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Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals
Cheng-Wei Ju, Yili Shen, Ethan J. French, Jun Yi, Hongshan Bi, Aaron Tian and Zhou Lin The Journal of Physical Chemistry A 128(12) 2457 (2024) https://doi.org/10.1021/acs.jpca.3c07437
Cavity Ring-Down Spectroscopy of Anthracene, 9-Methylanthracene, and 2-Methylanthracene in Supersonic Expansion
Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules
Tamar Stein, Partha P. Bera, Timothy J. Lee and Martin Head-Gordon Physical Chemistry Chemical Physics 22(36) 20337 (2020) https://doi.org/10.1039/D0CP03350B
Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers
Structure, Ionization, and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHmq+ (n = 1–5, m = 1–4, q = 0–3)
Juan P. Sánchez, Néstor F. Aguirre, Sergio Díaz-Tendero, Fernando Martín and Manuel Alcamí The Journal of Physical Chemistry A 120(4) 588 (2016) https://doi.org/10.1021/acs.jpca.5b10143
Characterization of the Azirinyl Cation and Its Isomers
Sara I. L. Kokkila Schumacher, Partha P. Bera and Timothy J. Lee The Journal of Physical Chemistry A 120(8) 1275 (2016) https://doi.org/10.1021/acs.jpca.5b12373
INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF
AND
AND THEIR FORMATION PATHWAYS
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C4H2+, C6H2+ and C6H4+ and their formation paths from acetylene and its fragments
Partha P. Bera, Roberto Peverati, Martin Head-Gordon and Timothy J. Lee Physical Chemistry Chemical Physics 17(3) 1859 (2015) https://doi.org/10.1039/C4CP04480K
Formation and Stability of C6H3+ Isomers
Roberto Peverati, Partha P. Bera, Timothy J. Lee and Martin Head-Gordon The Journal of Physical Chemistry A 118(43) 10109 (2014) https://doi.org/10.1021/jp5081862
Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers
Partha P. Bera, Martin Head-Gordon and Timothy J. Lee The Journal of Chemical Physics 139(17) (2013) https://doi.org/10.1063/1.4826138
Chemistry of HCNH+: mechanisms, structures, and relevance to Titan’s atmosphere