 2016, Page(s) 276803, ISSN 0031-9007
DOI: 10.1103/physrevlett.117.276803

Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

Author(s): Anton Pershin, David Hall, Vincent Lemaur, Juan-Carlos Sancho-Garcia, Luca Muccioli, Eli Zysman-Colman, David Beljonne, Yoann Olivier
Published in: Nature Communications, Issue 10/1, 2019, Page(s) 597, ISSN 2041-1723
DOI: 10.1038/s41467-019-08495-5

Hole-transport comparison between solution-processed and vacuum-deposited organic semiconductors

Author(s): Deepthi K. Mangalore, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer
Published in: APL Materials, Issue 7/1, 2019, Page(s) 011105, ISSN 2166-532X
DOI: 10.1063/1.5058686

From idealised to predictive models of liquid crystals

Author(s): Claudio Zannoni
Published in: Liquid Crystals, Issue 45/13-15, 2018, Page(s) 1880-1893, ISSN 0267-8292
DOI: 10.1080/02678292.2018.1512170

Host dependence of the electron affinity of molecular dopants

Author(s): Jing Li, Ivan Duchemin, Otello Maria Roscioni, Pascal Friederich, Marie Anderson, Enrico Da Como, Gabriele Kociok-Köhn, Wolfgang Wenzel, Claudio Zannoni, David Beljonne, Xavier Blase, Gabriele D'Avino
Published in: Materials Horizons, Issue 6/1, 2019, Page(s) 107-114, ISSN 2051-6347
DOI: 10.1039/c8mh00921j

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

Author(s): Denis Jacquemin, Ivan Duchemin, Xavier Blase
Published in: The Journal of Physical Chemistry Letters, Issue 8/7, 2017, Page(s) 1524-1529, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.7b00381

Full quantum treatment of charge dynamics in amorphous molecular semiconductors

Author(s): Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert
Published in: Physical Review B, Issue 97/7, 2018, Page(s) 075203, ISSN 2469-9950
DOI: 10.1103/physrevb.97.075203

Author(s): Jing Li, Gabriele D'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase
Published in: Physical Review Materials, Issue 1/2, 2017, Page(s) 025602, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.1.025602

Ab initio modeling of steady-state and time-dependent charge transport in hole-only α -NPD devices

Author(s): Feilong Liu, Andrea Massé, Pascal Friederich, Franz Symalla, Robert Nitsche, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert
Published in: Applied Physics Letters, Issue 109/24, 2016, Page(s) 243301, ISSN 0003-6951
DOI: 10.1063/1.4971969

Helium Atom Excitations by the G W and Bethe-Salpeter Many-Body Formalism

Author(s): Jing Li, Markus Holzmann, Ivan Duchemin, Xavier Blase, Valerio Olevano
Published in: Physical Review Letters, Issue 118/16, 2017, ISSN 0031-9007
DOI: 10.1103/PhysRevLett.118.163001

Donor–acceptor stacking arrangements in bulk and thin-film high-mobility conjugated polymers characterized using molecular modelling and MAS and surface-enhanced solid-state NMR spectroscopy

Author(s): Sachin R. Chaudhari, John M. Griffin, Katharina Broch, Anne Lesage, Vincent Lemaur, Dmytro Dudenko, Yoann Olivier, Henning Sirringhaus, Lyndon Emsley, Clare P. Grey
Published in: Chemical Science, Issue 8/4, 2017, Page(s) 3126-3136, ISSN 2041-6520
DOI: 10.1039/c7sc00053g

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

Author(s): Gabriele D’Avino, Luca Muccioli, Frédéric Castet, Carl Poelking, Denis Andrienko, Zoltán G Soos, Jérôme Cornil, David Beljonne
Published in: Journal of Physics: Condensed Matter, Issue 28/43, 2016, Page(s) 433002, ISSN 0953-8984
DOI: 10.1088/0953-8984/28/43/433002

Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals

Author(s): Ivan Duchemin, Jing Li, Xavier Blase
Published in: Journal of Chemical Theory and Computation, Issue 13/3, 2017, Page(s) 1199-1208, ISSN 1549-9618
DOI: 10.1021/acs.jctc.6b01215

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Author(s): G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, S. Goedecker
Published in: The Journal of Chemical Physics, Issue 144/1, 2016, Page(s) 014103, ISSN 0021-9606
DOI: 10.1063/1.4939125

Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory

Author(s): Jing Li, Gabriele D'Avino, Ivan Duchemin, David Beljonne, Xavier Blase
Published in: Physical Review B, Issue 97/3, 2018, Page(s) 035108, ISSN 2469-9950
DOI: 10.1103/PhysRevB.97.035108

Universal strategy for Ohmic hole injection into organic semiconductors with high ionization energies

Author(s): Naresh B. Kotadiya, Hao Lu, Anirban Mondal, Yutaka Ie, Denis Andrienko, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer
Published in: Nature Materials, Issue 17/4, 2018, Page(s) 329-334, ISSN 1476-1122
DOI: 10.1038/s41563-018-0022-8

The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features

Author(s): Ivan Duchemin, Ciro A. Guido, Denis Jacquemin, Xavier Blase
Published in: Chemical Science, Issue 9/19, 2018, Page(s) 4430-4443, ISSN 2041-6520
DOI: 10.1039/C8SC00529J

Electronic Structure and Charge Transport in Nanostripped Graphene

Author(s): J. X. Lian, A. Lherbier, L. J. Wang, J.-C. Charlier, D. Beljonne, Y. Olivier
Published in: The Journal of Physical Chemistry C, Issue 120/36, 2016, Page(s) 20024-20032, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b06265

Microscopic origins of charge transport in triphenylene systems

Author(s): Ian R. Thompson, Mary K. Coe, Alison B. Walker, Matteo Ricci, Otello M. Roscioni, Claudio Zannoni
Published in: Physical Review Materials, Issue 2/6, 2018, Page(s) 064601, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.2.064601

Temperature-induced valence instability in the charge-transfer crystal TMB-TCNQ

Author(s): Nicola Castagnetti, Gabriele Kociok-Köhn, Enrico Da Como, Alberto Girlando
Published in: Physical Review B, Issue 95/2, 2017, Page(s) 024101, ISSN 2469-9950
DOI: 10.1103/PhysRevB.95.024101

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Author(s): Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
Published in: Journal of Chemical Theory and Computation, Issue 13/9, 2017, Page(s) 4079-4088, ISSN 1549-9618
DOI: 10.1021/acs.jctc.7b00291

Effect of Coulomb correlation on charge transport in disordered organic semiconductors

Author(s): Feilong Liu, Harm van Eersel, Bojian Xu, Janine G. E. Wilbers, Michel P. de Jong, Wilfred G. van der Wiel, Peter A. Bobbert, Reinder Coehoorn
Published in: Physical Review B, Issue 96/20, 2017, ISSN 2469-9950
DOI: 10.1103/physrevb.96.205203

Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence

Author(s): Y. Olivier, B. Yurash, L. Muccioli, G. D’Avino, O. Mikhnenko, J. C. Sancho-García, C. Adachi, T.-Q. Nguyen, D. Beljonne
Published in: Physical Review Materials, Issue 1/7, 2017, Page(s) 075602, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.1.075602

On the importance of detailed structure in molecular electronics (and why microscopic models cannot see the wood for trees)

Author(s): Ian R Thompson, Mary K Coe, Alison B Walker, Matteo Ricci, Otello M Roscioni, Claudio Zannoni
Published in: Liquid Crystals, Issue 45/13-15, 2018, Page(s) 2086-2096, ISSN 0267-8292
DOI: 10.1080/02678292.2018.1512666

Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

Author(s): Sai Manoj Gali, Gabriele D’Avino, Philippe Aurel, Guangchao Han, Yuanping Yi, Theodoros A. Papadopoulos, Veaceslav Coropceanu, Jean-Luc Brédas, Georges Hadziioannou, Claudio Zannoni, Luca Muccioli
Published in: The Journal of Chemical Physics, Issue 147/13, 2017, Page(s) 134904, ISSN 0021-9606
DOI: 10.1063/1.4996969

N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

Author(s): Christina Graham, Mónica Moral, Luca Muccioli, Yoann Olivier, Ángel J. Pérez-Jiménez, Juan-Carlos Sancho-García
Published in: International Journal of Quantum Chemistry, Issue 118/12, 2018, Page(s) e25562, ISSN 0020-7608
DOI: 10.1002/qua.25562

Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Author(s): Y. Olivier, J.-C. Sancho-Garcia, L. Muccioli, G. D’Avino, D. Beljonne
Published in: The Journal of Physical Chemistry Letters, Issue 9/20, 2018, Page(s) 6149-6163, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.8b02327

Electron and hole transport in the organic small molecule α-NPD

Author(s): R. Rohloff, N. B. Kotadiya, N. I. Crăciun, P. W. M. Blom, G. A. H. Wetzelaer
Published in: Applied Physics Letters, Issue 110/7, 2017, Page(s) 073301, ISSN 0003-6951
DOI: 10.1063/1.4976205

Displacement of polarons by vibrational modes in doped conjugated polymers

Author(s): M. Anderson, C. Ramanan, C. Fontanesi, A. Frick, S. Surana, D. Cheyns, M. Furno, T. Keller, S. Allard, U. Scherf, D. Beljonne, G. D’Avino, E. von Hauff, E. Da Como
Published in: Physical Review Materials, Issue 1/5, 2017, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.1.055604

Measurements of Ambipolar Seebeck Coefficients in High-Mobility Diketopyrrolopyrrole Donor-Acceptor Copolymers

Author(s): Katharina Broch, Deepak Venkateshvaran, Vincent Lemaur, Yoann Olivier, David Beljonne, Mateusz Zelazny, Iyad Nasrallah, David J. Harkin, Martin Statz, Riccardo Di Pietro, Auke Jisk Kronemeijer, Henning Sirringhaus
Published in: Advanced Electronic Materials, Issue 3/11, 2017, Page(s) 1700225, ISSN 2199-160X
DOI: 10.1002/aelm.201700225

Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study

Author(s): Andrea Massé, Pascal Friederich, Franz Symalla, Feilong Liu, Velimir Meded, Reinder Coehoorn, Wolfgang Wenzel, Peter A. Bobbert
Published in: Physical Review B, Issue 95/11, 2017, ISSN 2469-9950
DOI: 10.1103/PhysRevB.95.115204

Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility

Author(s): Pascal Friederich, Verónica Gómez, Christian Sprau, Velimir Meded, Timo Strunk, Michael Jenne, Andrea Magri, Franz Symalla, Alexander Colsmann, Mario Ruben, Wolfgang Wenzel
Published in: Advanced Materials, Issue 29/43, 2017, Page(s) 1703505, ISSN 0935-9648
DOI: 10.1002/adma.201703505

Molecular Origin of the Anisotropic Dye Orientation in Emissive Layers of Organic Light Emitting Diodes

Author(s): Pascal Friederich, Reinder Coehoorn, Wolfgang Wenzel
Published in: Chemistry of Materials, Issue 29/21, 2017, Page(s) 9528-9535, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.7b03742

Short contacts between chains enhancing luminescence quantum yields and carrier mobilities in conjugated copolymers

Author(s): Tudor H. Thomas, David J. Harkin, Alexander J. Gillett, Vincent Lemaur, Mark Nikolka, Aditya Sadhanala, Johannes M. Richter, John Armitage, Hu Chen, Iain McCulloch, S. Matthew Menke, Yoann Olivier, David Beljonne, Henning Sirringhaus
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-10277-y

Toward Design of Novel Materials for Organic Electronics

Author(s): Pascal Friederich, Artem Fediai, Simon Kaiser, Manuel Konrad, Nicole Jung, Wolfgang Wenzel
Published in: Advanced Materials, Issue 31/26, 2019, Page(s) 1808256, ISSN 0935-9648
DOI: 10.1002/adma.201808256

Rigorous Characterization and Predictive Modeling of Hole Transport in Amorphous Organic Semiconductors

Author(s): Naresh B. Kotadiya, Anirban Mondal, Shiyun Xiong, Paul W. M. Blom, Denis Andrienko, Gert‐Jan A. H. Wetzelaer
Published in: Advanced Electronic Materials, Issue 4/12, 2018, Page(s) 1800366, ISSN 2199-160X
DOI: 10.1002/aelm.201800366

Investigation of the High Electron Affinity Molecular Dopant F6-TCNNQ for Hole-Transport Materials

Author(s): Fengyu Zhang, Antoine Kahn
Published in: Advanced Functional Materials, Issue 28/1, 2018, Page(s) 1703780, ISSN 1616-301X
DOI: 10.1002/adfm.201703780

Simulating morphologies of organic semiconductors by exploiting low-frequency vibrational modes

Author(s): Alexander R. Smith, Ian R. Thompson, Alison B. Walker
Published in: The Journal of Chemical Physics, Issue 150/16, 2019, Page(s) 164115, ISSN 0021-9606
DOI: 10.1063/1.5088895

Carbene–Metal–Amide Bond Deformation, Rather Than Ligand Rotation, Drives Delayed Fluorescence

Author(s): Elliot J. Taffet, Yoann Olivier, Frankie Lam, David Beljonne, Gregory D. Scholes
Published in: The Journal of Physical Chemistry Letters, Issue 9/7, 2018, Page(s) 1620-1626, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.8b00503

Resilience to Conformational Fluctuations Controls Energetic Disorder in Conjugated Polymer Materials: Insights from Atomistic Simulations

Author(s): Vincent Lemaur, Jérôme Cornil, Roberto Lazzaroni, Henning Sirringhaus, David Beljonne, Yoann Olivier
Published in: Chemistry of Materials, Issue 31/17, 2018, Page(s) 6889-6899, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.9b01286

Disorder compensation controls doping efficiency in organic semiconductors

Author(s): Artem Fediai, Franz Symalla, Pascal Friederich, Wolfgang Wenzel
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-12526-6

26-4: Computer-Aided Optimization of Multilayer OLED Devices

Author(s): Franz Symalla, Pascal Friederich, Simon Kaiser, Timo Strunk, Tobias Neumann, Wolfgang Wenzel
Published in: SID Symposium Digest of Technical Papers, Issue 49/1, 2018, Page(s) 340-342, ISSN 0097-966X
DOI: 10.1002/sdtp.12556

Photoluminescence Quenching Probes Spin Conversion and Exciton Dynamics in Thermally Activated Delayed Fluorescence Materials

Author(s): Brett Yurash, Hajime Nakanotani, Yoann Olivier, David Beljonne, Chihaya Adachi, Thuc‐Quyen Nguyen
Published in: Advanced Materials, Issue 31/21, 2019, Page(s) 1804490, ISSN 0935-9648
DOI: 10.1002/adma.201804490

Vibrationally Assisted Intersystem Crossing in Benchmark Thermally Activated Delayed Fluorescence Molecules

Author(s): Emrys W. Evans, Yoann Olivier, Yuttapoom Puttisong, William K. Myers, Timothy J. H. Hele, S. Matthew Menke, Tudor H. Thomas, Dan Credgington, David Beljonne, Richard H. Friend, Neil C. Greenham
Published in: The Journal of Physical Chemistry Letters, Issue 9/14, 2018, Page(s) 4053-4058, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.8b01556

Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles

Author(s): Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert
Published in: Physical Review B, Issue 99/20, 2019, ISSN 2469-9950
DOI: 10.1103/PhysRevB.99.205201

Efficient and stable single-layer organic light-emitting diodes based on thermally activated delayed fluorescence

Author(s): Naresh B. Kotadiya, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer
Published in: Nature Photonics, 2019, ISSN 1749-4885
DOI: 10.1038/s41566-019-0488-1

Built-In Potentials Induced by Molecular Order in Amorphous Organic Thin Films

Author(s): Pascal Friederich, Vadim Rodin, Florian von Wrochem, Wolfgang Wenzel
Published in: ACS Applied Materials & Interfaces, Issue 10/2, 2018, Page(s) 1881-1887, ISSN 1944-8244
DOI: 10.1021/acsami.7b11762

Trap-Free Space-Charge-Limited Hole Transport in a Fullerene Derivative

Author(s): N.B. Kotadiya, P.W.M. Blom, G.A.H. Wetzelaer
Published in: Physical Review Applied, Issue 11/2, 2019, ISSN 2331-7019
DOI: 10.1103/physrevapplied.11.024069

Multiple Charge Transfer States in Donor–Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets

Author(s): Saeed-Uz-Zaman Khan, Giacomo Londi, Xiao Liu, Michael A. Fusella, Gabriele D’Avino, Luca Muccioli, Alyssa N. Brigeman, Bjoern Niesen, Terry Chien-Jen Yang, Yoann Olivier, Jordan T. Dull, Noel C. Giebink, David Beljonne, Barry P. Rand
Published in: Chemistry of Materials, Issue 31/17, 2018, Page(s) 6808-6817, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.9b01279

19‐4: Boosting OLED Performance with Ab‐initio Modeling of Roll‐off and Quenching Processes

Author(s): Franz Symalla, Shahriar Heidrich, Maximilian Kubillus, Timo Strunk, Tobias Neumann, Wolfgang Wenzel
Published in: SID Symposium Digest of Technical Papers, Issue 50/1, 2019, Page(s) 259-262, ISSN 0097-966X
DOI: 10.1002/sdtp.12905

The influence of impurities on the charge carrier mobility of small molecule organic semiconductors

Author(s): Pascal Friederich, Artem Fediai, Jing Li, Anirban Mondal, Naresh Kotadiya, Gabriele D'Avino, Franz Symalla, Gert-Jan Wetzelaer, Denis Andrienko, David Beljonne, Paul Blom, Jean-Luc Brédas, Wolfgang Wenzel
Published in: 2019

Fast electrostatic solvers for kinetic Monte Carlo simulations

Author(s): William Robert Saunders, James Grant, Eike Hermann Müller, Ian Thompson
Published in: 2019

Freeing electrons from extrinsic and intrinsic disorder yields band-like transport in n-type organic semiconductors

Author(s): Marc-Antoine Stoeckel, Yoann Olivier, Marco Gobbi, Dmytro Dudenko, Vincent Lemaur, Mohamed Zbiri, Anne Y. Guilbert, Gabriele DAvino, Fabiola Liscio, Nicola Demitri, Xin Jin, Young-Gyun Jeong, Marco Vittorio Nardi, Luca Pasquali, Luca Razzari, David Beljonne, Paolo Samori, Emanuele Orgiu
Published in: 2019

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