1. Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors

J. Lee, X. Feng, L. A. Cunha, J. F. Gonthier, E. Epifanovsky, and M. Head-Gordon.

J. Chem. Theory. Comput. 2021, 17, 3372.

2. Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach

J. Lee, F. D. Malone, M. A. Morales, D. R. Reichman.

J. Chem. Theory. Comput. 2021, 17, 3372.

3. A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

J. Lee, M. A. Morales, and F. D. Malone.

J. Chem. Phys. 2021, 154, 064109.

4. Making Many-Body Interactions Nearly Pairwise Additive: The Polarized Many-Body Expansion Approach

S. P. Veccham, J. Lee, and M. Head-Gordon.

J.Chem. Phys. 2019, 151, 194101.

5. An auxiliary-field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

J. Lee, F. D. Malone, and M. A. Morales.

J. Chem. Phys. 2019, 151, 064122.

1. Compressing many-body fermion operators under unitary constraints
   N. C. Rubin, J. Lee, R. Babbush

2. Unbiasing Fermionic Quantum Monte Carlo with a Quantum Computer
   W. J. Huggins*, B. A. O'Gorman, N. C. Rubin, D. R. Reichman, R. Babbush, J. Lee* (accepted in Nature)

3. What the foundations of quantum computer science teach us about chemistry
   J. R. McClean, N. C. Rubin, J. Lee, M. P. Harrigan, T. E. O'Brien, R. Babbush, W. J. Huggins, H.-Y. Huang

J. Chem. Phys. 2021, 155, 150901.

4. Virtual Distillation for Quantum Error Mitigation
   W. J. Huggins, S. McArdle, T. E. O’Brien, J. Lee, N. C. Rubin, S. Boixo, K. B. Whaley, R. Babbush, J. R. McClean.

Accepted in Phys. Rev. X.

5. Even more efficient quantum computations of chemistry through tensor hypercontraction

J. Lee*, D. W. Berry*, C. Gidney, W. J. Huggins, J. R. McClean, N. Wiebe, R. Babbush.

PRX Quantum. 2021, 2, 030305.

6. A non-orthogonal variational quantum eigensolver

W. J. Huggins, J. Lee, U. Baek, B. O'Gorman, and K. B. Whaley.

New J. Phys. 2020, 22, 073009.

7. Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

J. Lee*, W. J. Huggins*, M. Head-Gordon, and K. B. Whaley.

J. Chem.Theory Comput. 2018, 15, 311-324.

1. Constrained-Path Auxiliary-Field Quantum Monte Carlo for Coupled Electrons and Phonons

J. Lee, S. Zhang, and D. R. Reichman.

Phys. Rev. B. 2021, 103, 115123.

1. Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species

T. Stauch, B. Ganoe, J. Wong, J. Lee, A. Rettig, J. Liang, J. Li, E. Epifanovsky, T. Head-Gordon, M. Head-Gordon

Mol. Phys. 2021 e1990426.

2. Exploring the Limits of Second- and Third-Order Møller–Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals

M. Loipersberger, L. W. Bertels, J. Lee, M. Head-Gordon

J. Chem. Theory Comput. 2021, 17, 5582.

3. Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?
   L. A. Cunha, J. Lee, D. Hait, C. W. McCurdy, M. Head-Gordon.

J. Chem. Phys. 2021, 155, 014309.

4. Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
   J. Shee, M. Loipersberger, D. Hait, J. Lee, M. Head-Gordon.

J. Chem. Phys. 2021, 154, 194109.

5. Polishing the Gold Standard: The Role of Orbital Choice in CCSD (T) Vibrational Frequency Prediction

L. W. Bertels, J. Lee, and M. Head-Gordon.

J. Chem. Theory Comput. 2021, 17, 742.

6. A nonperturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

S. P. Veccham, J. Lee, Y. Mao, P. R. Horn, and M. Head-Gordon.

Physical Chemistry Chemical Physics, 2021, 23, 928-943.

7. Stochastic Resolution-of-the-Identity Auxiliary-Field Quantum Monte Carlo: Scaling Reduction without Overhead

J. Lee and D. R. Reichman.

J. Chem.Phys. 2020, 153, 044131. (Editor's Pick)

8. The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

J. Lee, F. D. Malone, and D. R. Reichman.

J. Chem. Phys. 2020, 153, 126101.

9. Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex

J. Lee, F. D. Malone, and M. A. Morales.

J. Chem. Theory Comput. 2020, 16, 3019-3027.

10. Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

J. Lee, L. Lin, and M. Head-Gordon.

J. Chem. Theory Comput. 2019, 16, 243-263.

11. Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

J. Lee, D. W. Small, and M. Head-Gordon.

J. Chem. Phys. 151 2019, 214103.

12. Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2 and Pyridine and Imidazole

M. Loipersberger, J. Lee, Y. Mao, A. K. Das, K. Ikeda, J. Thirman, T. Head-Gordon, and M. Head-Gordon.

J. Phys. Chem. A, 2019, 123, 9621-9633.

13. Kohn-sham density functional theory with complex, spin-restricted orbitals: Accessing a new class of densities without the symmetry dilemma

J. Lee, L. W. Bertels, D. W. Small, and M. Head-Gordon

Phys. Rev. Lett. 2019, 123, 113001. (arXiv:1904.08093)

14. Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions

L. W. Bertels, J. Lee, and M. Head-Gordon.

J.Phys. Chem. Lett. 2019, 10, 4170-4176.

15. Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory

J. Lee and M. Head-Gordon.

J. Chem. Phys. 2019, 150, 244106.

16. Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes

J. Lee and M. Head-Gordon.

Phys. Chem. Chem. Phys. 2019, 21, 4763-4778. (2019 PCCP HOT Articles)

17. Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet

J. Lee, D. W. Small, and M. Head-Gordon.

J. Chem. Phys. 2018, 149, 244121.

18. Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers

J. Lee and M. Head-Gordon.

J. Chem. Theory Comput. 2018, 14, 5203-5219.

19. Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

J. Lee, D. W. Small, E. Epifanovsky, and M. Head-Gordon.

J. Chem. Theory Comput. 2017, 13, 602-615.

20. A deterministic alternative to the full configuration interaction quantum Monte Carlo method

N. M. Tubman, J. Lee, T. Y. Takeshita, M. Head-Gordon, and K. B. Whaley.

J. Chem. Phys. 2016, 145, 044112.

21. Embedded Mean-Field Theory

M. E. Fornace*, J. Lee*, K. Miyamoto*, F. R. Manby, and T. F. Miller.

J. Chem. Theory Comput. 2015, 11, 568-580.

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, et al.

J. Chem. Phys. 2021, 155, 084801.

2. QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

P. R. C. Kent, A. Annaberdiyev, A. Benali, M. C. Bennett, E. J. L. Borda, P. Doak, H. Hao, K. D. Jordan, J. T. Krogel, I.Kylänpää, J. Lee, Y. Luo, F. D. Malone, C. A. Melton, L. Mitas, M. A. Morales, E. Neuscamman, F. A. Reboredo, B.Rubenstein, K. Saritas, S. Upadhyay, G. Wang, S. Zhang, L. Zhao

J. Chem. Phys. 2020, 152, 174105. (Editor's Pick)

1. Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment

J. Lee, D. Lee, A. Kocherzhenko, L. Greenman, D. T. Finley, M. B. Francis, and K. B. Whaley.

J. Phys. Chem. B, 2018, 122, 12292-12301. (Supplementary Cover Article)

2. Adsorption of Carbon Tetrahalides on Coronene and Graphene

M. Ha, D. Y. Kim, N. Li, J. M. L. Madridejos, I. K. Park, I. S. Youn, J. Lee, C. Baig, M. Filatov, S. K. Min, and et al.

J. Phys. Chem. C, 2017, 121, 14968-14974.

3. Halogen-π Interactions between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T)

I. S. Youn, D. Y. Kim, W. J. Cho, J. M. L. Madridejos, H. M. Lee, M. Ko laski, J. Lee, C. Baig, S. K. Shin, M. Filatov, and et al.

J. Phys. Chem. A, 2016, 120, 9305-9314.

4. Limit of Metastability for Liquid and Vapor Phases of Water

W. J. Cho, J. Kim, J. Lee, T. Keyes, J. E. Straub, and K. S. Kim.

Phys. Rev. Lett. 2014,112, 157802.

5. Host-Guest Chemistry in the Gas Phase: Complex Formation with 18-Crown-6 Enhances Helicity of Alanine-Based Peptides

J. Y. Ko, S. W. Heo, J. H. Lee, H. B. Oh, H. Kim, and H. I. Kim.

J. Phys. Chem. A, 2011, 115, 14215-14220.