University of Missouri
29. Samsonova, I.; Tucker, G.B.; Alaal, N.; Brorsen, K.R. Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry. ACS Omega 2023 8, (5) 5033 https://pubs.acs.org/doi/10.1021/acsomega.2c07782
28. Wyatt, Q.K.; Brathwaite, K.G.; Ardiansyah, M.; Paranamana, N.C.; Brorsen, K.R.; Young. M.J. Mechanistic Insights into Oxidative Molecular Layer Deposition of Conjugated Polymers. Chem. Mater. 2023 35, (1) 154 https://doi.org/10.1021/acs.chemmater.2c02923
27. Fowler, D.; Brorsen, K.R. (T) Correction for Multicomponent Coupled Cluster Theory for a Single Quantum Proton. J. Chem. Theory Comput. 2022 18, (12) 7298 https://doi.org/10.1021/acs.jctc.2c00701
26. Gettler, R.C.; Alaal, N.; Brorsen, K.R., Young, M.Y. Effects of Interchain Crosslinking by Alkyl Dihalides on the Electrochemical Performance of Nanoscale Polypyrrole Films. Chem. Mater. 2022 34, (17) 8065 https://doi.org/10.1021/acs.chemmater.2c02225
25. Fajen, O.J.; Brorsen, K.R. Multicomponent MP4 and the Inclusion of Triple Excitations in Multicomponent Many-Body Methods. J. Chem. Phys. 2021, 155, (23) 234108 https://doi.org/10.1063/5.0071423
24. Alaal, N.; Brorsen, K.R. Multicomponent Heat-Bath Configuration Interaction with the Perturbative Correction for the Calculation of Protonic Excited States. J. Chem. Phys. 2021, 155, (23) 234107 https://doi.org/10.1063/5.0076006
23. Bhatty, A.U.; Brorsen, K.R. An alternative formulation of vibrational heat-bath configuration interaction. Mol. Phys. 2021, 119: 12 https://doi.org/10.1080/00268976.2021.1936250
22. Fajen, O.J.; Brorsen, K.R. Multicomponent CASSCF Revisited: Large Active Spaces are Needed for Qualitatively Accurate Protonic Densities. J. Chem. Theory Comput. 2021, 17, (2) 965. https://doi.org/10.1021/acs.jctc.0c01191
21. Ardiansyah, M.; Brorsen, K.R. Mixed Quantum-Classical Dynamics with Machine Learning-Based Potentials via Wigner Sampling. J. Phys. Chem. A 2020, 24, (44) 9326. https://doi.org/10.1021/acs.jpca.0c07376
20. Fajen, O.J.; Brorsen, K.R. Separation of Electron-Electron Correlation and Electron-Proton Correlation in Multicomponent Orbital-Optimized Perturbation Theory. J. Chem. Phys. 2020, 152, (19) 194107. https://doi.org/10.1063/5.0006743
19. Brorsen, K.R. Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration interaction. J. Chem. Theory Comput. 2020, 16, (4) 2379. https://doi.org/10.1021/acs.jctc.9b01273
18. Lesko, E.; Ardiansyah, M.; Brorsen, K.R. Vibrational Adaptive Sampling Configuration Interaction. J. Chem. Phys. 2019, 151, (16) 164103. https://doi.org/10.1063/1.5126510
17. Brorsen, K.R. Reproducing Global Potential Energy Surfaces with Continuous-Filter Convolutional Neural Networks. J. Chem. Phys. 2019, 150 (20), 204104. https://doi.org/10.1063/1.5093908
Prior to University of Missouri
16. Brorsen, K.R.; Schneider, P.E., Hammes-Schiffer, S. Alternative Forms and Transferability of Electron-Proton Correlation Functionals in Nuclear-Electronic Orbital Density Functional Theory. J. Chem. Phys. 2018, 149 (4), 044110. JCP Editors’ Pick Article
15. Yang, Y.; Brorsen, K.R.; Pak, M.V.; Culpitt, T.; Hammes-Schiffer, S. Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities. J. Chem. Phys. 2017, 147 (11), 114113.
14. Brorsen, K.R.; Yang, Y.; Hammes-Schiffer, S. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries. J. Phys. Chem. Lett. 2017, 8 (15), 3488-3493.
13. Culpitt, T.; Brorsen, K.R.; Hammes-Schiffer, S. Density Theory Embedding with the Orthogonality Constrained Basis Set Expansion Procedure. J. Chem. Phys. 2017, 146 (21), 211101. JCP Editors’ Pick Article
12. Brorsen, K. R.; Yang, Y.; Pak, M.V.; Hammes-Schiffer, S. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated? J. Phys. Chem. Lett. 2017, 8 (9), 2076-2081. Science Magazine Editors’ Choice Article
11. Brorsen, K. R.; Pak, M.V.; Hammes-Schiffer, S. Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework. J. Phys. Chem. A. 2016, 121 (2), 515-522.
10. Culpitt, T.; Brorsen, K. R.; Pak, M. V.; Hammes-Schiffer, S. Multicomponent Density Functional Theory Embedding Formulation. J. Chem. Phys. 2016, 145 (4), 044106.
9. Brorsen, K. R.; Sirjoosingh, A.; Pak, M. V.; Hammes-Schiffer, S. Nuclear-Electronic Orbital Reduced Explicitly Correlated Hartree-Fock Approach: Restricted Basis Sets and Open-Shell Systems. J. Chem. Phys. 2015, 142 (21), 214108.
8. Sirjoosingh, A.; Pak, M. V.; Brorsen, K. R.; Hammes-Schiffer, S. Quantum Treatment of Protons with the Reduced Explicitly Correlated Hartree-Fock Approach. J. Chem. Phys. 2015, 142 (21), 214107.
7. Pruitt, S. R.; Brorsen, K. R.; Gordon, M. S. Ab Initio Investigation of the Aqueous Solvation of the Nitrate Ion. Phys. Chem. Chem. Phys. 2015, 17 (40), 27027-27034.
6. Brorsen, K. R.; Willow, S. Y.; Xantheas, S. S.; Gordon, M. S. The Melting Temperature of Liquid Water with the Effective Fragment Potential. J. Phys. Chem. Lett. 2015, 6 (18), 3555-3559.
5. Pruitt, S. R.; Bertoni, C.; Brorsen, K. R.; Gordon, M. S. Efficient and Accurate Fragmentation Methods. Acc. Chem. Res. 2014, 47 (9), 2786-2794.
4. Brorsen, K. R.; Zahariev, F.; Nakata, H.; Fedorov, D. G.; Gordon, M. S. Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method. J. Chem. Theory Comput. 2014, 10 (12), 5297-5307.
3. Brorsen, K. R.; Pruitt, S. R.; Gordon, M. S. Surface Affinity of the Hydronium Ion: the Effective Fragment Potential and Umbrella Sampling. J. Phys. Chem. B 2014, 118 (49), 14382-14387.
2. Brorsen, K. R.; Minezawa, N.; Xu, F.; Windus, T. L.; Gordon, M. S. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. J. Chem. Theory Comput. 2012, 8 (12), 5008-5012.
1. Nagata, T.; Brorsen, K. R.; Fedorov, D. G.; Kitaura, K.; Gordon, M. S. Fully Analytic Energy Gradient in the Fragment Molecular Orbital Method. J. Chem. Phys. 2011, 134 (12), 124115.