Plasser, F and Matasović, L (2024) Research Data for "Classification and quantitative characterisation of the excited states of π-conjugated diradicals", DOI: 10.17028/rd.lboro.25379311.
Fukazawa, Y, Vaganov, V, Burykina, J, Fakhrutdinov, A, Safiullin, R, Plasser, F, Rubtsov, A, Ananikov, V, Malkov, A (2024) Supplementary information files for Mechanistic insight into Pd-catalyzed asymmetric alkylation of indoles with diazoesters employing bipyridine-N,N’-dioxides as chiral controllers, DOI: 10.17028/rd.lboro.24935835.
Plasser, F (2024) Computational Research Data for "Mechanistic Insight into Palladium-Catalyzed Asymmetric Alkylation of Indoles with Diazoesters Employing Bipyridine-N,N’-dioxides as Chiral Controllers", DOI: 10.17028/rd.lboro.19722937.
Ding, B, Bhosale, M, Bennett, TLR, Heeney, M, Plasser, F, Esser, B, Glöcklhofer, F (2024) Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material, Faraday Discussions, 250, pp.129-144, ISSN: 1359-6640. DOI: 10.1039/d3fd00145h.
Cho, HH, Congrave, DG, Gillett, AJ, Montanaro, S, Francis, HE, Riesgo-Gonzalez, V, Ye, J, Chowdury, R, Zeng, W, Etherington, MK, Royakkers, J, Millington, O, Bond, AD, Plasser, F, Frost, JM, Grey, CP, Rao, A, Friend, RH, Greenham, NC, Bronstein, H (2024) Suppression of Dexter transfer by covalent encapsulation for efficient matrix-free narrowband deep blue hyperfluorescent OLEDs, Nature Materials, ISSN: 1476-1122. DOI: 10.1038/s41563-024-01812-4.
Fukazawa, Y, Vaganov, V, Burykina, J, Fakhrutdinov, A, Safiullin, R, Plasser, F, Rubtsov, A, Ananikov, V, Malkov, A (2023) Mechanistic insight into palladium-catalyzed asymmetric alkylation of indoles with diazoesters employing bipyridine-N,N’-dioxides as chiral controllers, Advanced Synthesis & Catalysis, 366(1), pp.121-133, ISSN: 1615-4150. DOI: 10.1002/adsc.202300845.
do Monte, SA, Spada, RFK, Alves, RLR, Belcher, L, Shepard, R, Lischka, H, Plasser, F (2023) Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Qat Diagnostic, The Journal of Physical Chemistry A, 127(46), pp.9842-9852, ISSN: 1089-5639. DOI: 10.1021/acs.jpca.3c05559.
Li Manni, G, Fdez. Galván, I, Alavi, A, Aleotti, F, Aquilante, F, Autschbach, J, Avagliano, D, Baiardi, A, Bao, JJ, Battaglia, S, Birnoschi, L, Blanco-González, A, Bokarev, SI, Broer, R, Cacciari, R, Calio, PB, Carlson, RK, Carvalho Couto, R, Cerdán, L, Chibotaru, LF, Chilton, NF, Church, JR, Conti, I, Coriani, S, Cuéllar-Zuquin, J, Daoud, RE, Dattani, N, Decleva, P, de Graaf, C, Delcey, MG, De Vico, L, Dobrautz, W, Dong, SS, Feng, R, Ferré, N, Filatov, M, Gagliardi, L, Garavelli, M, González, L, Guan, Y, Guo, M, Hennefarth, MR, Hermes, MR, Hoyer, CE, Huix-Rotllant, M, Jaiswal, VK, Kaiser, A, Kaliakin, DS, Khamesian, M, King, DS, Kochetov, V, Krośnicki, M, Kumaar, AA, Larsson, ED, Lehtola, S, Lepetit, MB, Lischka, H, López Ríos, P, Lundberg, M, Ma, D, Mai, S, Marquetand, P, Merritt, ICD, Montorsi, F, Mörchen, M, Nenov, A, Nguyen, VHA, Nishimoto, Y, Oakley, MS, Olivucci, M, Oppel, M, Padula, D, Pandharkar, R, Phung, QM, Plasser, F, Raggi, G, Rebolini, E, Reiher, M, Rivalta, I, Roca-Sanjuán, D, Romig, T, Safari, AA, Sánchez-Mansilla, A, Sand, AM, Schapiro, I, Scott, TR, Segarra-Martí, J, Segatta, F, Sergentu, DC, Sharma, P, Shepard, R, Shu, Y, Staab, JK, Straatsma, TP, Sørensen, LK, Tenorio, BNC, Truhlar, DG, Ungur, L, Vacher, M, Veryazov, V (2023) The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, Journal of Chemical Theory and Computation, 19(20), pp.6933-6991, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.3c00182.
Kimber, P and Plasser, F (2023) Supplementary information files for Energy component analysis for electronically excited states of molecules: why the lowest excited state is not always the HOMO/LUMO transition, DOI: 10.17028/rd.lboro.24428161.
Plasser, F (2023) Research Data for "Reducing Undesired Solubility of Squarephaneic Tetraimide for Use as an Organic Battery Electrode Material", DOI: 10.17028/rd.lboro.23685903.
Plasser, F, Monte, S, Spada, R, Alves, R (2023) Research Data for "Quantification of the ionic character of multiconfigurational wave functions: the Qta diagnostic", DOI: 10.17028/rd.lboro.23941968.
Eder, S, Ding, B, Thornton, DB, Sammut, D, White, AJP, Plasser, F, Stephens, IEL, Heeney, M, Mezzavilla, S, Glöcklhofer, F (2023) Supplementary information for Squarephaneic tetraanhydride: a conjugated square‐shaped cyclophane for the synthesis of porous organic materials, DOI: 10.17028/rd.lboro.23978676.
Plasser, F and Turner, J (2023) Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions”, DOI: 10.17028/rd.lboro.22306207.
Shipton, ML, Jamion, FA, Wheeler, S, Riley, AM, Plasser, F, Potter, BVL, Butler, S (2023) Expedient synthesis and luminescence sensing of the inositol pyrophosphate cellular messenger 5-PP-InsP5, Chemical Science, 14(19), pp.4979-4985, ISSN: 2041-6520. DOI: 10.1039/d2sc06812e.
Kimber, P and Plasser, F (2023) Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition, Journal of Chemical Theory and Computation, 19(8), pp.2340-2352, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.3c00125.
Plasser, F and Do Casal, MT (2023) Research data underlying the manuscript "Classification of Doubly Excited Molecular Electronic States" by M. T. do Casal, J. M. Toldo, M. Barbatti and F. Plasser, DOI: 10.17028/rd.lboro.22303765.
Telles do Casal, M, Toldo, JM, Barbatti, M, Plasser, F (2023) Classification of Doubly Excited Molecular Electronic States, Chemical Science, ISSN: 2041-6520. DOI: 10.1039/d2sc06990c.
Bodman, S, Breen, C, Plasser, F, Butler, S (2023) Supplementary information files for Impact of varying the phenylboronic acid position in macrocyclic Eu(iii) complexes on the recognition of adenosine monophosphate, DOI: 10.17028/rd.lboro.22202935.
Plasser, F and Kimber, P (2023) Research data for “Excited-state energy component analysis for molecules – Why the lowest excited state is not always the HOMO-LUMO transition”, DOI: 10.17028/rd.lboro.21976340.
Kimber, P and Plasser, F (2023) Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition. DOI: 10.26434/chemrxiv-2023-qhgf7.
Bennett, TLR, Marsh, AV, Turner, JM, Plasser, F, Heeney, M, Glöcklhofer, F (2023) Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions, Molecular Systems Design & Engineering, 8(6), pp.713-720, DOI: 10.1039/d3me00045a.
Plasser, F (2022) Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5", DOI: 10.17028/rd.lboro.21666218.
Eder, S, Ding, B, Thornton, DB, Sammut, D, White, AJP, Plasser, F, Stephens, IEL, Heeney, M, Mezzavilla, S, Glöcklhofer, F (2022) Squarephaneic Tetraanhydride: A Conjugated Square‐Shaped Cyclophane for the Synthesis of Porous Organic Materials**, No description supplied. DOI: 10.1002/ange.202212623.
Fernandez-Mato, A, Halliwell, C, Dann, S, Ferrando-Soria, J, Plasser, F, Yendall, K, Ramos-Fernandez, EV, Vladisavljevic, G, Elsegood, M (2022) Supplementary Information files for Hierarchical assembly of a micro‐ and macroporous hydrogen‐bonded organic molecular framework with tailored single‐crystal size, DOI: 10.17028/rd.lboro.21445053.
Eder, S, Ding, B, Thornton, DB, Sammut, D, White, AJP, Plasser, F, Stephens, IEL, Heeney, M, Mezzavilla, S, Glöcklhofer, F (2022) Squarephaneic tetraanhydride: a conjugated square‐shaped cyclophane for the synthesis of porous organic materials, Angewandte Chemie International Edition, 61(48), e202212623, ISSN: 1433-7851. DOI: 10.1002/anie.202212623.
Braun, G, Jr, IB, Aquino, A, Lischka, H, Plasser, F, do Monte, SA, Ventura, E, Mukherjee, S, Barbatti, M (2022) Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states, The Journal of Chemical Physics, 157(15), 154305, ISSN: 0021-9606. DOI: 10.1063/5.0113908.
Barbatti, M, Bondanza, M, Crespo-Otero, R, Demoulin, B, Dral, PO, Granucci, G, Kossoski, F, Lischka, H, Mennucci, B, Mukherjee, S, Pederzoli, M, Persico, M, Jr, MP, Pittner, J, Plasser, F, Gil, ES, Stojanovic, L (2022) Newton-X platform: new software developments for surface hopping and nuclear ensembles, Journal of Chemical Theory and Computation, 18(11), pp.6851-6865, ISSN: 1549-9618. DOI: 10.1021/acs.jctc.2c00804.
Plasser, F (2022) Bridging between the magnetic and molecular orbital pictures of excited-state aromaticity.
Halliwell, C, Dann, S, Ferrando-Soria, J, Plasser, F, Yendall, K, Ramos-Fernandez, EV, Vladisavljevic, G, Elsegood, M, Fernandez-Mato, A (2022) Hierarchical assembly of a micro‐ and macroporous hydrogen‐bonded organic molecular framework with tailored single‐crystal size, Angewandte Chemie International Edition, 61(47), e202208677, ISSN: 1433-7851. DOI: 10.1002/anie.202208677.
do Casal, MT, Toldo, JM, Plasser, F, Barbatti, M (2022) Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion, Physical Chemistry Chemical Physics, 24(38), pp.23279-23288, ISSN: 1463-9076. DOI: 10.1039/d2cp03533b.
Bodman, S, Breen, C, Plasser, F, Butler, S (2022) Impact of varying the phenylboronic acid position in macrocyclic Eu(iii) complexes on the recognition of adenosine monophosphate, Organic Chemistry Frontiers, 9(20), pp.5494-5504, DOI: 10.1039/d2qo01067d.
Coles, SJ, Horton, PN, Kimber, P, Klooster, WT, Liu, P, Plasser, F, Smith, M, Tizzard, GJ (2022) Supplementary information files for Reversible P–P bond cleavage at an iridium(iii) metal centre, DOI: 10.17028/rd.lboro.20412246.
Plasser, F (2022) Computational Research Data for: "Impact of Varying the Phenylboronic Acid Position in Macrocyclic Eu(III) Complexes on the Recognition of Adenosine Monophosphate", DOI: 10.17028/rd.lboro.20214002.
Plasser, F (2022) Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials", DOI: 10.17028/rd.lboro.20180150.
Plasser, F (2022) Organisation of OpenMolcas Developers’ e-Meeting 2021. In OpenMolcas Developers’ e-Meeting 2021, Loughborough (Virtual).
Spada, RFK, Franco, MP, Nieman, R, Aquino, AJA, Shepard, R, Plasser, F, Lischka, H (2022) Spin-density calculation via the graphical unitary group approach, Molecular Physics, 121(11-12), e2091049, ISSN: 0026-8976. DOI: 10.1080/00268976.2022.2091049.
Plasser, F and Glöcklhofer, F (2022) Supplementary information files for Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity, DOI: 10.17028/rd.lboro.19794796.
Coles, SJ, Horton, PN, Kimber, P, Klooster, WT, Liu, P, Plasser, F, Smith, MB, Tizzard, GJ (2022) Reversible P–P bond cleavage at an iridium(iii) metal centre, Chemical Communications, ISSN: 1359-7345. DOI: 10.1039/d2cc00706a.
Pei, Z, Ou, Q, Mao, Y, Yang, J, de la Lande, A, Plasser, F, Liang, W, Shuai, Z, Shao, Y (2022) 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.
Pletzer, M, Plasser, F, Rimmele, M, Heeney, M, Glöcklhofer, F (2022) [2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p‑phenylene vinylene)s (PPVs), Open Research Europe, 1, pp.111-111, DOI: 10.12688/openreseurope.13723.2.
Bodman, S, Breen, C, Kirkland, S, Wheeler, S, Robertson, E, Plasser, F, Butler, S (2022) Sterically demanding macrocyclic Eu(iii) complexes for selective recognition of phosphate and real-time monitoring of enzymatically generated adenosine monophosphate, Chemical Science, 13(12), pp.3386-3394, ISSN: 2041-6520. DOI: 10.1039/d1sc05377a.
Plasser, F, Krylov, AI, Dreuw, A (2022) libwfa: Wavefunction analysis tools for excited and open‐shell electronic states, WIREs Computational Molecular Science, ISSN: 1759-0876. DOI: 10.1002/wcms.1595.
Plasser, F, Krylov, AI, Dreuw, A (2022) Supplementary Information Files for: libwfa: Wavefunction analysis tools for excited and open‐shell electronic states, DOI: 10.17028/rd.lboro.18599012.
Plasser, F (2021) Detailed Insight into Exciton Wavefunctions from Quantum Chemistry Computations.
Plasser, F (2021) Detailed Insight into Exciton Wavefunctions from Quantum Chemistry Computations.
Plasser, F (2021) Automated Assignment of Excited-State Characters and Deeper Insight into their Energies.
Plasser, F and Kimber, P (2021) 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.
Kimber, P, Goddard, P, Wright, IA, 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, Physical Chemistry Chemical Physics, ISSN: 1463-9076. DOI: 10.1039/d1cp03792g.
Plasser, F (2021) Tuning photophysical and electrochemical properties via aromaticity.
Plasser, F (2021) Tuning photophysical and electrochemical properties via aromaticity.
Plasser, F (2021) Computational Research Data for: "Sterically Demanding Macrocyclic Eu(III) Complexes for Selective Recognition of Phosphate and Adenosine Monophosphate", DOI: 10.17028/rd.lboro.16685125.
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.
Plasser, F, Ciofini, I, Mai, S (2021) QBtopIC: Classification and Analysis of Excited-state Wavefunctions in Transition Metal Complexes.
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.
Plasser, F (2021) Classification and Analysis of Excited-state Wavefunctions in Transition Metal Complexes.
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.
Kimber, P, Goddard, P, Wright, I, Plasser, F (2021) The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores. DOI: 10.26434/chemrxiv-2021-b3jfg.
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.
Plasser, F (2021) Tuning photophysical properties via excited-state aromaticity.
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.
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,
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) Research Data for "Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity", DOI: 10.17028/rd.lboro.14500482.
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,
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.
Plasser, F (2021) New Analysis Tools for Electronic Structure Computations: From Numbers to Chemical Insight.
Plasser, F (2021) New analysis tools for excited-state quantum chemistry: Turning numbers into chemical insight.
Plasser, F (2021) 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.
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.
Kimber, P and Plasser, F (2021) Towards an understanding of electronic excitations beyond the molecular orbital picture, Faraday Joint Interest Group Conference 2021.
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.
Plasser, F (2021) Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons,
Plasser, F (2021) Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons,
Plasser, F (2021) New analysis tools for excited-state quantum chemistry: Turning numbers into chemical insight.
Plasser, F and Glöcklhofer, F (2021) Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity,
Plasser, F and Glöcklhofer, F (2021) Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity,
Plasser, F and Glöcklhofer, F (2021) 3D Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity,
Plasser, F (2021) 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 (2020) New Analysis Tools for Excited-State Quantum Chemistry: Turning Numbers into Chemical Insight.
Plasser, F (2020) New analysis tools for excited-state quantum chemistry: Turning numbers in to chemical insight.
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.
Plasser, F (2020) Transferable wavefunction analysis tools for post-processing excited-state computations.
Plasser, F (2020) New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem.
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.
Lowe, J, Wright, L, Eremin, D, Burykina, J, Martens, J, Plasser, F, Ananikov, V, Bowers, J, Malkov, A (2020) 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.
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.
Plasser, F (2020) Analysis of Excited-State Computations: Turning Numbers into Chemical Insight.
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.
Plasser, F (2020) Wavefunction analysis in OpenMolcas: Fragment-based analysis and de-excitations.
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) Understanding excited states of functional molecules beyond the molecular orbital picture.
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.
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 and Plasser, F (2020) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture,
Kimber, P and Plasser, F (2020) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture,
Kimber, P and Plasser, F (2020) Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture,
Kimber, P and Plasser, F (2020) Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture", DOI: 10.17028/rd.lboro.11548560.
Kimber, P, Wright, I, Plasser, F (2020) Exploring the excited state character of nitroarylcarbazole derivatives using wavefunction analysis, Spectroscopy and Dynamics Group Meeting 2020.
Plasser, F (2020) Pushing the Limits of Photodynamics Simulations.
Plasser, F (2020) A toolbox for analysing structure-property relationships in functional molecules interacting with light.
Plasser, F (2019) TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations,
Plasser, F (2019) TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations,
Plasser, F (2019) Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations", DOI: 10.17028/rd.lboro.11382459.
Plasser, F (2019) Understanding electronic excitation energies within and beyond the molecular orbital picture.
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.
Koleoso, K, Turner, M, Plasser, F, Kimber, M (2019) Photoredox-Catalyzed Intermolecular Radical Addition to Allenamides: A Complementary Approach to Conjugated N-Acyliminium Formation,
Koleoso, K, Turner, M, Plasser, F, Kimber, M (2019) Photoredox-Catalyzed Intermolecular Radical Addition to Allenamides: A Complementary Approach to Conjugated N-Acyliminium Formation,
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.
Plasser, F (2019) Dynamics: all states, 15 modes, DOI: 10.17028/rd.lboro.8063387.
Plasser, F (2019) Dynamics: Singlet MLCT, 15 modes, DOI: 10.17028/rd.lboro.8075792.
Plasser, F (2019) Dynamics: 1MLCT/3IL, 15 modes, DOI: 10.17028/rd.lboro.8075831.
Plasser, F (2019) Dynamics: Triplet, 15 modes, DOI: 10.17028/rd.lboro.8075843.
Plasser, F (2019) Dynamics: all states, all modes, DOI: 10.17028/rd.lboro.8075864.
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.
Plasser, F (2019) Analysis of Transition Metal Complex Excited States: Turning Numbers into Chemical Insight.
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,
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,
Plasser, F (2019) Wigner distribution, 15 modes, DOI: 10.17028/rd.lboro.8063312.
Plasser, F (2019) Wigner distribution all modes, DOI: 10.17028/rd.lboro.8063318.
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) New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics.
Plasser, F (2019) New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics.
Rosspeintner, A, Glöcklhofer, F, 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,
Rosspeintner, A, Glöcklhofer, F, 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,
Plasser, F (2019) Understanding ionic and covalent wavefunction character without valence bond theory.
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.
Plasser, F (2019) New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics.
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.
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 (2018) Transition Metal Complex Excited States: Turning Numbers into Chemical Insight.
Plasser, F (2018) Analysis of Excited-State Computations: Turning Numbers into Chemical Insight.
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.
Plasser, F (2018) The WFA module in MOLCAS: Turning numbers into chemical insight.
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), ISSN: 0021-9606. DOI: 10.1063/1.4958462.
Plasser, F (2016) Entanglement entropy of electronic excitations, The Journal of Chemical Physics, 144(19), 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)
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), 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), 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), 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), 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), 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, 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 K2TCNE2 Complex, 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‐
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, ISBN: 9783319132716. DOI: 10.1007/128_2013_517.
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.1440-1452, ISSN: 1474-905X. DOI: 10.1039/c3pp50032b.
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, 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), 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.
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.
Plasser, F and Lischka, H (2011) Semiclassical dynamics simulations of charge transport in stacked π-systems, The Journal of Chemical Physics, 134(3), 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.
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.Kimber, P and Plasser, F (Accepted for publication) Failure of the molecular orbital picture to predict delayed fluorescence, OpenMolcas Developers Meeting 2020.
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),
Rehman, U and Plasser, F (Accepted for publication) Luminescent Europium Complexes for Chasing Biomolecules.