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EXTMOS SIGNED

EXTended Model of Organic Semiconductors

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

EXTMOS project word cloud

Explore the words cloud of the EXTMOS project. It provides you a very rough idea of what is the project "EXTMOS" about.

structure council dopants integral discrete imposes model modules extmos complements semiconductors time photo output validated code electronic mesoscopic calculations single lowers create absorb good circuit circuits market film impurities operation multilayer trial designing fewer emitting vendors reduce times expertise exploited possibility predictable transistors lifetimes thin lowered clustering transport visible interpret interactions solution materials charge linking oleds industrial layer levels molecules ultraviolet reducing chemically degradation multiple conducting packing processed dopant give nor microscopic prone groups host screening doping software doped experimental continuum light molecular input synthesized cheap organic device advisory performance synthesis efficiencies fast

Project "EXTMOS" data sheet

The following table provides information about the project.

Coordinator	UNIVERSITY OF BATH Organization address address: CLAVERTON DOWN city: BATH postcode: BA2 7AY website: http://www.bath.ac.uk/ contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	United Kingdom [UK]
Project website	http://extmos.eu
Total cost	4˙998˙000 €
EC max contribution	4˙998˙000 € (100%)
Programme	1. H2020-EU.2.1.3.1. (Cross-cutting and enabling materials technologies)
Code Call	H2020-NMP-2014-two-stage
Funding Scheme	RIA
Starting year	2015
Duration (year-month-day)	from 2015-07-01 to 2019-06-30

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	UNIVERSITY OF BATH UNIVERSITY OF BATH Organization address address: CLAVERTON DOWN city: BATH postcode: BA2 7AY website: http://www.bath.ac.uk/ contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (BATH)	coordinator	723˙000.00
2	NOVALED GMBH NOVALED GMBH Organization address address: TATZBERG 49 city: DRESDEN postcode: 1307 website: www.novaled.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (DRESDEN)	participant	562˙500.00
3	INTERUNIVERSITAIR MICRO-ELECTRONICA CENTRUM INTERUNIVERSITAIR MICRO-ELECTRONICA CENTRUM Organization address address: KAPELDREEF 75 city: LEUVEN postcode: 3001 website: www.imec.be contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	BE (LEUVEN)	participant	484˙375.00
4	FLEXENABLE LIMITED FLEXENABLE LIMITED Organization address address: 34 CAMBRIDGE SCIENCE PARK, MILTON ROAD city: CAMBRIDGE postcode: CB4 0FX website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (CAMBRIDGE)	participant	436˙875.00
5	ALMA MATER STUDIORUM - UNIVERSITA DI BOLOGNA ALMA MATER STUDIORUM - UNIVERSITA DI BOLOGNA Organization address address: VIA ZAMBONI 33 city: BOLOGNA postcode: 40126 website: www.unibo.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (BOLOGNA)	participant	381˙250.00
6	MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV Organization address address: HOFGARTENSTRASSE 8 city: MUENCHEN postcode: 80539 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (MUENCHEN)	participant	381˙250.00
7	CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS Organization address address: RUE MICHEL ANGE 3 city: PARIS postcode: 75794 website: www.cnrs.fr contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS)	participant	371˙250.00
8	COMMISSARIAT A L ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES COMMISSARIAT A L ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES Organization address address: RUE LEBLANC 25 city: PARIS 15 postcode: 75015 website: www.cea.fr contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS 15)	participant	371˙250.00
9	KARLSRUHER INSTITUT FUER TECHNOLOGIE KARLSRUHER INSTITUT FUER TECHNOLOGIE Organization address address: KAISERSTRASSE 12 city: KARLSRUHE postcode: 76131 website: www.kit.edu contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (KARLSRUHE)	participant	371˙250.00
10	SILVACO EUROPE LTD SILVACO EUROPE LTD Organization address address: SILVACO TECHNOLOGY CENTRE COMPASS POINT city: ST IVES postcode: PE27 5JL website: www.silvaco.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (ST IVES)	participant	371˙250.00
11	UNIVERSITE DE MONS UNIVERSITE DE MONS Organization address address: PLACE DU PARC 20 city: MONS postcode: 7000 website: www.umons.ac.be contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	BE (MONS)	participant	371˙250.00
12	NANOMATCH GMBH NANOMATCH GMBH Organization address address: HERMANN VON HELMHOLTZ PLATZ 1 city: EGGENSTEIN LEOPOLDSHAFEN postcode: 76344 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (EGGENSTEIN LEOPOLDSHAFEN)	participant	172˙500.00
13	CAMBRIDGE DISPLAY TECHNOLOGY LTD CAMBRIDGE DISPLAY TECHNOLOGY LTD Organization address address: CAMBOURNE BUSINESS PARK city: CAMBRIDGESHIRE postcode: CB23 6DW website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (CAMBRIDGESHIRE)	participant	0.00

Map

Project objective

EXTMOS’ main objective is to create a materials model and the related user friendly code that will focus on charge transport in doped organic semiconductors. Its aims are (i) to reduce the time to market of (a) multilayer organic light emitting devices, OLEDs, with predictable efficiencies and long lifetimes (b) organic thin film transistors and circuits with fast operation. (ii) to reduce production costs of organic devices by enabling a fully solution processed technology. Development costs and times will be lowered by identifying dopants that provide good device performance, reducing the number of dopant molecules that need to be synthesized and the materials required for trial devices. (iii) to reduce design costs at circuit level through an integrated model linking molecular design to circuit operation. Screening imposes the following requirements from the model 1. An improved understanding of dopant/host interactions at the molecular level. Doping efficiencies need to be increased to give better conducting materials. For OLEDs, dopants should not absorb visible light that lowers output nor ultraviolet light that can cause degradation. 2. An ability to interpret experimental measurements used to identify the best dopants. 3. The possibility of designing dopants that are cheap and (photo)chemically robust and whose synthesis results in fewer unwanted impurities, and that are less prone to clustering. The EXTMOS model is at the discrete mesoscopic level with embedded microscopic electronic structure and molecular packing calculations. Modules at the continuum and circuit levels are an integral part of the model. It will be validated by measurements on single and multiple layer devices and circuits and exploited by 2 industrial end users and 2 software vendors. US input is provided by an advisory council of 3 groups whose expertise complements that of the partners.

Deliverables

List of deliverables.
EXTMOS Open Research Data Pilot	Open Research Data Pilot	2019-11-28 17:28:44
Dragons\' Den Event	Other	2019-11-28 17:28:26
EXTMOS Summer School	Other	2019-11-28 17:28:26
Online documentation and tutorial course 2	Other	2019-11-28 17:28:26
EU-US Workshop	Other	2019-11-28 17:28:26
EMMC workshops and training events	Other	2019-11-28 17:28:26
Data repository with public access	Websites, patent fillings, videos etc.	2019-09-06 08:44:53
EXTMOS Modelling Data Form	Documents, reports	2019-09-06 08:44:52
i Project public website ii Press release with video on EXTMOS technology	Websites, patent fillings, videos etc.	2019-09-06 08:44:53
Online documentation and tutorial course	Other	2019-09-06 08:44:52

Take a look to the deliverables list in detail: detailed list of EXTMOS deliverables.

Publications

List of publications.
year	authors and title	journal	last update
2019	Franz Symalla, Shahriar Heidrich, Maximilian Kubillus, Timo Strunk, Tobias Neumann, Wolfgang Wenzel 19â€4: Boosting OLED Performance with Abâ€initio Modeling of Rollâ€off and Quenching Processes published pages: 259-262, ISSN: 0097-966X, DOI: 10.1002/sdtp.12905	SID Symposium Digest of Technical Papers 50/1	2019-10-29
2019	Alexander R. Smith, Ian R. Thompson, Alison B. Walker Simulating morphologies of organic semiconductors by exploiting low-frequency vibrational modes published pages: 164115, ISSN: 0021-9606, DOI: 10.1063/1.5088895	The Journal of Chemical Physics 150/16	2019-10-29
2018	Saeed-Uz-Zaman Khan, Giacomo Londi, Xiao Liu, Michael A. Fusella, Gabriele Dâ€™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 Multiple Charge Transfer States in Donorâ€“Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets published pages: 6808-6817, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.9b01279	Chemistry of Materials 31/17	2019-10-29
2018	Elliot J. Taffet, Yoann Olivier, Frankie Lam, David Beljonne, Gregory D. Scholes Carbeneâ€“Metalâ€“Amide Bond Deformation, Rather Than Ligand Rotation, Drives Delayed Fluorescence published pages: 1620-1626, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b00503	The Journal of Physical Chemistry Letters 9/7	2019-10-29
2019	Naresh B. Kotadiya, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer Efficient and stable single-layer organic light-emitting diodes based on thermally activated delayed fluorescence published pages: , ISSN: 1749-4885, DOI: 10.1038/s41566-019-0488-1	Nature Photonics	2019-10-29
2019	Pascal Friederich, Artem Fediai, Simon Kaiser, Manuel Konrad, Nicole Jung, Wolfgang Wenzel Toward Design of Novel Materials for Organic Electronics published pages: 1808256, ISSN: 0935-9648, DOI: 10.1002/adma.201808256	Advanced Materials 31/26	2019-10-29
2019	William Robert Saunders, James Grant, Eike Hermann MÃ¼ller, Ian Thompson Fast electrostatic solvers for kinetic Monte Carlo simulations published pages: , ISSN: , DOI:		2019-10-29
2018	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 Vibrationally Assisted Intersystem Crossing in Benchmark Thermally Activated Delayed Fluorescence Molecules published pages: 4053-4058, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b01556	The Journal of Physical Chemistry Letters 9/14	2019-10-29
2018	Vincent Lemaur, JÃ©rÃ´me Cornil, Roberto Lazzaroni, Henning Sirringhaus, David Beljonne, Yoann Olivier Resilience to Conformational Fluctuations Controls Energetic Disorder in Conjugated Polymer Materials: Insights from Atomistic Simulations published pages: 6889-6899, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.9b01286	Chemistry of Materials 31/17	2019-10-29
2018	Fengyu Zhang, Antoine Kahn Investigation of the High Electron Affinity Molecular Dopant F6-TCNNQ for Hole-Transport Materials published pages: 1703780, ISSN: 1616-301X, DOI: 10.1002/adfm.201703780	Advanced Functional Materials 28/1	2019-10-29
2018	Naresh B. Kotadiya, Anirban Mondal, Shiyun Xiong, Paul W. M. Blom, Denis Andrienko, Gertâ€Jan A. H. Wetzelaer Rigorous Characterization and Predictive Modeling of Hole Transport in Amorphous Organic Semiconductors published pages: 1800366, ISSN: 2199-160X, DOI: 10.1002/aelm.201800366	Advanced Electronic Materials 4/12	2019-10-29
2019	N.B. Kotadiya, P.W.M. Blom, G.A.H. Wetzelaer Trap-Free Space-Charge-Limited Hole Transport in a Fullerene Derivative published pages: , ISSN: 2331-7019, DOI: 10.1103/physrevapplied.11.024069	Physical Review Applied 11/2	2019-10-29
2019	Artem Fediai, Franz Symalla, Pascal Friederich, Wolfgang Wenzel Disorder compensation controls doping efficiency in organic semiconductors published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-019-12526-6	Nature Communications 10/1	2019-10-29
2018	Franz Symalla, Pascal Friederich, Simon Kaiser, Timo Strunk, Tobias Neumann, Wolfgang Wenzel 26-4: Computer-Aided Optimization of Multilayer OLED Devices published pages: 340-342, ISSN: 0097-966X, DOI: 10.1002/sdtp.12556	SID Symposium Digest of Technical Papers 49/1	2019-10-29
2019	Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.99.205201	Physical Review B 99/20	2019-10-29
2019	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 Freeing electrons from extrinsic and intrinsic disorder yields band-like transport in n-type organic semiconductors published pages: , ISSN: , DOI:		2019-10-29
2019	Brett Yurash, Hajime Nakanotani, Yoann Olivier, David Beljonne, Chihaya Adachi, Thucâ€Quyen Nguyen Photoluminescence Quenching Probes Spin Conversion and Exciton Dynamics in Thermally Activated Delayed Fluorescence Materials published pages: 1804490, ISSN: 0935-9648, DOI: 10.1002/adma.201804490	Advanced Materials 31/21	2019-10-29
2018	Pascal Friederich, Vadim Rodin, Florian von Wrochem, Wolfgang Wenzel Built-In Potentials Induced by Molecular Order in Amorphous Organic Thin Films published pages: 1881-1887, ISSN: 1944-8244, DOI: 10.1021/acsami.7b11762	ACS Applied Materials & Interfaces 10/2	2019-10-29
2019	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 BrÃ©das, Wolfgang Wenzel The influence of impurities on the charge carrier mobility of small molecule organic semiconductors published pages: , ISSN: , DOI:		2019-10-29
2019	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 Short contacts between chains enhancing luminescence quantum yields and carrier mobilities in conjugated copolymers published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-019-10277-y	Nature Communications 10/1	2019-10-29
2017	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 Measurements of Ambipolar Seebeck Coefficients in High-Mobility Diketopyrrolopyrrole Donor-Acceptor Copolymers published pages: 1700225, ISSN: 2199-160X, DOI: 10.1002/aelm.201700225	Advanced Electronic Materials 3/11	2019-10-07
2017	Pascal Friederich, Reinder Coehoorn, Wolfgang Wenzel Molecular Origin of the Anisotropic Dye Orientation in Emissive Layers of Organic Light Emitting Diodes published pages: 9528-9535, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.7b03742	Chemistry of Materials 29/21	2019-10-07
2017	M. Anderson, C. Ramanan, C. Fontanesi, A. Frick, S. Surana, D. Cheyns, M. Furno, T. Keller, S. Allard, U. Scherf, D. Beljonne, G. Dâ€™Avino, E. von Hauff, E. Da Como Displacement of polarons by vibrational modes in doped conjugated polymers published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.1.055604	Physical Review Materials 1/5	2019-10-07
2017	Andrea MassÃ©, Pascal Friederich, Franz Symalla, Feilong Liu, Velimir Meded, Reinder Coehoorn, Wolfgang Wenzel, Peter A. Bobbert Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.95.115204	Physical Review B 95/11	2019-10-07
2018	Naresh B. Kotadiya, Hao Lu, Anirban Mondal, Yutaka Ie, Denis Andrienko, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer Universal strategy for Ohmic hole injection into organic semiconductors with high ionization energies published pages: 329-334, ISSN: 1476-1122, DOI: 10.1038/s41563-018-0022-8	Nature Materials 17/4	2019-10-03
2016	Franz Symalla, Pascal Friederich, Andrea MassÃ©, Velimir Meded, Reinder Coehoorn, Peter Bobbert, Wolfgang Wenzel Charge Transport by Superexchange in Molecular Host-Guest Systems published pages: 276803, ISSN: 0031-9007, DOI: 10.1103/physrevlett.117.276803	Physical Review Letters 117/27	2019-10-03
2016	Gabriele Dâ€™Avino, Luca Muccioli, FrÃ©dÃ©ric Castet, Carl Poelking, Denis Andrienko, ZoltÃ¡n G Soos, JÃ©rÃ´me Cornil, David Beljonne Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics published pages: 433002, ISSN: 0953-8984, DOI: 10.1088/0953-8984/28/43/433002	Journal of Physics: Condensed Matter 28/43	2019-10-03
2019	Sai Manoj Gali, Claudio Quarti, Yoann Olivier, JÃ©rÃ´me Cornil, Lionel Truflandier, FrÃ©dÃ©ric Castet, Luca Muccioli, David Beljonne Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors published pages: 4382-4391, ISSN: 2050-7534, DOI: 10.1039/c8tc06385k	Journal of Materials Chemistry C 7/15	2019-10-03
2017	Y. Olivier, B. Yurash, L. Muccioli, G. Dâ€™Avino, O. Mikhnenko, J. C. Sancho-GarcÃa, C. Adachi, T.-Q. Nguyen, D. Beljonne Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence published pages: 75602, ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.1.075602	Physical Review Materials 1/7	2019-10-03
2019	Anton Pershin, David Hall, Vincent Lemaur, Juan-Carlos Sancho-Garcia, Luca Muccioli, Eli Zysman-Colman, David Beljonne, Yoann Olivier Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules published pages: 597, ISSN: 2041-1723, DOI: 10.1038/s41467-019-08495-5	Nature Communications 10/1	2019-10-03
2016	Feilong Liu, Andrea MassÃ©, Pascal Friederich, Franz Symalla, Robert Nitsche, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert Ab initio modeling of steady-state and time-dependent charge transport in hole-only Î± -NPD devices published pages: 243301, ISSN: 0003-6951, DOI: 10.1063/1.4971969	Applied Physics Letters 109/24	2019-10-03
2017	Pascal Friederich, VerÃ³nica GÃ³mez, Christian Sprau, Velimir Meded, Timo Strunk, Michael Jenne, Andrea Magri, Franz Symalla, Alexander Colsmann, Mario Ruben, Wolfgang Wenzel Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility published pages: 1703505, ISSN: 0935-9648, DOI: 10.1002/adma.201703505	Advanced Materials 29/43	2019-10-03
2017	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 Effect of Coulomb correlation on charge transport in disordered organic semiconductors published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.96.205203	Physical Review B 96/20	2019-10-03
2016	J. X. Lian, A. Lherbier, L. J. Wang, J.-C. Charlier, D. Beljonne, Y. Olivier Electronic Structure and Charge Transport in Nanostripped Graphene published pages: 20024-20032, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.6b06265	The Journal of Physical Chemistry C 120/36	2019-10-03
2018	Y. Olivier, J.-C. Sancho-Garcia, L. Muccioli, G. Dâ€™Avino, D. Beljonne Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead published pages: 6149-6163, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b02327	The Journal of Physical Chemistry Letters 9/20	2019-10-03
2018	Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert Full quantum treatment of charge dynamics in amorphous molecular semiconductors published pages: 75203, ISSN: 2469-9950, DOI: 10.1103/physrevb.97.075203	Physical Review B 97/7	2019-10-03
2018	Ian R. Thompson, Mary K. Coe, Alison B. Walker, Matteo Ricci, Otello M. Roscioni, Claudio Zannoni Microscopic origins of charge transport in triphenylene systems published pages: 64601, ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.2.064601	Physical Review Materials 2/6	2019-10-03
2016	G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, S. Goedecker A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments published pages: 14103, ISSN: 0021-9606, DOI: 10.1063/1.4939125	The Journal of Chemical Physics 144/1	2019-10-03
2017	Sai Manoj Gali, Gabriele Dâ€™Avino, Philippe Aurel, Guangchao Han, Yuanping Yi, Theodoros A. Papadopoulos, Veaceslav Coropceanu, Jean-Luc BrÃ©das, Georges Hadziioannou, Claudio Zannoni, Luca Muccioli Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility published pages: 134904, ISSN: 0021-9606, DOI: 10.1063/1.4996969	The Journal of Chemical Physics 147/13	2019-10-03
2017	Denis Jacquemin, Ivan Duchemin, Xavier Blase Is the Betheâ€“Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD published pages: 1524-1529, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b00381	The Journal of Physical Chemistry Letters 8/7	2019-10-03
2017	Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis published pages: 4079-4088, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00291	Journal of Chemical Theory and Computation 13/9	2019-10-03
2018	Claudio Zannoni From idealised to predictive models of liquid crystals published pages: 1880-1893, ISSN: 0267-8292, DOI: 10.1080/02678292.2018.1512170	Liquid Crystals 45/13-15	2019-10-03
2018	Jing Li, Gabriele D\'Avino, Ivan Duchemin, David Beljonne, Xavier Blase Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory published pages: 35108, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.97.035108	Physical Review B 97/3	2019-10-03
2018	Ivan Duchemin, Ciro A. Guido, Denis Jacquemin, Xavier Blase The Betheâ€“Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features published pages: 4430-4443, ISSN: 2041-6520, DOI: 10.1039/C8SC00529J	Chemical Science 9/19	2019-10-03
2018	Ian R Thompson, Mary K Coe, Alison B Walker, Matteo Ricci, Otello M Roscioni, Claudio Zannoni On the importance of detailed structure in molecular electronics (and why microscopic models cannot see the wood for trees) published pages: 2086-2096, ISSN: 0267-8292, DOI: 10.1080/02678292.2018.1512666	Liquid Crystals 45/13-15	2019-10-03
2017	Jing Li, Gabriele D\'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase Correlated electron-hole mechanism for molecular doping in organic semiconductors published pages: 25602, ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.1.025602	Physical Review Materials 1/2	2019-10-03
2017	Nicola Castagnetti, Gabriele Kociok-KÃ¶hn, Enrico Da Como, Alberto Girlando Temperature-induced valence instability in the charge-transfer crystal TMB-TCNQ published pages: 24101, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.95.024101	Physical Review B 95/2	2019-10-03
2019	Deepthi K. Mangalore, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer Hole-transport comparison between solution-processed and vacuum-deposited organic semiconductors published pages: 11105, ISSN: 2166-532X, DOI: 10.1063/1.5058686	APL Materials 7/1	2019-10-03
2017	Jing Li, Markus Holzmann, Ivan Duchemin, Xavier Blase, Valerio Olevano Helium Atom Excitations by the G W and Bethe-Salpeter Many-Body Formalism published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.118.163001	Physical Review Letters 118/16	2019-10-03
2017	Ivan Duchemin, Jing Li, Xavier Blase Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals published pages: 1199-1208, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b01215	Journal of Chemical Theory and Computation 13/3	2019-10-03
2017	Sachin R. Chaudhari, John M. Griffin, Katharina Broch, Anne Lesage, Vincent Lemaur, Dmytro Dudenko, Yoann Olivier, Henning Sirringhaus, Lyndon Emsley, Clare P. Grey Donorâ€“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 published pages: 3126-3136, ISSN: 2041-6520, DOI: 10.1039/c7sc00053g	Chemical Science 8/4	2019-10-03
2017	Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese Challenges in large scale quantum mechanical calculations published pages: e1290, ISSN: 1759-0876, DOI: 10.1002/wcms.1290	Wiley Interdisciplinary Reviews: Computational Molecular Science 7/1	2019-10-03
2017	R. Rohloff, N. B. Kotadiya, N. I. CrÄƒciun, P. W. M. Blom, G. A. H. Wetzelaer Electron and hole transport in the organic small molecule Î±-NPD published pages: 73301, ISSN: 0003-6951, DOI: 10.1063/1.4976205	Applied Physics Letters 110/7	2019-10-03
2018	Christina Graham, MÃ³nica Moral, Luca Muccioli, Yoann Olivier, Ãngel J. PÃ©rez-JimÃ©nez, Juan-Carlos Sancho-GarcÃa N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence published pages: e25562, ISSN: 0020-7608, DOI: 10.1002/qua.25562	International Journal of Quantum Chemistry 118/12	2019-10-03
2019	Jing Li, Ivan Duchemin, Otello Maria Roscioni, Pascal Friederich, Marie Anderson, Enrico Da Como, Gabriele Kociok-KÃ¶hn, Wolfgang Wenzel, Claudio Zannoni, David Beljonne, Xavier Blase, Gabriele D\'Avino Host dependence of the electron affinity of molecular dopants published pages: 107-114, ISSN: 2051-6347, DOI: 10.1039/c8mh00921j	Materials Horizons 6/1	2019-10-03
2016	Ivan Duchemin, Denis Jacquemin, Xavier Blase Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach published pages: 164106, ISSN: 0021-9606, DOI: 10.1063/1.4946778	The Journal of Chemical Physics 144/16	2019-09-06
2016	Jing Li, Gabriele Dâ€™Avino, Ivan Duchemin, David Beljonne, Xavier Blase Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids published pages: 2814-2820, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.6b01302	The Journal of Physical Chemistry Letters 7/14	2019-09-06

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