Publications

(26) B. R. Westbrook, and R. C. Fortenberry. "Anharmonic rotational and vibrational spectroscopic constants of NH₂CH₂OH." Vib. Spec., 2024. DOI: 10.1016/j.vibspec.2024.103690.

(25) A. R. Flint, B. R. Westbrook, and R. C. Fortenberry. "Theoretical Rotational and Vibrational Spectra Data for the Hypermagnesium Oxide Species Mg₂O and Mg₂O⁺." ChemPhysChem, 2024. DOI: 10.1002/cphc.202400479.

(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:

(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 D_3h 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:

(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:

(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:

(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