Before University of Pittsburgh

(Asterisks imply co-first authorship)

27. J. Troß, J. Arias-Martinez, K. Carter-Fenk, N. Cole-Filipiak, P. Schrader, L. McCaslin, M. Head-Gordon, and K. Ramasesha. Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5 J. Am. Chem. Soc. 146, 22711-22723 (2024)

26. K. Carter-Fenk, J. Shee, and M. Head-Gordon. Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory J. Chem. Phys. 159, 171104:1–8 (2023) (Editor’s Pick)

25. K. Carter-Fenk, M. Liu, L. Pujal, M. Loipersberger, M. Tsanai, R. M. Vernon, J. D. Forman-Kay, M. Head-Gordon, F. Heidar-Zadeh, and T. Head-Gordon. The energetic origin of pi-pi contacts in proteins J. Am. Chem. Soc. 145, 24836–24851 (2023)

24. M. Carillo, D. Marasinghe, E. Feeley, K. Sobie, R. Zarzycki, K. Carter-Fenk, C. Fenk, and M. Tubergen. A theoretical and microwave spectroscopic characterization of cyclobutenone: Planar or puckered? J. Phys. Chem. A 127, 9082–9087 (2023)

23. K. Carter-Fenk and M. Head-Gordon. Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy J. Chem. Phys. 158, 234108:1–14 (2023)

22. J. Tross∗, K. Carter-Fenk∗, N. Cole-Filipiak, P. Schrader, M. Word, L. McCaslin, M. Head-Gordon, and K. Ramasesha. Excited state dynamics during primary C-I homolysis in acetyl iodide revealed by ultrafast core-level spectroscopy J. Phys. Chem. A 18, 4103–4114 (2023)

21. K. Carter-Fenk, B. A. Johnson, J. M. Herbert, G. K. Schenter, and C. J. Mundy. Birth of the Hydrated Electron via Charge-Transfer to Solvent Excitation of Aqueous Iodide J. Phys. Chem. Lett. 14, 870–878 (2023); Erratum

20. K. Carter-Fenk and M. Head-Gordon. On the Choice of Reference Orbitals for Linear-Response Calculations of Solution-Phase K-Edge X-Ray Absorption Spectra Phys. Chem. Chem. Phys. 24, 26170–26179 (2022)

19. K. Carter-Fenk, L. A. Cunha, J. E. Arias-Martinez and M. Head-Gordon. Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States J. Phys. Chem. Lett. 13, 9664–9672 (2022)

18. D. Hait, K. Oosterbaan, K. Carter-Fenk, and M. Head-Gordon. Computing X-ray absorption spectra from linear-response particles atop optimized holes J. Chem. Phys. 156, 201104:1–9 (2022)

17. K. Carter-Fenk and J. M. Herbert. Appraisal of Dispersion Damping Functions for the Effective Fragment Potential Method Mol. Phys. 121, e2055504:1–9 (2022)

16. K. Carter-Fenk, K. U. Lao, and J. M. Herbert. Predicting and Understanding Noncovalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory Acc. Chem. Res. 54, 3679–3690 (2021)

15. E. Epifanovsky et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package J. Chem. Phys. 155, 084801:1–59 (2021)

14. K. Carter-Fenk, C. J. Mundy, and J. M. Herbert. Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding J. Chem. Theory Comput. 17, 4195–4210 (2021)

13. K. A. Carter-Fenk∗, K. Carter-Fenk∗, M. E. Fiamingo, H. C. Allen, and J. M. Herbert. Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfaces Chem. Sci. 12, 8320–8332 (2021) (Part of the 2021 Chemical Science HOT Article Collection)

12. J. M. Herbert and K. Carter-Fenk. Electrostatics, charge-transfer, and the nature of the halide–water hydrogen bond J. Phys. Chem. A 125, 1243–1256 (2021)

11. K. Carter-Fenk, J. M. Herbert. Reinterpreting π-stacking Phys. Chem. Chem. Phys. 22, 24870–24886 (2020) (See our cover art)

10. Z. Yu, Z. Thompson, S. Behnke, K. Fenk, D. Huang, H. Shafaat, and J. A. Cowan. Metalloglycosidase Mimics: Oxidative Cleavage of Saccharides Promoted by Multinuclear Copper Complexes under Physiological Conditions Inorg. Chem. 59, 11218–11222 (2020)

9. K. Carter-Fenk and J. M. Herbert. State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions J. Chem. Theory Comput. 16, 5067–5082 (2020)

8. K. Carter-Fenk and J. M. Herbert. Electrostatics does not dictate the slip-stacked arrangement of aromatic π-π interactions Chem. Sci. 11, 6758–6765 (2020)

7. T. Jadoon, K. Carter-Fenk, M. B. A. Siddique, J. M. Herbert, R. Hussain, S. Iqbal, J. Iqbal, and K. Ayub. Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study J. Mol. Liq. 297, 111902 (2020)

6. A. Ashraf, K. Carter-Fenk, J. M. Herbert, B. Farooqi, U. Farooq, and K. Ayub. Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study J. Phys. Chem. C 49, 29556–29570 (2019)

5. K.-Y. Liu, K. Carter-Fenk, and J. M. Herbert. Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory J. Chem. Phys. 151, 031102 (2019)

4. K. Carter-Fenk, K. U. Lao, K.-Y. Liu, and J. M. Herbert. Accurate and efficient ab initio calculations for supramolecular complexes: symmetry-adapted perturbation theory with many-body dispersion J. Phys. Chem. Lett. 10, 2706–2714 (2019)

3. Z. Yu, K. Fenk, D. Huang, S. Sen, and J. A. Cowan. Rapid telomere reduction in cancer cells induced by G-quadruplex-targeting copper complexes J. Med. Chem. 62, 5040–5048 (2019)

2. A. Yamada, Q. Feng, A. Hoskins, K. D. Fenk, and B. Dunietz. Achieving predictive description of molecular conductance by using a range-separated hybrid functional Nano. Lett. 16, 6092–6098 (2016)

1. J. Li, S. A. Pearson, K. D. Fenk, and J. A. Cowan. Glutathione-coordinated [2Fe-2S] cluster is stabilized by intramolecular salt bridges J. Biol. Inorg. Chem. 20, 1221–1227 (2015)