Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171

# Publications for Felix Plasser

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## Journal Articles

Zobel, JP, Heindl, M, Plasser, F, Mai, S, González, L (2021) Surface Hopping Dynamics on Vibronic Coupling Models, Accounts of Chemical Research, acs.accounts.1c00485, ISSN: 0001-4842. DOI: 10.1021/acs.accounts.1c00485.

Xu, H, Shaban, M, Wang, S, Alkayal, A, Liu, D, Kong, M, Plasser, F, Buckley, B, Iza, F (Accepted for publication) Oxygen Harvesting from Carbon Dioxide: Simultaneous Epoxidation and CO Formation, Chemical Science, ISSN: 2041-6520. DOI: 10.1039/d1sc04209b.

Epifanovsky, E, Gilbert, ATB, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, AF, Coons, MP, Dempwolff, AL, Gan, Z, Hait, D, Horn, PR, Jacobson, LD, Kaliman, I, Kussmann, J, Lange, AW, Lao, KU, Levine, DS, Liu, J, McKenzie, SC, Morrison, AF, Nanda, KD, Plasser, F, Rehn, DR, Vidal, ML, You, ZQ, Zhu, Y, Alam, B, Albrecht, BJ, Aldossary, A, Alguire, E, Andersen, JH, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, YA, Berquist, EJ, Burton, HGA, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, AD, Closser, KD, Cofer-Shabica, V, Dasgupta, S, De Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, PT, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, CE, Gulania, S, Gunina, AO, Hanson-Heine, MWD, Harbach, PHP, Hauser, A, Herbst, MF, Hernández Vera, M, Hodecker, M, Holden, ZC, Houck, S, Huang, X, Hui, K, Huynh, BC, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, JH, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, CM, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, KV, Lefrancois, D, Lehtola, S (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package, Journal of Chemical Physics, 155(8), ISSN: 0021-9606. DOI: 10.1063/5.0055522.

Szakács, Z, Glöcklhofer, F, Plasser, F, Vauthey, E (2021) Excited-state symmetry breaking in 9,10-dicyanoanthracene-based quadrupolar molecules: the effect of donor–acceptor branch length, Physical Chemistry Chemical Physics, 23(28), pp.15150-15158, ISSN: 1463-9076. DOI: 10.1039/d1cp02376d.

Rimmele, M, Nogala, W, Seif-Eddine, M, Roessler, MM, Heeney, M, Plasser, F, Glöcklhofer, F (2021) Functional group introduction and aromatic unit variation in a set of π-conjugated macrocycles: revealing the central role of local and global aromaticity, Organic Chemistry Frontiers, DOI: 10.1039/d1qo00901j.

Plasser, F (2021) Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons, Chemistry, 3(2), pp.532-549, DOI: 10.3390/chemistry3020038.

Plasser, F and Glöcklhofer, F (2021) Visualisation of chemical shielding tensors (VIST) to elucidate aromaticity and antiaromaticity, European Journal of Organic Chemistry, ejoc.202100352, ISSN: 1434-193X. DOI: 10.1002/ejoc.202100352.

Hunnisett, LM, Kelly, PF, Bleay, S, Plasser, F, King, R, McMurchie, B, Goddard, P (2021) Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents, The Journal of Chemical Physics, 154(12), pp.124313-124313, ISSN: 0021-9606. DOI: 10.1063/5.0040555.

Lachner, J, Martschini, M, Kalb, A, Kern, M, Marchhart, O, Plasser, F, Priller, A, Steier, P, Wieser, A, Golser, R (2021) Highly sensitive 26Al measurements by Ion-Laser-InterAction Mass Spectrometry, International Journal of Mass Spectrometry, 465, 116576, ISSN: 1387-3806. DOI: 10.1016/j.ijms.2021.116576.

Pei, Z, Ou, Q, Mao, Y, Yang, J, Lande, ADL, Plasser, F, Liang, W, Shuai, Z, Shao, Y (2021) Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies, The Journal of Physical Chemistry Letters, pp.2712-2720, ISSN: 1948-7185. DOI: 10.1021/acs.jpclett.1c00094.

Heshmatpour, C, Malevich, P, Plasser, F, Menger, M, Lambert, C, Sanda, F, Hauer, J (Accepted for publication) Annihilation Dynamics of Molecular Excitons Measured at a Single Perturbative Excitation Energy, The Journal of Physical Chemistry Letters, acs.jpclett.0c02141, ISSN: 1948-7185. DOI: 10.1021/acs.jpclett.0c02141.

Koleoso, OK, Turner, M, Plasser, F, Kimber, M (2020) A complementary approach to conjugated Ν-acyliminium formation through photoredox-catalyzed intermolecular radical addition to allenamides and allencarbamates, Beilstein Journal of Organic Chemistry, 16, pp.1983-1990, ISSN: 1860-5397. DOI: 10.3762/bjoc.16.165.

Lowe, J, Wright, L, Eremin, D, Burykina, J, Martens, J, Plasser, F, Ananikov, V, Bowers, J, Malkov, A (Accepted for publication) Solution processed CZTS solar cells using amine-thiol systems: understanding the dissolution process and device fabrication, Journal of Materials Chemistry C, ISSN: 2050-7526. DOI: 10.1039/d0tc00955e.

Sánchez-Murcia, PA, Perez, JJN, Plasser, F, Gonzalez, L (Accepted for publication) Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers, Chemical Science, ISSN: 2041-6520. DOI: 10.1039/d0sc01684e.

Jr, MP, Machado, FBC, Plasser, F, Aquino, A, Lischka, H (2020) A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene, Journal of Materials Chemistry C, 8(23), pp.7793-7804, ISSN: 2050-7526. DOI: 10.1039/c9tc06581d.

Lischka, H, Shepard, R, Müller, T, Szalay, PG, Pitzer, RM, Aquino, AJA, do Nascimento, MMA, Barbatti, M, Belcher, LT, Blaudeau, J-P, Borges, I, Brozell, SR, Carter, EA, Das, A, Gidofalvi, G, González, L, Hase, WL, Kedziora, G, Kertesz, M, Kossoski, F, Machado, FBC, Matsika, S, do Monte, SA, Nachtigallová, D, Nieman, R, Oppel, M, Parish, CA, Plasser, F, Spada, RFK, Stahlberg, EA, Ventura, E, Yarkony, DR, Zhang, Z (2020) The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry, Journal of Chemical Physics, 152(13), 134110, ISSN: 0021-9606. DOI: 10.1063/1.5144267.

Rupp, S, Plasser, F, Krewald, V (Accepted for publication) Multi-tier electronic structure analysis of Sita's Mo and W complexes capable of thermal or photochemical N2 splitting, European Journal of Inorganic Chemistry, ISSN: 1434-1948. DOI: 10.1002/ejic.201901304.

Plasser, F (2020) TheoDORE: a toolbox for a detailed and automated analysis of electronic excited state computations, Journal of Chemical Physics, 152(8), 084108, ISSN: 0021-9606. DOI: 10.1063/1.5143076.

Kimber, P and Plasser, F (Accepted for publication) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture, Physical Chemistry Chemical Physics, ISSN: 1463-9076. DOI: 10.1039/d0cp00369g.

Galván, IF, Vacher, M, Alavi, A, Angeli, C, Aquilante, F, Autschbach, J, Bao, JJ, Bokarev, SI, Bogdanov, NA, Carlson, RK, Chibotaru, LF, Creutzberg, J, Dattani, N, Delcey, MG, Dong, SS, Dreuw, A, Freitag, L, Frutos, LM, Gagliardi, L, Gendron, F, Giussani, A, Gonzalez, L, Grell, G, Guo, M, Hoyer, CE, Johansson, M, Keller, S, Knecht, S, Kovačević, G, Källman, E, Manni, GL, Lundberg, M, Ma, Y, Mai, S, Malhado, JP, Malmqvist, PA, Marquetand, P, Mewes, SA, Norell, J, Olivucci, M, Oppel, M, Phung, QM, Pierloot, K, Plasser, F, Reiher, M, Sand, AM, Schapiro, I, Sharma, P, Stein, CJ, Sørensen, LK, Truhlar, DG, Ugandi, M, Ungur, L, Valentini, A, Vancoillie, S, Veryazov, V, Weser, O, Wesolowski, TA, Widmark, P-O, Wouters, S, Zech, A, Zobel, JP, Lindh, R (2019) OpenMolcas: From source code to insight, Journal of Chemical Theory and Computation, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.9b00532.

Plasser, F, Mai, S, Fumanal, M, Gindensperger, E, Daniel, C, Gonzalez, L (2019) Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes, Journal of Chemical Theory and Computation, acs.jctc.9b00525, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.9b00525.

Glöcklhofer, F, Rosspeintner, A, Pasitsuparoad, P, Eder, S, Fröhlich, J, Angulo, G, Vauthey, E, Plasser, F (2019) Effect of symmetric and asymmetric substitution on the optoelectronic properties of 9,10-dicyanoanthracene, Molecular Systems Design & Engineering, DOI: 10.1039/c9me00040b.

Montanaro, S, Gillett, AJ, Feldmann, S, Evans, EW, Plasser, F, Friend, RH, Wright, IA (2019) Red-shifted delayed fluorescence at the expense of photoluminescence quantum efficiency – an intramolecular charge-transfer molecule based on a benzodithiophene-4,8-dione acceptor, Physical Chemistry Chemical Physics, 21(20), pp.10580-10586, ISSN: 1463-9076. DOI: 10.1039/c9cp02186h.

Mai, S, Atkins, AJ, Plasser, F, Gonzalez, L (2019) The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde, Journal of Chemical Theory and Computation, acs.jctc.9b00282, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.9b00282.

Plasser, F (2019) Visualisation of electronic excited-state correlation in real space, Chemphotochem, 3(9), pp.702-706, ISSN: 2367-0932. DOI: 10.1002/cptc.201900014.

Plasser, F, Gomez, S, Menger, MFSJ, Mai, S, Gonzalez, L (2019) Highly efficient surface hopping dynamics using a linear vibronic coupling model, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(1), pp.57-69, ISSN: 1463-9076. DOI: 10.1039/c8cp05662e.

Cardozo, TM, Galliez, AP, Borges, I, Plasser, F, Aquino, AJA, Barbatti, M, Lischka, H (Accepted for publication) Dynamics of benzene excimer formation from the parallel-displaced dimer, Physical Chemistry Chemical Physics, ISSN: 1463-9076. DOI: 10.1039/c8cp06354k.

Tromayer, M, Gruber, P, Rosspeintner, A, Ajami, A, Husinsky, W, Plasser, F, Gonzalez, L, Vauthey, E, Ovsianikov, A, Liska, R (2018) Wavelength-optimized two-photon polymerization using initiators based on multipolar aminostyryl-1,3,5-triazines, Scientific Reports, ISSN: 2045-2322. DOI: 10.1038/s41598-018-35301-x.

Menger, MFSJ, Plasser, F, Mennucci, B, González, L (2018) Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme, J Chem Theory Comput, DOI: 10.1021/acs.jctc.8b00763.

Lischka, H, Nachtigallová, D, Aquino, AJA, Szalay, PG, Plasser, F, Machado, FBC, Barbatti, M (2018) Multireference Approaches for Excited States of Molecules, Chem Rev, DOI: 10.1021/acs.chemrev.8b00244.

Fumanal, M, Plasser, F, Mai, S, Daniel, C, Gindensperger, E (2018) Interstate vibronic coupling constants between electronic excited states for complex molecules, Journal of Chemical Physics, ISSN: 0021-9606. DOI: 10.1063/1.5022760.

Mewes, SA, Plasser, F, Krylov, A, Dreuw, A (2018) Benchmarking excited-state calculations using exciton properties, Journal of Chemical Theory and Computation, 14(2), pp.710-725, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.7b01145.

Mai, S, Plasser, F, Dorn, J, Fumanal, M, Daniel, C, Gonzalez, L (2018) Quantitative wave function analysis for excited states of transition metal complexes, Coordination Chemistry Reviews, 361, pp.74-97, ISSN: 0010-8545. DOI: 10.1016/j.ccr.2018.01.019.

Stojanovic, L, Aziz, SG, Hilal, RH, Plasser, F, Niehaus, TA, Barbatti, M (2017) Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping, Journal of Chemical Theory and Computation, 13(12), pp.5846-5860, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.7b01000.

Plasser, F, Mewes, SA, Dreuw, A, González, L (2017) Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene, Journal of Chemical Theory and Computation, 13(11), pp.5343-5353, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.7b00718.

Mai, S, Plasser, F, Pabst, M, Neese, F, Köhn, A, González, L (2017) Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method, J Chem Phys, 147(18), p.184109, DOI: 10.1063/1.4999687.

Nogueira, JJ, Plasser, F, González, L (2017) Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis, Chemical Science, 8(8), pp.5682-5691, ISSN: 2041-6520. DOI: 10.1039/c7sc01600j.

Das, A, Muller, T, Plasser, F, Krisiloff, DB, Carter, EA, Lischka, H (2017) Local electron correlation treatment in extended multireference calculations: Effect of acceptor-donor substituents on the biradical character of the polycyclic aromatic hydrocarbon heptazethrene, Journal of Chemical Theory and Computation, 13(6), pp.2612-2622, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.7b00156.

Luzanov, AV, Plasser, F, Das, A, Lischka, H (2017) Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons, The Journal of Chemical Physics, 146(6), pp.064106-064106, ISSN: 0021-9606. DOI: 10.1063/1.4975196.

Kautny, P, Glocklhofer, F, Kader, T, Mewes, J-M, Stoger, B, Frohlich, J, Lumpi, D, Plasser, F (2017) Charge-transfer states in triazole linked donor-acceptor materials: Strong effects of chemical modification and solvation, Physical Chemistry Chemical Physics, 19(27), pp.18055-18067, ISSN: 1463-9076. DOI: 10.1039/c7cp01664f.

Holzer, B, Bintinger, J, Lumpi, D, Choi, C, Kim, Y, Stoger, B, Hametner, C, Marchetti-Deschmann, M, Plasser, F, Horkel, E, Kymissis, I, Frohlich, J (2017) Color fine-tuning of optical materials through rational design, ChemPhysChem, 18(5), pp.549-563, ISSN: 1439-4235. DOI: 10.1002/cphc.201601204.

Wiebeler, C, Plasser, F, Hedley, GJ, Ruseckas, A, Samuel, IDW, Schumacher, S (2017) Ultrafast electronic energy transfer in an orthogonal molecular dyad, Journal of Physical Chemistry Letters, 8(5), pp.1086-1092, DOI: 10.1021/acs.jpclett.7b00089.

Rosenau, T, Potthast, A, Zwirchmayr, NS, Hettegger, H, Plasser, F, Hosoya, T, Bacher, M, Krainz, K, Dietz, T (2017) Chromophores from hexeneuronic acids: identification of HexA-derived chromophores, Cellulose, 24(9), pp.3671-3687, ISSN: 0969-0239. DOI: 10.1007/s10570-017-1397-4.

Chopra, S and Plasser, F (2017) Uv absorption inmetal decorated boron nitride flakes: A theoretical analysis of excited states, Molecular Physics, 115(19), pp.2469-2477, ISSN: 0026-8976. DOI: 10.1080/00268976.2017.1324646.

Mewes, SA, Plasser, F, Dreuw, A (2017) Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory, Journal of Physical Chemistry Letters, 8(6), pp.1205-1210, DOI: 10.1021/acs.jpclett.7b00157.

Plasser, F and González, L (2016) Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps, The Journal of Chemical Physics, 145(2), pp.021103-021103, ISSN: 0021-9606. DOI: 10.1063/1.4958462.

Plasser, F (2016) Entanglement entropy of electronic excitations, The Journal of Chemical Physics, 144(19), pp.194107-194107, ISSN: 0021-9606. DOI: 10.1063/1.4949535.

Das, A, Müller, T, Plasser, F, Lischka, H (2016) Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study, The Journal of Physical Chemistry A, 120(9), pp.1625-1636, ISSN: 1089-5639. DOI: 10.1021/acs.jpca.5b12393.

Plasser, F, Ruckenbauer, M, Mai, S, Oppel, M, Marquetand, P, González, L (2016) Efficient and Flexible Computation of Many-Electron Wave Function Overlaps, Journal of Chemical Theory and Computation, 12(3), pp.1207-1219, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.5b01148.

Aquilante, F, Autschbach, J, Carlson, RK, Chibotaru, LF, Delcey, MG, De Vico, L, Fdez. Galván, I, Ferré, N, Frutos, LM, Gagliardi, L, Garavelli, M, Giussani, A, Hoyer, CE, Li Manni, G, Lischka, H, Ma, D, Malmqvist, PÅ, Müller, T, Nenov, A, Olivucci, M, Pedersen, TB, Peng, D, Plasser, F, Pritchard, B, Reiher, M, Rivalta, I, Schapiro, I, Segarra‐Martí, J, Stenrup, M, Truhlar, DG, Ungur, L, Valentini, A, Vancoillie, S, Veryazov, V, Vysotskiy, VP, Weingart, O, Zapata, F, Lindh, R (2016) Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table, Journal of Computational Chemistry, 37(5), pp.506-541, ISSN: 0192-8651. DOI: 10.1002/jcc.24221.

Mewes, SA, Mewes, J-M, Dreuw, A, Plasser, F (2016) Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations, Physical Chemistry Chemical Physics, 18(4), pp.2548-2563, ISSN: 1463-9076. DOI: 10.1039/c5cp07077e.

Marquetand, P, Nogueira, JJ, Mai, S, Plasser, F, Gonzalez, L (2016) Challenges in simulating light-induced processes in DNA, Molecules, 22(1), DOI: 10.3390/molecules22010049.

Kraner, S, Scholz, R, Plasser, F, Koerner, C, Leo, K (2015) Exciton size and binding energy limitations in one-dimensional organic materials, The Journal of Chemical Physics, 143(24), pp.244905-244905, ISSN: 0021-9606. DOI: 10.1063/1.4938527.

Mewes, SA, Plasser, F, Dreuw, A (2015) Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters, The Journal of Chemical Physics, 143(17), pp.171101-171101, ISSN: 0021-9606. DOI: 10.1063/1.4935178.

Plasser, F, Thomitzni, B, Bäppler, SA, Wenzel, J, Rehn, DR, Wormit, M, Dreuw, A (2015) Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation, Journal of Computational Chemistry, 36(21), pp.1609-1620, ISSN: 0192-8651. DOI: 10.1002/jcc.23975.

Georgieva, I, Aquino, AJA, Plasser, F, Trendafilova, N, Köhn, A, Lischka, H (2015) Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ* State, The Journal of Physical Chemistry A, 119(24), pp.6232-6243, ISSN: 1089-5639. DOI: 10.1021/acs.jpca.5b03282.

Plasser, F and Dreuw, A (2015) High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes, The Journal of Physical Chemistry A, 119(6), pp.1023-1036, ISSN: 1089-5639. DOI: 10.1021/jp5122917.

Baeppler, SA, Plasser, F, Wormit, M, Dreuw, A (2014) Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures, PHYSICAL REVIEW A, 90(5), ARTN 052521, ISSN: 2469-9926. DOI: 10.1103/PhysRevA.90.052521.

Mai, S, Müller, T, Plasser, F, Marquetand, P, Lischka, H, González, L (2014) Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods, The Journal of Chemical Physics, 141(7), pp.074105-074105, ISSN: 0021-9606. DOI: 10.1063/1.4892060.

Horn, S, Plasser, F, Müller, T, Libisch, F, Burgdörfer, J, Lischka, H (2014) A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory, Theoretical Chemistry Accounts, 133(8), 1511, ISSN: 1432-881X. DOI: 10.1007/s00214-014-1511-8.

Plasser, F, Wormit, M, Dreuw, A (2014) New tools for the systematic analysis and visualization of electronic excitations. I. Formalism, The Journal of Chemical Physics, 141(2), pp.024106-024106, ISSN: 0021-9606. DOI: 10.1063/1.4885819.

Plasser, F, Bäppler, SA, Wormit, M, Dreuw, A (2014) New tools for the systematic analysis and visualization of electronic excitations. II. Applications, The Journal of Chemical Physics, 141(2), pp.024107-024107, ISSN: 0021-9606. DOI: 10.1063/1.4885820.

Plasser, F, Crespo-Otero, R, Pederzoli, M, Pittner, J, Lischka, H, Barbatti, M (2014) Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study, Journal of Chemical Theory and Computation, 10(4), pp.1395-1405, ISSN: 1549-9618. DOI: 10.1021/ct4011079.

Cui, Z-H, Lischka, H, Mueller, T, Plasser, F, Kertesz, M (2014) Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2Complex, ChemPhysChem, 15(1), pp.165-176, ISSN: 1439-4235. DOI: 10.1002/cphc.201300784.

Barbatti, M, Ruckenbauer, M, Plasser, F, Pittner, J, Granucci, G, Persico, M, Lischka, H (2014) Newton‐ X : a surface‐hopping program for nonadiabatic molecular dynamics, WIREs Computational Molecular Science, 4(1), pp.26-33, ISSN: 1759-0876. DOI: 10.1002/wcms.1158.

Lumpi, D, Horkel, E, Plasser, F, Lischka, H, Fröhlich, J (2013) Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives, ChemPhysChem, 14(5), pp.1016-1024, ISSN: 1439-4235. DOI: 10.1002/cphc.201201006.

Panda, AN, Plasser, F, Aquino, AJA, Burghardt, I, Lischka, H (2013) Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations, The Journal of Physical Chemistry A, 117(10), pp.2181-2189, ISSN: 1089-5639. DOI: 10.1021/jp400372t.

Plasser, F, Pašalić, H, Gerzabek, MH, Libisch, F, Reiter, R, Burgdörfer, J, Müller, T, Shepard, R, Lischka, H (2013) The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons, Angewandte Chemie International Edition, 52(9), pp.2581-2584, ISSN: 1433-7851. DOI: 10.1002/anie.201207671.

Plasser, F and Lischka, H (2013) Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution, Photochemical & Photobiological Sciences, 12(8), pp.1440-1440, ISSN: 1474-905X. DOI: 10.1039/c3pp50032b.

Plasser, F, Granucci, G, Pittner, J, Barbatti, M, Persico, M, Lischka, H (2012) Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer, The Journal of Chemical Physics, 137(22), pp.22A514-22A514, ISSN: 0021-9606. DOI: 10.1063/1.4738960.

Plasser, F, Aquino, AJA, Hase, WL, Lischka, H (2012) UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions, The Journal of Physical Chemistry A, 116(46), pp.11151-11160, ISSN: 1089-5639. DOI: 10.1021/jp304725r.

Plasser, F and Lischka, H (2012) Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations, Journal of Chemical Theory and Computation, 8(8), pp.2777-2789, ISSN: 1549-9618. DOI: 10.1021/ct300307c.

Plasser, F, Barbatti, M, Aquino, AJA, Lischka, H (2012) Electronically excited states and photodynamics: a continuing challenge, Theoretical Chemistry Accounts, 131(1), 1073, ISSN: 1432-881X. DOI: 10.1007/s00214-011-1073-y.

Kungwan, N, Plasser, F, Aquino, AJA, Barbatti, M, Wolschann, P, Lischka, H (2012) The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study, Physical Chemistry Chemical Physics, 14(25), pp.9016-9016, ISSN: 1463-9076. DOI: 10.1039/c2cp23905a.

Plasser, F and Lischka, H (2011) Semiclassical dynamics simulations of charge transport in stacked π-systems, The Journal of Chemical Physics, 134(3), pp.034309-034309, ISSN: 0021-9606. DOI: 10.1063/1.3526697.

Plasser, F, Barbatti, M, Aquino, AJA, Lischka, H (2009) Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted, The Journal of Physical Chemistry A, 113(30), pp.8490-8499, ISSN: 1089-5639. DOI: 10.1021/jp9032172.

Aquino, AJA, Plasser, F, Barbatti, M, Lischka, H (2009) Ultrafast excited-state proton transfer processes: Energy surfaces and on-the-fly dynamics simulations, Croatica Chemica Acta, 82(1), pp.105-114, ISSN: 0011-1643.

## Conferences

Plasser, F (2021) Organisation of OpenMolcas Developers’ e-Meeting 2021. In OpenMolcas Developers’ e-Meeting 2021, Loughborough (Virtual).

Lischka, H, Aquino, AJA, Ruckenbauer, MM, Plasser, F, University Of Natural Resources, (2011) Simulation of defect transport in stacked π-systems. In , ACS National Meeting Book of Abstracts.

## Chapters

Plasser, F and Lischka, H (2020) Multi‐Reference Configuration Interaction. In Gonzalez, L and Lindh, R (ed) Quantum Chemistry and Dynamics of Excited States Methods and Applications, John Wiley & Sons, pp.277-297, ISBN: 9781119417750. DOI: 10.1002/9781119417774.ch9.

Mai, S, Plasser, F, Marquetand, P, Gonzalez, L (2018) General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics. In Attosecond Molecular Dynamics, RSC, pp.348-385, ISBN: 9781782629955.

Plasser, F, Aquino, AJA, Lischka, H, Nachtigallová, D (2014) Electronic Excitation Processes in Single-Strand and Double-Strand DNA: A Computational Approach. In Photoinduced Phenomena in Nucleic Acids II, Springer International Publishing, pp.1-37, DOI: 10.1007/128_2013_517.

## Posters

Plasser, F (2021) Automatic assignment of excited-state character from quantum chemistry computations, International Workshop on Charge Transport and Excited State Processes in Organic Materials.

Kimber, P and Plasser, F (2021) Towards an understanding of electronic excitations beyond the molecular orbital picture, Faraday Joint Interest Group Conference 2021.

Kimber, P, Wright, I, Plasser, F (2020) Exploring the excited state character of nitroarylcarbazole derivatives using wavefunction analysis, Modelling Photoinduced Processes in Moleular Systems (MPPM) Conference.

Kimber, P, Wright, I, Plasser, F (2020) Exploring the excited state character of nitroarylcarbazole derivatives using wavefunction analysis, Spectroscopy and Dynamics Group Meeting 2020.

Kimber, P and Plasser, F (Accepted for publication) Failure of the molecular orbital picture to predict delayed fluorescence, OpenMolcas Developers Meeting 2020.

## Presentations

Plasser, F (2021) Classification and Analysis of Excited-state Wavefunctions in Transition Metal Complexes, QBtopIC discussion session (online).

Plasser, F (2021) Tuning photophysical properties via excited-state aromaticity, Computational PhotoChemistry Online Meeting 2021 (online).

Plasser, F (2021) New Analysis Tools for Electronic Structure Computations: From Numbers to Chemical Insight, Seminar talk at Warwick Centre for Predictive Modelling (online).

Plasser, F (2021) New analysis tools for excited-state quantum chemistry: Turning numbers into chemical insight, Sheffield (virtual).

Plasser, F (2020) New Analysis Tools for Excited-State Quantum Chemistry: Turning Numbers into Chemical Insight, Virtual International Seminar on Theoretical Advancements (VISTA), online.

Plasser, F (2020) New analysis tools for excited-state quantum chemistry: Turning numbers in to chemical insight, RSC Faraday Division Online Symposium.

Plasser, F (2020) Transferable wavefunction analysis tools for post-processing excited-state computations, South Korea (online).

Plasser, F (2020) New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem, virtual.

Plasser, F (2020) Analysis of Excited-State Computations: Turning Numbers into Chemical Insight, Cardiff (virtually).

Plasser, F (2020) Wavefunction analysis in OpenMolcas: Fragment-based analysis and de-excitations, Stuttgart, Germany (virtual).

Plasser, F (2020) Understanding excited states of functional molecules beyond the molecular orbital picture, Imperial College, London.

Plasser, F (2020) Pushing the Limits of Photodynamics Simulations, Loughborough.

Plasser, F (2020) A toolbox for analysing structure-property relationships in functional molecules interacting with light, York.

Plasser, F (2019) Understanding electronic excitation energies within and beyond the molecular orbital picture, Groningen, Netherlands.

Plasser, F (2019) Analysis of Transition Metal Complex Excited States: Turning Numbers into Chemical Insight, Toulouse, France.

Plasser, F (2019) New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics, Montpellier, France.

Plasser, F (2019) New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics, Marseille, France.

Plasser, F (2019) Understanding ionic and covalent wavefunction character without valence bond theory, Warwick.

Plasser, F (2019) New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics, Nottingham.

Plasser, F (2018) Transition Metal Complex Excited States: Turning Numbers into Chemical Insight.

Plasser, F (2018) Analysis of Excited-State Computations: Turning Numbers into Chemical Insight, Liverpool.

Plasser, F (2018) The WFA module in MOLCAS: Turning numbers into chemical insight, Leuven, Belgium.

Plasser, F (Accepted for publication) New analysis tools for excited-state quantum chemistry: Turning numbers into chemical insight.

Plasser, F, Ciofini, I, Mai, S (Accepted for publication) QBtopIC: Classification and Analysis of Excited-state Wavefunctions in Transition Metal Complexes.

## Datasets

Plasser, F (Accepted for publication) Wigner distribution, 15 modes. DOI: 10.17028/rd.lboro.8063312.

Plasser, F (Accepted for publication) Wigner distribution all modes. DOI: 10.17028/rd.lboro.8063318.

Plasser, F (Accepted for publication) Dynamics: all states, 15 modes. DOI: 10.17028/rd.lboro.8063387.

Plasser, F (Accepted for publication) Dynamics: Singlet MLCT, 15 modes. DOI: 10.17028/rd.lboro.8075792.

Plasser, F (Accepted for publication) Dynamics: 1MLCT/3IL, 15 modes. DOI: 10.17028/rd.lboro.8075831.

Plasser, F (Accepted for publication) Dynamics: Triplet, 15 modes. DOI: 10.17028/rd.lboro.8075843.

Plasser, F (Accepted for publication) Dynamics: all states, all modes. DOI: 10.17028/rd.lboro.8075864.

Plasser, F (Accepted for publication) Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations". DOI: 10.17028/rd.lboro.11382459.

Kimber, P and Plasser, F (Accepted for publication) Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture". DOI: 10.17028/rd.lboro.11548560.

Lowe, J, Wright, L, Eremin, D, Burykina, J, Martens, J, Plasser, F, Ananikov, V, Bowers, J, Malkov, A (Accepted for publication) Supplementary Information files for Solution processed CZTS solar cells using amine-thiol systems: under-standing the dissolution process and device fabrication. DOI: 10.17028/rd.lboro.12815879.

Plasser, F (Accepted for publication) Research Data for "3D Visualisation of chemical shielding tensors (VIST) to elucidate local and global (anti)aromaticity". DOI: 10.17028/rd.lboro.13546826.

Plasser, F (Accepted for publication) Research Data for "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons". DOI: 10.17028/rd.lboro.14139824.

Pei, Z, Ou, Q, Mao, Y, Yang, J, de la Lande, A, Plasser, F, Liang, W, Shuai, Z, Shao, Y (Accepted for publication) Supplementary information files for Elucidating the electronic structure of a delayed fluorescence emitter via orbital interactions, excitation energy components, charge-transfer numbers, and vibrational reorganization energies. DOI: 10.17028/rd.lboro.14333447.

Plasser, F and Kimber, P (Accepted for publication) Research Data for "The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores". DOI: 10.17028/rd.lboro.15111870.

## Other

Rimmele, M, Nogala, W, Seif-Eddine, M, Roessler, MM, Heeney, M, Plasser, F, Glöcklhofer, F (2021) Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity, π-Conjugated macrocycles are molecules with unique properties that are increasingly exploited for applications and the question of whether they can sustain global aromatic or antiaromatic ring currents is particularly intriguing. However, there are only a small number of experimental studies that investigate how the properties of π-conjugated macrocycles evolve with systematic structural changes. Here, we present such a systematic experimental study of a set of [2.2.2.2]cyclophanetetraenes, all with formally Hückel antiaromatic ground states, and combine it with an in-depth computational analysis. The study reveals the central role of local and global aromaticity for rationalizing the observed optoelectronic properties, ranging from extremely large Stokes shifts of up to 1.6 eV to reversible fourfold reduction, a highly useful feature for charge storage/accumulation applications. A recently developed method for the visualization of chemical shielding tensors (VIST) is applied to provide unique insight into local and global ring currents occurring in different planes along the macrocycle. Conformational changes as a result of the structural variations can further explain some of the observations. The study contributes to the development of structure–property relationships and molecular design guidelines and will help to understand, rationalize, and predict the properties of other π-conjugated macrocycles.. DOI: 10.26434/chemrxiv.14485002.

Rosspeintner, A, Glöcklhofer, F, Pasitsuparoad, P, Eder, S, Fröhlich, J, Angulo, G, Vauthey, E, Plasser, F (Accepted for publication) Effect of Symmetric and Asymmetric Substitution on the Optoelectronic Properties of 9,10-Dicyanoanthracene, <div> <div> <div> <p>A set of substituted 9,10-dicyanoanthracenes (DCA) has been synthesized, their photophysical and electrochemical properties in liquid solution have been characterized and supplemented by high level ab initio quantum chemical calculations. Three different methoxy-group-containing substituents have been linked to the DCA core in a symmetric and asymmetric fashion to produce six different species with strong quadrupole and dipole moments, respectively. The major difference between the symmetrically and asymmetrically substituted species are the enhanced two-photon absorption intensities of the former. In most of the cases studied, the molecules show reasonably large optical transition probabilities. The fluorescence brightness of these substances makes them interesting objects for two-photon absorption applications. Additionally, all molecules can be both easily reduced and oxidized electrochemically and are therefore suitable for optoelectronic applications. </p> </div> </div> </div>. DOI: 10.26434/chemrxiv.7873298.

Rosspeintner, A, Glöcklhofer, F, Pasitsuparoad, P, Eder, S, Fröhlich, J, Angulo, G, Vauthey, E, Plasser, F (Accepted for publication) Effect of Symmetric and Asymmetric Substitution on the Optoelectronic Properties of 9,10-Dicyanoanthracene, A set of substituted 9,10-dicyanoanthracenes (DCA) has been synthesized, their photophysical and electrochemical properties in liquid solution have been characterized and supplemented by high level ab initio quantum chemical calculations. Three different methoxy-group-containing substituents have been linked to the DCA core in a symmetric and asymmetric fashion to produce six different species with strong quadrupole and dipole moments, respectively. The major difference between the symmetrically and asymmetrically substituted species are the enhanced two-photon absorption intensities of the former. In most of the cases studied, the molecules show reasonably large optical transition probabilities. The fluorescence brightness of these substances makes them interesting objects for two-photon absorption applications. Additionally, all molecules can be both easily reduced and oxidized electrochemically and are therefore suitable for optoelectronic applications.. DOI: 10.26434/chemrxiv.7873298.v1.

Plasser, F, Mai, S, Fumanal, M, Gindensperger, E, Daniel, C, Gonzalez, L (Accepted for publication) Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes, The reliability of different parameters in the surface hopping method is assessed for a vibronic coupling model of a challenging transition metal complex, where a large number of electronic states of different multiplicities are met within a small energy range. In particular, the effect of two decoherence correction schemes and of various strategies for momentum rescaling and treating frustrating hops during the dynamics is investigated and compared against an accurate quantum dynamics simulation. The results show that small differences in the surface hopping protocol can strongly affect the results. We find a clear preference for momentum rescaling along the nonadiabatic coupling vector and trace this effect back to an enhanced number of frustrated hops. Furthermore, reflection of the momentum after frustrated hops is shown to work better than to ignore the process completely. The study also highlights the importance of the decoherence correction but neither of the two methods employed, energy based decoherence and augmented fewest switches surface hopping, performs completely satisfactory. More generally, the study emphasises the importance of the often neglected parameters in surface hopping and shows that there is still need for simple, robust, and generally applicable correction schemes.. DOI: 10.26434/chemrxiv.8201621.v1.

Plasser, F, Mai, S, Fumanal, M, Gindensperger, E, Daniel, C, Gonzalez, L (Accepted for publication) Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes, The reliability of different parameters in the surface hopping method is assessed for a vibronic coupling model of a challenging transition metal complex, where a large number of electronic states of different multiplicities are met within a small energy range. In particular, the effect of two decoherence correction schemes and of various strategies for momentum rescaling and treating frustrating hops during the dynamics is investigated and compared against an accurate quantum dynamics simulation. The results show that small differences in the surface hopping protocol can strongly affect the results. We find a clear preference for momentum rescaling along the nonadiabatic coupling vector and trace this effect back to an enhanced number of frustrated hops. Furthermore, reflection of the momentum after frustrated hops is shown to work better than to ignore the process completely. The study also highlights the importance of the decoherence correction but neither of the two methods employed, energy based decoherence and augmented fewest switches surface hopping, performs completely satisfactory. More generally, the study emphasises the importance of the often neglected parameters in surface hopping and shows that there is still need for simple, robust, and generally applicable correction schemes.. DOI: 10.26434/chemrxiv.8201621.

Koleoso, K, Turner, M, Plasser, F, Kimber, M (Accepted for publication) Photoredox-Catalyzed Intermolecular Radical Addition to Allenamides: A Complementary Approach to Conjugated N-Acyliminium Formation, <div><div><div><p>An intermolecular radical addition, using photoredox catalysis, to allenamides is reported. This transformation synthesizes <i>N</i>-acyl-<i>N’</i>-aryl-<i>N</i>,<i>N’</i>-allylaminals, and proceeds by a conjugated <i>N</i>-acyliminium intermediate, that previously, has only been generated by electrophilic activation methods. The radical adds to the central carbon of the allene giving a conjugated <i>N</i>-acyliminium, that undergoes nucleophilic addition by arlyamines and alcohols.<b></b></p></div></div></div>. DOI: 10.26434/chemrxiv.9771986.

Koleoso, K, Turner, M, Plasser, F, Kimber, M (Accepted for publication) Photoredox-Catalyzed Intermolecular Radical Addition to Allenamides: A Complementary Approach to Conjugated N-Acyliminium Formation, An intermolecular radical addition, using photoredox catalysis, to allenamides is reported. This transformation synthesizes N-acyl-N’-aryl-N,N’-allylaminals, and proceeds by a conjugated N-acyliminium intermediate, that previously, has only been generated by electrophilic activation methods. The radical adds to the central carbon of the allene giving a conjugated N-acyliminium, that undergoes nucleophilic addition by arlyamines and alcohols.. DOI: 10.26434/chemrxiv.9771986.v1.

Plasser, F (Accepted for publication) TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations, The advent of ever more powerful excited-state electronic structure methods has lead to a tremendous increase in the predictive power of computation but it has also rendered the analysis of these computations more and more challenging and time-consuming. TheoDORE tackles this problem through providing tools for post-processing excited-state computations, which automate repetitive tasks and provide rigorous and reproducible descriptors. Interfaces are available for ten different quantum chemistry codes and a range of excited-state methods implemented therein. This article provides an overview of three popular functionalities within TheoDORE, a fragment-based analysis for assigning state character, the computation of exciton sizes for measuring charge transfer, and the natural transition orbitals used not only for visualisation but also for quantifying multiconfigurational character. Using the examples of an organic push-pull chromophore and a transition metal complex, it is shown how these tools can be used for a rigorous and automated assignment of excited-state character. In the case of a conjugated polymer, we venture beyond the limits of the traditional molecular orbital picture to uncover spatial correlation effects using electron-hole correlation plots and conditional densities.. DOI: 10.26434/chemrxiv.11395314.v1.

Plasser, F (Accepted for publication) TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations, <p>The advent of ever more powerful excited-state electronic structure methods has lead to a tremendous increase in the predictive power of computation but it has also rendered the analysis of these computations more and more challenging and time-consuming. TheoDORE tackles this problem through providing tools for post-processing excited-state computations, which automate repetitive tasks and provide rigorous and reproducible descriptors. Interfaces are available for ten different quantum chemistry codes and a range of excited-state methods implemented therein. This article provides an overview of three popular functionalities within TheoDORE, a fragment-based analysis for assigning state character, the computation of exciton sizes for measuring charge transfer, and the natural transition orbitals used not only for visualisation but also for quantifying multiconfigurational character. Using the examples of an organic push-pull chromophore and a transition metal complex, it is shown how these tools can be used for a rigorous and automated assignment of excited-state character. In the case of a conjugated polymer, we venture beyond the limits of the traditional molecular orbital picture to uncover spatial correlation effects using electron-hole correlation plots and conditional densities.</p>. DOI: 10.26434/chemrxiv.11395314.

Kimber, P and Plasser, F (Accepted for publication) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture, <pre><div><div><div><p>Tuning the energies of molecular excited states is a central research theme in modern chemistry with high relevance for optoelectronic applications and chemical synthesis. Whereas frontier orbitals have proven to be an intuitive and simple model in many cases, they can only provide a very rough approximation of the underlying wavefunctions. The purpose of this Perspective is to explore how our qualitative understanding of electronic excitation processes can be promoted beyond the molecular orbital picture by exploiting methods and insights from modern quantum chemistry. For this purpose, the physics of a correlated electron-hole pair is analysed in detail to show the origin of exchange repulsion and a dynamic Coulomb attraction, which determine its energy aside from the orbital energies. Furthermore, we identify and discuss the two additional effects of secondary orbital relaxation and de-excitations. Rules for reconstructing these four contributions from general excited-state computations are presented and their use is exem- plified in three case studies concerned with the relative ordering of the singlet and triplet ππ∗ and nπ∗ states of uracil, the large energetic differences between the first singlet and triplet states of the polyacenes, and the assignment of plasmonic states in octatetraene. Finally, we lay out some general ideas for how the knowledge gained could ultimately lead to new design principles for tuning molecular excitation energies as well as for diagnosing possible shortcomings of commonly used electronic structure methods.</p></div></div></div></pre>. DOI: 10.26434/chemrxiv.11559819.

Kimber, P and Plasser, F (Accepted for publication) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture, Tuning the energies of molecular excited states is a central research theme in modern chemistry with high relevance for optoelectronic applications and chemical synthesis. Whereas frontier orbitals have proven as an intuitive and simple model in many cases, they can only provide a very rough approximation of the underlying wavefunctions. The purpose of this Article is to explore how our qualitative understanding of electronic excitation processes can be promoted beyond the molecular orbital picture by exploiting methods and insights from modern quantum chemistry. For this purpose, the physics of a correlated electron-hole pair is analysed in detail to show the origin of exchange repulsion and a dynamic Coulomb attraction, which determine its energy aside from the orbital energies. Furthermore, we identify and discuss the two additional effects of secondary orbital relaxation and de-excitations. Rules for reconstructing these four contributions from general excited states computations are presented and their use is exemplified in three case studies. First, the relative ordering of the singlet and triplet ππ∗ and nπ∗ states of uracil is explained. Second, the large differences between the energies of the first singlet and triplet states of the polyacenes are examined. Third, the identification of plasmonic states in the case of octatetraene is explored. Finally, we lay out some general ideas for how the knowledge gained could ultimately lead to new design principles for tuning molecular excitation energies as well as for diagnosing possible shortcomings of commonly used electronic structure methods.. DOI: 10.26434/chemrxiv.11559819.v1.

Kimber, P and Plasser, F (Accepted for publication) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture, Tuning the energies of molecular excited states is a central research theme in modern chemistry with high relevance for optoelectronic applications and chemical synthesis. Whereas frontier orbitals have proven to be an intuitive and simple model in many cases, they can only provide a very rough approximation of the underlying wavefunctions. The purpose of this Perspective is to explore how our qualitative understanding of electronic excitation processes can be promoted beyond the molecular orbital picture by exploiting methods and insights from modern quantum chemistry. For this purpose, the physics of a correlated electron-hole pair is analysed in detail to show the origin of exchange repulsion and a dynamic Coulomb attraction, which determine its energy aside from the orbital energies. Furthermore, we identify and discuss the two additional effects of secondary orbital relaxation and de-excitations. Rules for reconstructing these four contributions from general excited-state computations are presented and their use is exem- plified in three case studies concerned with the relative ordering of the singlet and triplet ππ∗ and nπ∗ states of uracil, the large energetic differences between the first singlet and triplet states of the polyacenes, and the assignment of plasmonic states in octatetraene. Finally, we lay out some general ideas for how the knowledge gained could ultimately lead to new design principles for tuning molecular excitation energies as well as for diagnosing possible shortcomings of commonly used electronic structure methods.. DOI: 10.26434/chemrxiv.11559819.v2.

Kimber, P and Plasser, F Toward an understanding of electronic excitation energies beyond the molecular orbital picture,

Can we gain an intuitive understanding of excitation energies beyond the molecular picture?

. DOI: 10.1039/d0cp00369g.

Plasser, F and Glöcklhofer, F (Accepted for publication) Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity, Aromaticity is a central concept in chemistry, pervading areas from biochemistry to materials science. Recently, chemists also started to exploit intricate phenomena such as the interplay of local and global (anti)aromaticity or aromaticity in non-planar systems and three dimensions. These phenomena pose new challenges in terms of our fundamental understanding and the practical visualisation of aromaticity. To overcome these challenges, a method for the visualisation of chemical shielding tensors (VIST) is developed here that allows for a 3D visualisation with quantitative information about the local variations and anisotropy of the chemical shielding. After exemplifying the method in different planar hydrocarbons, we study two non-planar macrocycles to show the unique benefits of the VIST method for molecules with competing pi-conjugated systems and conclude with a norcorrole dimer showing clear evidence of through-space aromaticity. We believe that the VIST method will be a highly valuable addition to the computational toolbox.. DOI: 10.26434/chemrxiv.13580885.

Plasser, F and Glöcklhofer, F (Accepted for publication) 3D Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity, Aromaticity is a central concept in chemistry, pervading areas from biochemistry to materials science. Recently, synthetic chemists started to exploit more intricate phenomena such as the interplay of local and global (anti)aromaticity as well as aromaticity in non-planar systems and three dimensions. These phenomena pose new challenges in terms of our fundamental understanding and the practical visualisation of aromaticity, its local variations and anisotropy. To overcome these challenges, a method for the visualisation of chemical shielding tensors (VIST) is developed here. The VIST method is based on nucleus-independent chemical shifts but, in contrast to other methods, allows for a 3D visualisation with quantitative information about the local variations and anisotropy of the chemical shielding. The VIST method is exemplified in benzene to show its main properties, in phenanthrene to highlight various degrees of local aromaticity, and in cyclobuta[l]phenanthrene to illustrate the interplay between local aromaticity and antiaromaticity in its singlet ground state and Baird aromaticity in its triplet excited state.Subsequently, the interplay of local and global aromaticity is investigated in two non-planar macrocycles, paracyclophanetetraene and [8]cycloparaphenylene, exemplifying the unique benefits of the VIST method for studying (anti)aromaticity in molecules with competing $\pi$-conjugated systems aligned in different planes.Finally, a stacked norcorrole dimer is studied, showing clear evidence of through-space aromaticity. In summary, we believe that the VIST method will be a highly valuable addition to the computational toolbox of chemists studying (anti)aromaticity or considering it in their molecular design.. DOI: 10.26434/chemrxiv.13580885.v1.

Plasser, F and Glöcklhofer, F (Accepted for publication) Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity, Aromaticity is a central concept in chemistry, pervading areas from biochemistry to materials science. Recently, chemists also started to exploit intricate phenomena such as the interplay of local and global (anti)aromaticity or aromaticity in non-planar systems and three dimensions. These phenomena pose new challenges in terms of our fundamental understanding and the practical visualisation of aromaticity. To overcome these challenges, a method for the visualisation of chemical shielding tensors (VIST) is developed here that allows for a 3D visualisation with quantitative information about the local variations and anisotropy of the chemical shielding. After exemplifying the method in different planar hydrocarbons, we study two non-planar macrocycles to show the unique benefits of the VIST method for molecules with competing pi-conjugated systems and conclude with a norcorrole dimer showing clear evidence of through-space aromaticity. We believe that the VIST method will be a highly valuable addition to the computational toolbox.. DOI: 10.26434/chemrxiv.13580885.v2.

Plasser, F (Accepted for publication) Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons, Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four PAHs based on the biphenylene motif finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). These results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.. DOI: 10.26434/chemrxiv.14143730.

Plasser, F (Accepted for publication) Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons, Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four PAHs based on the biphenylene motif finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). These results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.. DOI: 10.26434/chemrxiv.14143730.v1.

Rimmele, M, Nogala, W, Seif-Eddine, M, Roessler, MM, Heeney, M, Plasser, F, Glöcklhofer, F (Accepted for publication) Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity, π-Conjugated macrocycles are molecules with unique properties that are increasingly exploited for applications and the question of whether they can sustain global aromatic or antiaromatic ring currents is particularly intriguing. However, there are only a small number of experimental studies that investigate how the properties of π-conjugated macrocycles evolve with systematic structural changes. Here, we present such a systematic experimental study of a set of [2.2.2.2]cyclophanetetraenes, all with formally Hückel antiaromatic ground states, and combine it with an in-depth computational analysis. The study reveals the central role of local and global aromaticity for rationalizing the observed optoelectronic properties, ranging from extremely large Stokes shifts of up to 1.6 eV to reversible fourfold reduction, a highly useful feature for charge storage/accumulation applications. A recently developed method for the visualization of chemical shielding tensors (VIST) is applied to provide unique insight into local and global ring currents occurring in different planes along the macrocycle. Conformational changes as a result of the structural variations can further explain some of the observations. The study contributes to the development of structure–property relationships and molecular design guidelines and will help to understand, rationalize, and predict the properties of other π-conjugated macrocycles.. DOI: 10.26434/chemrxiv.14485002.v1.

Kimber, P, Goddard, P, Wright, I, Plasser, F (Accepted for publication) The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores. DOI: 10.33774/chemrxiv-2021-b3jfg.

Pletzer, M, Plasser, F, Rimmele, M, Heeney, M, Glöcklhofer, F [2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p‑phenylene vinylene)s (PPVs), Background: Poly(p-phenylene vinylene)s (PPVs) and [2.2.2.2]paracyclophanetetraene (PCT) are both composed of alternating π-conjugated para-phenylene and vinylene units. However, while the former constitute a class of π-conjugated polymers that has been used in organic electronics for decades, the latter is a macrocycle that only recently revealed its potential for applications such as organic battery electrodes. The cyclic structure endows PCT with unusual properties, and further tuning of these may be required for specific applications. Methods: In this article, we adopt an approach often used for tuning the properties of PPVs, the introduction of alkoxy (or alkylthio) substituents at the phenylene units, for tuning the optoelectronic properties of PCT. The resulting methoxy- and methylthio-substituted PCTs, obtained by Wittig cyclisation reactions, are studied by UV-vis absorption, photoluminescence, and cyclic voltammetry measurements, and investigated computationally using the visualisation of chemical shielding tensors (VIST) method. Results: The measurements show that substitution leads to slight changes in terms of absorption/emission energies and redox potentials while having a pronounced effect on the photoluminescence intensity. The computations show the effect of the substituents on the ring currents and chemical shielding and on the associated local and global (anti)aromaticity of the macrocycles, highlighting the interplay of local and global aromaticity in various electronic states. Conclusions: The study offers interesting insights into the tuneability of the properties of this versatile class of π-conjugated macrocycles.. DOI: 10.12688/openreseurope.13723.1.

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