Publications

(24) A. G. Watrous, B. R. Westbrook, and R. C. Fortenberry. "On the detectability of interstellar diaminomethane ((NH2)2CH2) ." Mon. Not. Royal Astron. Soc., 2024. DOI: 10.1093/mnras/stad3938.

(23) B. R. Westbrook, and R. C. Fortenberry. "High throughput anharmonic vibrational and rotational spectral computations." Ann. Rep. Comput. Chem., 2023. DOI: 10.1016/bs.arcc.2023.10.005.

(22) B. R. Westbrook, and R. C. Fortenberry. "Taming Semi-Empirical Methods for PAHs and Vibrational Spectra." J. Molec. Spectrosc., 2023. DOI: 10.1016/j.jms.2023.111846.

(21) A. G. Watrous, B. R. Westbrook, and R. C. Fortenberry. "The Performance of Hybrid and F12*/F12c Explicitly Correlated Coupled Cluster Methods for Use in Anharmonic Vibrational Frequency Computations." Int. J. Quantum Chem., 2023. DOI: 10.1002/qua.27225.

(20) B. R. Westbrook and R. C. Fortenberry. "pbqff: Push-Button Quartic Force Fields." J. Chem. Theory Comput., 2023. DOI: 10.1021/acs.jctc.3c00129. Cover Art: pbqff: Push-Button Quartic Force Fields cover

(19) A. R. Flint, A. G. Watrous, B. R. Westbrook, D. J. Patel, and R. C. Fortenberry. "Gas-Phase Formation and Spectroscopic Characterization of the Disubstituted Cyclopropenylidenes c-C3(C2H)2, c-C3(CN)2, and c-C3(C2H)(CN)." Astron. Astrophys., 2023. DOI: 10.1051/0004-6361/202245643.

(18) O. G. Haney, B. R. Westbrook, T. J. Santaloci, and R. C. Fortenberry. "Red-Shifting the Excitation Energy of Carbonic Acid Clusters Via Nonminimum Structures." J. Phys. Chem. A, 2023. DOI: 10.1021/acs.jpca.2c07589.

(17) C. M. Sehring, C. Z. Palmer, B. R. Westbrook, and R. C. Fortenberry. "The Spectral Features and Detectability of Small, Cyclic Silicon Carbide Clusters." Front. Astron. Space Sci. - Astrochemistry, 2022. DOI: 10.3389/fspas.2022.1074879.

(16) B. R. Westbrook, J. P. Layfield, T. J. Lee, and R. C. Fortenberry. "Reparameterized Semi-Empirical Methods for Computing Anharmonic Vibrational Frequencies of Multiply-Bonded Hydrocarbons." Electronic Structure, 2022. DOI: 10.1088/2516-1075/aca458.

(15) A. G. Watrous, B. R. Westbrook, and R. C. Fortenberry. "Theoretical Spectra and Energetics for c-C3HC2H, l-C5H2, and Bipyramidal D3h C5H2." Front. Astron. Space Sci. - Astrochemistry, 2022. DOI: 10.3389/fspas.2022.1051535.

(14) B. R. Westbrook, G. M. Beasley, and R. C. Fortenberry. "Polycyclic Aliphatic Hydrocarbons: Is Tetrahedrane Present in UIR Spectra?." PCCP, 2022. DOI: 10.1039/D2CP01103D.

(13) K. N. Poland, B. R. Westbrook, D. H. Magers, R. C. Fortenberry, and S. R. Davis. "Benzvalyne: Real or Imaginary?." J. Chem. Phys., 2022. DOI: 10.1063/5.0077033.

(12) B. R. Westbrook and R. C. Fortenberry. "Anharmonic Vibrational Frequencies of Water Borane and Associated Molecules." Molecules, 2021. DOI: 10.3390/molecules26237348.

(11) A. G. Watrous, B. R. Westbrook, and R. C. Fortenberry. "F12-TZ-cCR: A Methodology for Faster and Still Highly-Accurate Quartic Force Fields." J. Phys. Chem. A, 2021. DOI: 10.1021/acs.jpca.1c08355. Cover Art: F12-TZ-cCR: A Methodology for Faster and Still Highly-Accurate Quartic Force Fields cover

(10) B. R. Westbrook, D. J. Patel, J. D. Dallas, G. C. Swartzfager, T. J. Lee, and R. C. Fortenberry. "Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C3HX, X=F,Cl,CN)." J. Phys. Chem. A, 2021. DOI: 10.1021/acs.jpca.1c06576. Cover Art: Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C<sub>3</sub>HX, X=F,Cl,CN) cover

(9) A. G. Watrous, B. R. Westbrook, M. C. Davis, and R. C. Fortenberry. "Vibrational and Rotational Spectral Data for Possible Interstellar Detection of AlH3OH2, SiH3OH, and SiH3NH2." Mon. Not. Royal Astron. Soc., 2021. DOI: 10.1093/mnras/stab2683.

(8) M. B. Gardner, B. R. Westbrook, R. C. Fortenberry, and T. J. Lee. "Highly-Accurate Quartic Force Fields for the Prediction of Anharmonic Rotational Constants and Fundamental Vibrational Frequencies." Spectrochim. Acta A, 2021. DOI: 10.1016/j.saa.2020.119184.

(7) B. R. Westbrook, E. M. Valencia, S. C. Rushing, G. S. Tschumper, and R. C. Fortenberry. "Anharmonic Vibrational Frequencies of Ammonia Borane (BH3NH3)." J. Chem. Phys., 2021. DOI: 10.1063/5.0040050.

(6) J. D. Dallas, B. R. Westbrook, and R. C. Fortenberry. "Anharmonic Vibrational Frequencies and Spectroscopic Constants for the Detection of Ethynol in Space." Front. Astron. Space Sci. - Astrochemistry, 2021. DOI: 10.3389/fspas.2020.626407.

(5) M. B. Gardner, B. R. Westbrook, and R. C. Fortenberry. "Spectral Characterization for Small Clusters of Silicon and Oxygen: SiO2, SiO3, Si2O3, Si2O4." Planet. Space Sci., 2020. DOI: 10.1016/j.pss.2020.105076.

(4) B. R. Westbrook, W. A. Del Rio, T. J. Lee, and R. C. Fortenberry. "Overcoming the Out-of-Plane Bending Issue in an Aromatic Hydrocarbon: The Anharmonic Vibrational Frequencies of c-(CH)C3H2+." PCCP, 2020. DOI: 10.1039/D0CP01889A.

(3) B. R. Westbrook and R. C. Fortenberry. "Anharmonic Frequencies of (MO)2 & Related Hydrides for M = Mg, Al, Si, P, S, Ca, & Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides." J. Phys. Chem. A, 2020. DOI: 10.1021/acs.jpca.0c01609. Cover Art: Anharmonic Frequencies of (MO)<sub>2</sub> & Related Hydrides for M = Mg, Al, Si, P, S, Ca, & Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides cover

(2) R. C. Fortenberry, Tarek Trabelsi, B. R. Westbrook, W. A. Del Rio, and J. S. Francisco. "Communication: Molecular Oxygen Generation from the Reaction of Water Cations with Oxygen Atoms." J. Chem. Phys., 2019. DOI: 10.1063/1.5102073.

(1) B. R. Westbrook, K. D. Dreux, G. S. Tschumper, J. S. Francisco, and R. C. Fortenberry. "Binding of the Atomic Cations Hydrogen through Argon to Water and Hydrogen Sulfide." PCCP, 2018. DOI: 10.1039/C8CP05378B.

Key: Undergraduate Author, High School Author