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Acenes

C Sutton, C Risko, J Bredas, Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes, CM 28, 3 (2016)

J E Anthony, The Larger Acenes: Versatile Organic Semiconductors, Angew Chem Int Ed 47, 452 (2008)


P Elsasser, T Schilling, Optimizing the structure of acene clusters, JCP 158, 124303 (2023) – xyz

X Cheng, M Wei, G Tian, Y Luo, W Hua, Vibrationally-Resolved X-ray Photoelectron Spectra of Six Polycyclic Aromatic Hydrocarbons from First-Principles Simulations, JPCA 126, 5582 (2022) – coo

M Asher, D Angerer, R Korobko, Y Diskin-Posner, D A Egger, O Yaffe, Anharmonic Lattice Vibrations in Small-Molecule Organic Semiconductors, AM 32, 1908028 (2020)

G Schweicher, G D'Avino, M T Ruggiero, D J Harkin, K Broch, D Venkateshvaran, G Liu, A Richard, C Ruzie, J Armstrong, A R Kennedy, K Shankland, K Takimiya, Y H Geerts, J A Zeitler, S Fratini, H Sirringhaus, Chasing the "Killer" Phonon Mode for the Rational Design of Low-Disorder, High-Mobility Molecular Semiconductors, AM 31, 1902407 (2019) – cif

N Dupuy, M Casula, Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study, JCP 148, 134112 (2018) – doi

S Rayne, K Forest, A comparison of density functional theory (DFT) methods for estimating the singlet-triplet (S0-T1) excitation energies of benzene and polyacenes, CTC 976, 105 (2011)

R S Sanchez-Carrera, P Paramonov, G M Day, V Coropceanu, J L Bredas, Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene, JACS 132, 14437 (2010)

Y Otsuka, M Tsukada, Theoretical Study of Crystal Structures and Energy Bands of Polyacene and Pentacene Derivatives, J Phys Soc Japan 78, 024713 (2009)

V K Thorsmolle, R D Averitt, J Demsar, D L Smith, S Tretiak, R L Martin, X Chi, B K Crone, A P Ramirez, A J Taylor, Morphology Effectively Controls Singlet-Triplet Exciton Relaxation and Charge Transport in Organic Semiconductors, PRL 102, 017401 (2009)

B Hajgato, D Szieberth, P Geerlings, F De Proft, M Deleuze, A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes, JCP 131, 224321 (2009)

B Hajgato, M S Deleuze, D J Tozer, F De Proft, A benchmark theoretical study of the electron affinities of benzene and linear acenes, JCP 129, 084308 (2008)

D Moran, A C Simmonett, F E Leach III, W D Allen, P Schleyer, H F Schaefer III, Popular Theoretical Methods Predict Benzene and Arenes To Be Nonplanar, JACS 128, 9342 (2006)

K Hannewald, V M Stojanovic, J M T Schellekens, P A Bobbert, G Kresse, J Hafner, Theory of polaron bandwidth narrowing in organic molecular crystals, PRB 69, 075211 (2004)

Y C Cheng, R J Silbey, D A da Silva Filho, J P Calbert, J Cornil, J L Bredas, Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation, JCP 118, 3764 (2003)

M S Deleuze, L Claes, E S Kryachko, J P Francois, Benchmark theoretical study of the ionization threshold of benzene and oligoacenes, JCP 119, 3106 (2003)