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EXTended Model of Organic Semiconductors

Total Cost €


EC-Contrib. €






 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.

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

Project "EXTMOS" data sheet

The following table provides information about the project.


Organization address
city: BATH
postcode: BA2 7AY

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
 Total cost 4˙998˙000 €
 EC max contribution 4˙998˙000 € (100%)
 Programme 1. H2020-EU. (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


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY OF BATH UK (BATH) coordinator 723˙000.00
2    NOVALED GMBH DE (DRESDEN) participant 562˙500.00
4    FLEXENABLE LIMITED UK (CAMBRIDGE) participant 436˙875.00
10    SILVACO EUROPE LTD UK (ST IVES) participant 371˙250.00
11    UNIVERSITE DE MONS BE (MONS) participant 371˙250.00


 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.


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.


year authors and title journal last update
List of publications.
2019 Franz Symalla, Shahriar Heidrich, Maximilian Kubillus, Timo Strunk, Tobias Neumann, Wolfgang Wenzel
19‐4: Boosting OLED Performance with Ab‐initio Modeling of Roll‐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 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
Multiple Charge Transfer States in Donor–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
Carbene–Metal–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 Müller, Ian Thompson
Fast electrostatic solvers for kinetic Monte Carlo simulations
published pages: , ISSN: , DOI:
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, Jérôme 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, Gert‐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 Brett Yurash, Hajime Nakanotani, Yoann Olivier, David Beljonne, Chihaya Adachi, Thuc‐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 Brédas, Wolfgang Wenzel
The influence of impurities on the charge carrier mobility of small molecule organic semiconductors
published pages: , ISSN: , DOI:
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. D’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 Massé, 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 Massé, 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 D’Avino, Luca Muccioli, Frédéric Castet, Carl Poelking, Denis Andrienko, Zoltán G Soos, Jérôme 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, Jérôme Cornil, Lionel Truflandier, Frédéric 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. D’Avino, O. Mikhnenko, J. C. Sancho-García, 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 Massé, 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 α -NPD devices
published pages: 243301, ISSN: 0003-6951, DOI: 10.1063/1.4971969
Applied Physics Letters 109/24 2019-10-03
2017 Pascal Friederich, Verónica Gómez, 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. D’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 D’Avino, Philippe Aurel, Guangchao Han, Yuanping Yi, Theodoros A. Papadopoulos, Veaceslav Coropceanu, Jean-Luc Brédas, 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 Bethe–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 Bethe–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-Köhn, 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
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
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. Crăciun, P. W. M. Blom, G. A. H. Wetzelaer
Electron and hole transport in the organic small molecule α-NPD
published pages: 73301, ISSN: 0003-6951, DOI: 10.1063/1.4976205
Applied Physics Letters 110/7 2019-10-03
2018 Christina Graham, Mónica Moral, Luca Muccioli, Yoann Olivier, Ángel J. Pérez-Jiménez, Juan-Carlos Sancho-García
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-Köhn, 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 D’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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