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Electronic properties

A Bajaj, H Kulik, Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error, JPCL 12, 3633 (2021)

A Punter, P Nava, Y Carissan, Pseudopotential-fragment spectroscopy for organic molecules and carbon allotropes, IJQC 120, e26180 (2020)

J Lee, M Head-Gordon, Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes, PCCP 21, 4763 (2019)

A L Botelho, Y Shin, J Liu, X Lin, Structure and Optical Bandgap Relationship of pi-Conjugated Systems, PLoS ONE 9, e86370 (2014)

C R Zhang, J S Sears, B Yang, S G Aziz, V Coropceanu, J L Bredas, Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals, JCTC 10, 2379 (2014)

T Korzdorfer, J S Sears, C Sutton, J L Bredas, Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length, JCP 135, 204107 (2011)

D Jacquemin, C Adamo, Bond length alternation of conjugated oligomers: wave function and DFT benchmarks, JCTC 7, 369 (2011)

D Zhang, Z Qu, C Liu, Y Jiang, Excitation energy calculation of conjugated hydrocarbons: A new Pariser-Parr-Pople model parameterization approaching CASPT2 accuracy, JCP 134, 024114 (2011)


M Rivera, M Dommett, A Sidat, W Rahim, R Crespo-Otero, fromage: A library for the study of molecular crystal excited states at the aggregate scale, JCC 41, 1045 (2020)