electron paramagnetic resonance spectroscopy; material degradation; non-fullerene electron acceptor; organic solar cell; polaron pairs; Raman spectroscopy; stability; transient absorption spectroscopy; Commercial applications; Electron paramagnetic resonance spectroscopy; Electron-acceptor; Electron-acceptor components; Materials degradation; Non-fullerene electron acceptor; Operational stability; Performance; Polaron pairs; Transient absorption spectroscopies; Energy (all); General Energy
Abstract :
[en] The poor operational stability of non-fullerene electron acceptor (NFA) organic solar cells (OSCs) currently limits their commercial application. While previous studies have primarily focused on the degradation of the NFA component, we also consider here the electron donor material. We examine the stability of three representative donor polymers, PM6, D18, and PTQ10, paired with the benchmark NFA, Y6. After light soaking PM6 and D18 in air, we find an enhanced conversion of singlet excitons into trapped interchain polaron pairs on sub-100 femtosecond timescales. This process outcompetes electron transfer to Y6, significantly reducing the charge generation yield. However, this pathway is absent in PTQ10. We identify twisting in the benzo[1,2-b:4,5-b′]dithiophene (BDT)-thiophene motif shared by PM6 and D18 as the cause. By contrast, PTQ10 does not contain this structural motif and has improved stability. Thus, we show that the donor polymer can be a weak link for OSC stability, which must be addressed collectively with the NFA.
Disciplines :
Chemistry
Author, co-author :
Wang, Yiwen; School of Engineering and Materials Science, Queen Mary University of London, London, United Kingdom
Luke, Joel; Department of Physics and Centre for Processable Electronics, Imperial College London, South Kensington, United Kingdom
Privitera, Alberto; Department of Chemistry “Ugo Schiff” and INSTM RU, University of Florence, Sesto Fiorentino, Italy
Rolland, Nicolas ; Université de Mons - UMONS > Facult?des Sciences > Service de Chimie des mat?iaux nouveaux
Labanti, Chiara; Department of Physics and Centre for Processable Electronics, Imperial College London, South Kensington, United Kingdom
Londi, Giacomo; Laboratory for Computational Modelling of Functional Materials, Namur Institute of Structured Matter, Université de Namur, Namur, Belgium
Lemaur, Vincent ; Université de Mons - UMONS > Facult?des Sciences > Service de Chimie des mat?iaux nouveaux
Toolan, Daniel T.W.; Department of Chemistry, University of Sheffield, Sheffield, United Kingdom
Sneyd, Alexander J.; Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom
Jeong, Soyeong; Department of Chemistry and Centre for Processable Electronics, Imperial College London, London, United Kingdom
Qian, Deping; Department of Chemistry and Centre for Processable Electronics, Imperial College London, London, United Kingdom
Olivier, Yoann; Laboratory for Computational Modelling of Functional Materials, Namur Institute of Structured Matter, Université de Namur, Namur, Belgium
Sorace, Lorenzo; Department of Chemistry “Ugo Schiff” and INSTM RU, University of Florence, Sesto Fiorentino, Italy
Kim, Ji-Seon; Department of Physics and Centre for Processable Electronics, Imperial College London, South Kensington, United Kingdom
Beljonne, David ; Université de Mons - UMONS > Faculté des Science > Service de Chimie des matériaux nouveaux ; Université de Mons - UMONS > Faculté des Sciences > Chimie des matériaux nouveaux ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux
Li, Zhe; School of Engineering and Materials Science, Queen Mary University of London, London, United Kingdom
Gillett, Alexander J. ; Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom
R400 - Institut de Recherche en Science et Ingénierie des Matériaux
Funding text :
A.J.G. thanks the Leverhulme Trust for an Early Career Fellowship (ECF-2022-445). Y.W. and Z.L. acknowledge the funding of UK Engineering and Physical Sciences Research Council (EPSRC) ( EP/S020748/1 and EP/S020748/2 ). J.-S.K., J.L., and C.L. also acknowledge the UK EPSRC for the Plastic Electronics Centre for Doctoral Training grant ( EP/L016702/1 ) and the ATIP Program Grant ( EP/T028513/1 ). A.P. acknowledges funding by the Italian Ministry of Education and Research (MIUR) under the National Recovery and Resilience Plan (NRRP), Mission 4 Component 2 Investment 1.2—Call for tender no. 247 of 19/08/2022 (project ID: SOE_0000064, photodriven spin selectivity in chiral organic molecules and devices—PHOTOCODE). L.S. and A.P. acknowledge support from the MIUR through PRIN project 2017 “quantum detection of chiral-induced spin selectivity at the molecular level” ( 2017Z55KCW ) and Progetto Dipartimenti di Eccellenza 2018-2022 (ref. B96C1700020008 ). Computational resources were provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifiques de Belgique (F.R.S. – FNRS) under grant no. 2.5020.11 , as well as the Tier-1 supercomputer of the Fedération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under grant agreement no. 1117545 . G.L. and Y.O. acknowledge funding by the Fonds de la Recherche Scientifique – FNRS under grant no. F.4534.21 (MIS-IMAGINE). This work has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement no. 964677 . D.B. is a FNRS Research Director. We thank Richard Friend for helpful discussions. We also acknowledge the research group of James Durrant at Imperial College London, in particular Pabitra Shakya Tuladhar.A.J.G. thanks the Leverhulme Trust for an Early Career Fellowship (ECF-2022-445). Y.W. and Z.L. acknowledge the funding of UK Engineering and Physical Sciences Research Council (EPSRC) (EP/S020748/1 and EP/S020748/2). J.-S.K. J.L. and C.L. also acknowledge the UK EPSRC for the Plastic Electronics Centre for Doctoral Training grant (EP/L016702/1) and the ATIP Program Grant (EP/T028513/1). A.P. acknowledges funding by the Italian Ministry of Education and Research (MIUR) under the National Recovery and Resilience Plan (NRRP), Mission 4 Component 2 Investment 1.2—Call for tender no. 247 of 19/08/2022 (project ID: SOE_0000064, photodriven spin selectivity in chiral organic molecules and devices—PHOTOCODE). L.S. and A.P. acknowledge support from the MIUR through PRIN project 2017 “quantum detection of chiral-induced spin selectivity at the molecular level” (2017Z55KCW) and Progetto Dipartimenti di Eccellenza 2018-2022 (ref. B96C1700020008). Computational resources were provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifiques de Belgique (F.R.S. – FNRS) under grant no. 2.5020.11, as well as the Tier-1 supercomputer of the Fedération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under grant agreement no. 1117545. G.L. and Y.O. acknowledge funding by the Fonds de la Recherche Scientifique – FNRS under grant no. F.4534.21 (MIS-IMAGINE). This work has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement no. 964677. D.B. is a FNRS Research Director. We thank Richard Friend for helpful discussions. We also acknowledge the research group of James Durrant at Imperial College London, in particular Pabitra Shakya Tuladhar. A.J.G. Y.W. and Z.L. conceived the work. A.J.G. performed the TA and PLQE measurements. Y.W. characterized the OSC devices, prepared the samples for the spectroscopy studies, and performed the steady-state absorption measurements. J.L. and C.L. performed the Raman, APS measurements, and simulated the Raman spectra. A.P. conducted the L-EPR studies. N.R. V.L. and D.B. performed and analyzed the MD and excited-state calculations. G.L. and Y.O. carried out the magnetic property calculations. A.J.S. measured the PDS. D.T.W.T. carried out the GIWAXS measurements. S.J. helped prepare the D18 and PTQ10 films and devices. D.Q. performed the PL measurements. Y.O. L.S. J.-S.K. D.B. and Z.L. supervised their group members involved in the project. A.J.G. Y.W. and Z.L. wrote the manuscript with input from all authors. The authors declare no competing interests.
Xu, X., Xiao, J., Zhang, G., Wei, L., Jiao, X., Yip, H.-L., Cao, Y., Interface-enhanced organic solar cells with extrapolated T80 lifetimes of over 20 years. Sci. Bull. (Beijing) 65 (2020), 208–216, 10.1016/j.scib.2019.10.019.
Li, Y., Huang, X., Ding, K., Sheriff, H.K.M., Ye, L., Liu, H., Li, C.-Z., Ade, H., Forrest, S.R., Non-fullerene acceptor organic photovoltaics with intrinsic operational lifetimes over 30 years. Nat. Commun., 12, 2021, 5419, 10.1038/s41467-021-25718-w.
Li, S., Li, C., Shi, M., Chen, H., New phase for organic solar cell research: emergence of Y-series electron acceptors and their perspectives. ACS Energy Lett. 5 (2020), 1554–1567, 10.1021/acsenergylett.0c00537.
Yuan, J., Zhang, Y., Zhou, L., Zhang, G., Yip, H.-L., Lau, T.-K., Lu, X., Zhu, C., Peng, H., Johnson, P.A., et al. Single-junction organic solar cell with over 15% efficiency using fused-ring acceptor with electron-deficient core. Joule 3 (2019), 1140–1151, 10.1016/j.joule.2019.01.004.
Li, W., Liu, D., Wang, T., Stability of non-fullerene electron acceptors and their photovoltaic devices. Adv. Funct. Mater., 31, 2021, 2104552, 10.1002/adfm.202104552.
Burlingame, Q., Ball, M., Loo, Y.-L., It's time to focus on organic solar cell stability. Nat. Energy 5 (2020), 947–949, 10.1038/s41560-020-00732-2.
Wang, Y., Lee, J., Hou, X., Labanti, C., Yan, J., Mazzolini, E., Parhar, A., Nelson, J., Kim, J., Li, Z., Recent progress and challenges toward highly stable nonfullerene acceptor-based organic solar cells. Adv. Energy Mater., 11, 2021, 2003002, 10.1002/aenm.202003002.
Ghasemi, M., Hu, H., Peng, Z., Rech, J.J., Angunawela, I., Carpenter, J.H., Stuard, S.J., Wadsworth, A., McCulloch, I., You, W., et al. Delineation of thermodynamic and kinetic factors that control stability in non-fullerene organic solar cells. Joule 3 (2019), 1328–1348, 10.1016/j.joule.2019.03.020.
Qin, Y., Balar, N., Peng, Z., Gadisa, A., Angunawela, I., Bagui, A., Kashani, S., Hou, J., Ade, H., The performance-stability conundrum of BTP-based organic solar cells. Joule 5 (2021), 2129–2147, 10.1016/j.joule.2021.06.006.
Luke, J., Speller, E.M., Wadsworth, A., Wyatt, M.F., Dimitrov, S., Lee, H.K.H., Li, Z., Tsoi, W.C., McCulloch, I., Bagnis, D., et al. Twist and degrade—impact of Molecular Structure on the photostability of nonfullerene acceptors and their photovoltaic blends. Adv. Energy Mater., 9, 2019, 1803755, 10.1002/aenm.201803755.
Hu, L., Liu, Y., Mao, L., Xiong, S., Sun, L., Zhao, N., Qin, F., Jiang, Y., Zhou, Y., Chemical reaction between an ITIC electron acceptor and an amine-containing interfacial layer in non-fullerene solar cells. J. Mater. Chem. Mater. 6 (2018), 2273–2278, 10.1039/C7TA10306A.
Wang, Y., Lan, W., Li, N., Lan, Z., Li, Z., Jia, J., Zhu, F., Stability of nonfullerene organic solar cells: from built-in potential and interfacial passivation perspectives. Adv. Energy Mater., 9, 2019, 1900157, 10.1002/aenm.201900157.
Wang, Y., Han, J., Cai, L., Li, N., Li, Z., Zhu, F., Efficient and stable operation of nonfullerene organic solar cells: retaining a high built-in potential. J. Mater. Chem. Mater. 8 (2020), 21255–21264, 10.1039/D0TA08018G.
Grossiord, N., Kroon, J.M., Andriessen, R., Blom, P.W.M., Degradation mechanisms in organic photovoltaic devices. Org. Electron. 13 (2012), 432–456, 10.1016/j.orgel.2011.11.027.
Liu, S.-W., Lee, C.-C., Su, W.-C., Yuan, C.-H., Shu, Y.-S., Chang, W.-C., Guo, J.-Y., Chiu, C.-F., Li, Y.-Z., Su, T.-H., et al. Improving performance and lifetime of small-molecule organic photovoltaic devices by using bathocuproine–fullerene cathodic layer. ACS Appl. Mater. Interfaces 7 (2015), 9262–9273, 10.1021/acsami.5b01888.
Burlingame, Q., Song, B., Ciammaruchi, L., Zanotti, G., Hankett, J., Chen, Z., Katz, E.A., Forrest, S.R., Reliability of small molecule organic photovoltaics with electron-filtering compound buffer layers. Adv. Energy Mater., 6, 2016, 1601094, 10.1002/aenm.201601094.
Hermenau, M., Schubert, S., Klumbies, H., Fahlteich, J., Müller-Meskamp, L., Leo, K., Riede, M., The effect of barrier performance on the lifetime of small-molecule organic solar cells. Sol. Energy Mater. Sol. Cells 97 (2012), 102–108, 10.1016/j.solmat.2011.09.026.
Cai, Y., Li, Y., Wang, R., Wu, H., Chen, Z., Zhang, J., Ma, Z., Hao, X., Zhao, Y., Zhang, C., et al. A well-mixed phase formed by two compatible non-fullerene acceptors enables ternary organic solar cells with efficiency over 18.6%. Adv. Mater., 33, 2021, e2101733, 10.1002/adma.202101733.
Li, C., Zhou, J., Song, J., Xu, J., Zhang, H., Zhang, X., Guo, J., Zhu, L., Wei, D., Han, G., et al. Non-fullerene acceptors with branched side chains and improved molecular packing to exceed 18% efficiency in organic solar cells. Nat. Energy 6 (2021), 605–613, 10.1038/s41560-021-00820-x.
Liu, Q., Jiang, Y., Jin, K., Qin, J., Xu, J., Li, W., Xiong, J., Liu, J., Xiao, Z., Sun, K., et al. 18% Efficiency organic solar cells. Sci. Bull. (Beijing) 65 (2020), 272–275, 10.1016/j.scib.2020.01.001.
Bao, S., Yang, H., Fan, H., Zhang, J., Wei, Z., Cui, C., Li, Y., Volatilizable solid additive-assisted treatment enables organic solar cells with efficiency over 18.8% and fill factor exceeding 80%. Adv. Mater., 33, 2021, e2105301, 10.1002/adma.202105301.
Han, Y., Dong, H., Pan, W., Liu, B., Chen, X., Huang, R., Li, Z., Li, F., Luo, Q., Zhang, J., et al. An efficiency of 16.46% and a T 80 lifetime of over 4000 h for the PM6:Y6 inverted organic solar cells enabled by surface acid treatment of the zinc oxide electron transporting layer. ACS Appl. Mater. Interfaces 13 (2021), 17869–17881, 10.1021/acsami.1c02613.
Jiang, Y., Sun, L., Jiang, F., Xie, C., Hu, L., Dong, X., Qin, F., Liu, T., Hu, L., Jiang, X., et al. Photocatalytic effect of ZnO on the stability of nonfullerene acceptors and its mitigation by SnO 2 for nonfullerene organic solar cells. Mater. Horiz. 6 (2019), 1438–1443, 10.1039/C9MH00379G.
Ahmad, J., Bazaka, K., Anderson, L.J., White, R.D., Jacob, M.V., Materials and methods for encapsulation of OPV: a review. Renew. Sustain. Energy Rev. 27 (2013), 104–117, 10.1016/j.rser.2013.06.027.
Tintori, F., Laventure, A., Koenig, J.D.B., Welch, G.C., High open-circuit voltage roll-to-roll compatible processed organic photovoltaics. J. Mater. Chem. C 8 (2020), 13430–13438, 10.1039/D0TC03614E.
Speller, E.M., Clarke, A.J., Aristidou, N., Wyatt, M.F., Francàs, L., Fish, G., Cha, H., Lee, H.K.H., Luke, J., Wadsworth, A., et al. Toward improved environmental stability of polymer:fullerene and polymer:nonfullerene organic solar cells: a common energetic origin of light- and oxygen-induced degradation. ACS Energy Lett. 4 (2019), 846–852, 10.1021/acsenergylett.9b00109.
Lee, H.K.H., Telford, A.M., Röhr, J.A., Wyatt, M.F., Rice, B., Wu, J., de Castro Maciel, A., Tuladhar, S.M., Speller, E., McGettrick, J., et al. The role of fullerenes in the environmental stability of polymer:fullerene solar cells. Energy Environ. Sci. 11 (2018), 417–428, 10.1039/C7EE02983G.
Hagler, T.W., Pakbaz, K., Voss, K.F., Heeger, A.J., Enhanced order and electronic delocalization in conjugated polymers oriented by gel processing in polyethylene. Phys. Rev. B Condens. Matter 44 (1991), 8652–8666, 10.1103/PhysRevB.44.8652.
Upama, M.B., Wright, M., Puthen-Veettil, B., Elumalai, N.K., Mahmud, M.A., Wang, D., Chan, K.H., Xu, C., Haque, F., Uddin, A., Analysis of burn-in photo degradation in low bandgap polymer PTB7 using photothermal deflection spectroscopy. RSC Adv. 6 (2016), 103899–103904, 10.1039/C6RA23288D.
Weu, A., Kress, J.A., Paulus, F., Becker-Koch, D., Lami, V., Bakulin, A.A., Vaynzof, Y., Oxygen-induced doping as a degradation mechanism in highly efficient organic solar cells. ACS Appl. Energy Mater. 2 (2019), 1943–1950, 10.1021/acsaem.8b02049.
Wang, K., Chen, H., Li, S., Zhang, J., Zou, Y., Yang, Y., Interplay between intrachain and interchain excited states in donor–acceptor copolymers. J. Phys. Chem. B 125 (2021), 7470–7476, 10.1021/acs.jpcb.1c03989.
Thomas, T.H., Harkin, D.J., Gillett, A.J., Lemaur, V., Nikolka, M., Sadhanala, A., Richter, J.M., Armitage, J., Chen, H., McCulloch, I., et al. Short contacts between chains enhancing luminescence quantum yields and carrier mobilities in conjugated copolymers. Nat. Commun., 10, 2019, 2614, 10.1038/s41467-019-10277-y.
Thomas, T.H., Rivett, J.P.H., Gu, Q., Harkin, D.J., Richter, J.M., Sadhanala, A., Yong, C.K., Schott, S., Broch, K., Armitage, J., et al. Chain coupling and luminescence in high-mobility, low-disorder conjugated polymers. ACS Nano 13 (2019), 13716–13727, 10.1021/acsnano.9b07147.
Yan, M., Rothberg, L.J., Papadimitrakopoulos, F., Galvin, M.E., Miller, T.M., Spatially indirect excitons as primary photoexcitations in conjugated polymers. Phys. Rev. Lett. 72 (1994), 1104–1107, 10.1103/PhysRevLett.72.1104.
Frankevich, E.L., Lymarev, A.A., Sokolik, I., Karasz, F.E., Blumstengel, S., Baughman, R.H., Hörhold, H.H., Polaron-pair generation in poly(phenylene vinylenes). Phys. Rev. B Condens. Matter 46 (1992), 9320–9324, 10.1103/PhysRevB.46.9320.
Menke, S.M., Cheminal, A., Conaghan, P., Ran, N.A., Greehnam, N.C., Bazan, G.C., Nguyen, T.-Q., Rao, A., Friend, R.H., Order enables efficient electron-hole separation at an organic heterojunction with a small energy loss. Nat. Commun., 9, 2018, 277, 10.1038/s41467-017-02457-5.
Razzell-Hollis, J., Wade, J., Tsoi, W.C., Soon, Y., Durrant, J., Kim, J.-S., Photochemical stability of high efficiency PTB7:PC 70 BM solar cell blends. J. Mater. Chem. A 2 (2014), 20189–20195, 10.1039/C4TA05641H.
Wöpke, C., Göhler, C., Saladina, M., Du, X., Nian, L., Greve, C., Zhu, C., Yallum, K.M., Hofstetter, Y.J., Becker-Koch, D., et al. Traps and transport resistance are the next frontiers for stable non-fullerene acceptor solar cells. Nat. Commun., 13, 2022, 3786, 10.1038/s41467-022-31326-z.
Nikolka, M., Nasrallah, I., Rose, B., Ravva, M.K., Broch, K., Sadhanala, A., Harkin, D., Charmet, J., Hurhangee, M., Brown, A., et al. High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives. Nat. Mater. 16 (2017), 356–362, 10.1038/nmat4785.
Zhang, Q., Chen, Y., Liu, X., Fahlman, M., In situ near-ambient pressure X-ray photoelectron spectroscopy reveals the effects of water, oxygen and light on the stability of PM6:Y6 photoactive layers. J. Mater. Chem. C 11 (2023), 3112–3118, 10.1039/D2TC04378E.
Brinkmann, K.O., Becker, T., Zimmermann, F., Kreusel, C., Gahlmann, T., Theisen, M., Haeger, T., Olthof, S., Tückmantel, C., Günster, M., et al. Perovskite–organic tandem solar cells with indium oxide interconnect. Nature 604 (2022), 280–286, 10.1038/s41586-022-04455-0.
Gillett, A.J., Tonnelé, C., Londi, G., Ricci, G., Catherin, M., Unson, D.M.L., Casanova, D., Castet, F., Olivier, Y., Chen, W.M., et al. Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors. Nat. Commun., 12, 2021, 6640, 10.1038/s41467-021-26689-8.
Xiao, M., Carey, R.L., Chen, H., Jiao, X., Lemaur, V., Schott, S., Nikolka, M., Jellett, C., Sadhanala, A., Rogers, S., et al. Charge transport physics of a unique class of rigid-rod conjugated polymers with fused-ring conjugated units linked by double carbon-carbon bonds. Sci. Adv. 7 (2021), 5280–5308, 10.1126/sciadv.abe5280.
de Mello, J.C., Wittmann, H.F., Friend, R.H., An improved experimental determination of external photoluminescence quantum efficiency. Adv. Mater. 9 (1997), 230–232, 10.1002/adma.19970090308.
Stoll, S., Schweiger, A., EasySpin, a comprehensive software package for spectral simulation and analysis in EPR. J. Magn. Reson. 178 (2006), 42–55, 10.1016/j.jmr.2005.08.013.
Cui, L., Butler, H.J., Martin-Hirsch, P.L., Martin, F.L., Aluminium foil as a potential substrate for ATR-FTIR, transflection FTIR or Raman spectrochemical analysis of biological specimens. Anal. Methods 8 (2016), 481–487, 10.1039/C5AY02638E.
Jiang, Z., GIXSGUI: a MATLAB toolbox for grazing-incidence X-ray scattering data visualization and reduction, and indexing of buried three-dimensional periodic nanostructured films. J. Appl. Crystallogr. 48 (2015), 917–926, 10.1107/S1600576715004434.
Tran, V.A., Neese, F., Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. J. Chem. Phys., 153, 2020, 054105, 10.1063/5.0013799.
Neese, F., Wennmohs, F., Becker, U., Riplinger, C., The ORCA quantum chemistry program package. J. Chem. Phys., 152, 2020, 224108, 10.1063/5.0004608.
Thompson, A.P., Aktulga, H.M., Berger, R., Bolintineanu, D.S., Brown, W.M., Crozier, P.S., in ’t Veld, P.J., Kohlmeyer, A., Moore, S.G., Nguyen, T.D., et al. LAMMPS – a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun., 271, 2022, 108171, 10.1016/j.cpc.2021.108171.
Mayo, S.L., Olafson, B.D., Goddard, W.A., DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 94 (1990), 8897–8909, 10.1021/j100389a010.
Skånberg, R., Linares, M., König, C., Norman, P., Jönsson, D., Hotz, I., Ynnerman, A., VIA-MD: visual interactive analysis of molecular dynamics. MolVA '18: Proceedings of the Workshop on Molecular Graphics and Visual Analysis of Molecular Data, 2018, 19–27.
Skanberg, R., Falk, M., Linares, M., Ynnerman, A., Hotz, I., Tracking internal frames of reference for consistent molecular distribution functions. IEEE Trans. Vis. Comput. Graph. 28 (2022), 3126–3137, 10.1109/TVCG.2021.3051632.
Skånberg, R., Linares, M., König, C., Norman, P., Jönsson, D., Hotz, I., Ynnerman, A., VIA-MD: Visual Interactive Analysis of Molecular Dynamics. InMolVa@ EuroVis, 2018, 19, 10.2312/molva.20181102.
Lu, T., Chen, F., Multiwfn: a multifunctional wavefunction analyzer. J. Comput. Chem. 33 (2012), 580–592, 10.1002/jcc.22885.
Masood, T.B., Thygesen, S.S., Linares, M., Abrikosov, A.I., Natarajan, V., Hotz, I., Visual analysis of electronic densities and transitions in molecules. Comput. Graphics Forum 40 (2021), 287–298, 10.1111/cgf.14307.
