Publications

 

While at Clemson

  • Lara, A. O.;Talbot, J.J.; Wang Z.; Head-Gordon M.; “An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations.” J. Chem. Theory Comput. 22, 7, 3327-3340 (2026).

 

Prior to Clemson

  • Talbot, J.J.*; Cheshire, T.P.; Cotton, S.J.; Houle F.A.; Head-Gordon, M.; “The Role of Spin-Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes.” J. Phys. Chem. A 128, 7830–7832 (2024).
  • Chakraborty, R.; Talbot, J.J.; Shen, H.; Yabuuchi, Y.; Carsch, K. M.; Jiang, H.; Furukawa, H.; Long, J. R.; Head-Gordon, M.; “Quantum Chemical Modeling of Hydrogen Binding in Metal–Organic Frameworks: Validation, Insight, Predictions and Challenges.” Phys. Chem. Chem. Phys. 26, 6490 (2024).
  • Yang, E.L.; Talbot, J.J.; Spencer, R.J.; Steele, R.P.; “Pitfalls in the n-Mode Representation of Vibrational Potentials.” J. Chem. Phys. 159, 204104 (2023).
  • Talbot, J.J.*; Arias-Martinez, J.E.; Cotton, S.J.; Head-Gordon, M.; “Fantastical Excited State Optimized Structures and Where to Find Them.” J. Chem. Phys. Commun. 159, 171102 (2023).
  • Yang, E.L.; Spencer, R.J.; Zhanserkeev, A.A.; Talbot, J.J.; Steele, R.P.; “Accelerating and Stabilizing the Convergence of Vibrational Self-Consistent Field Calculations via vDIIS” J. Chem. Phys. 159, 084103 (2023).
  • Talbot, J.J.*; Chakraborty, R.; Shen, H.; Head-Gordon, M.; “A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics” J. Phys. Chem. Lett. 14, 5432–5440 (2023).
  • Hoberg, C.; Talbot J.J.; Ockelmann, T.; DasMahanta, D.; Head-Gordon, M.; Havenith, M.; “Caught in the Act: Real-Time Observation of Solvent Response in Excited-State Proton Transfer” Chem. Sci. 14, 4048–4058 (2023).
  • Talbot, J.J.*; Head-Gordon, M.; Cotton S.J.; “The Symmetric Quasi-Classical Model Using on-the-fly TDDFT within TDA” Mol. Phys. 7–8, e2153751 (2022).
  • Talbot, J.J.*; Head-Gordon, M.; Miller, W.H.; Cotton S.J.; “Dynamic Signatures of Electronically Nonadiabatic Coupling in Sodium Hydride.” Phys. Chem. Chem. Phys. 24, 4820–4831 (2022).
  • Zhanserkeev, A.A.; Talbot, J.J.; Steele, R.P.; “Adiabatic Molecular Orbital Tracking in ab initio Molecular Dynamics” J. Chem. Theory Comput. 17, 4675–4685 (2021).
  • Riera, M.*; Talbot, J.J.*; Steele, R.P.; Paesani, F.; “Infrared Signatures of Isomer Selectivity in Cs⁺(H₂O)₃” J. Chem. Phys. 154, 044306 (2020).
  • Talbot, J.J.*; Yang, N.*; Huang, M.*; et al.; “Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in Iodide-Water Complex” J. Phys. Chem. A 124, 2991–3001 (2020).
  • Cheng, X.; Talbot, J.J.; Steele, R.P.; “Tuning Vibrational Mode Localization with Frequency Windowing” J. Chem. Phys. 145, 124112 (2016).
  • Talbot, J.J.*; Cheng, X.; Herr, J.D.; Steele, R.P.; “Vibrational Signatures of Electronic Properties in Oxidized Water” J. Am. Chem. Soc. 138, 11936–11945 (2016).
  • Talbot, J.*; LeBohec, S.; Mishchenko, E.G.; “Suppression of Diffusion of Hydrogen Adatoms on Graphene” Phys. Rev. B 93, 115402 (2016).
  • Floris, S.D.*; Talbot, J.J.*; Wilkinson, M.J.; Herr, J.D.; Steele, R.P.; “Quantum Molecular Motion in Ion-Radical Complex” Phys. Chem. Chem. Phys. 18, 27450–27459 (2016).
  • Herr, J.D.; Talbot, J.; Steele, R.P.; “Structural Progression in Clusters of Ionized Water” J. Phys. Chem. A 119, 752–766 (2015).
  • LeBohec, S.; Talbot, J.; Mishchenko, E.G.; “Attraction–Repulsion Transition in Graphene Adatom Interactions” Phys. Rev. B 89, 045433 (2014).

* indicates first author contribution

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