| A deterministic alternative to the full configuration interaction quantum Monte Carlo method NM Tubman, J Lee, TY Takeshita, M Head-Gordon, KB Whaley The Journal of chemical physics 145 (4), 044112, 2016 | 162 | 2016 |
| Generalized unitary coupled cluster wave functions for quantum computation J Lee, WJ Huggins, M Head-Gordon, KB Whaley Journal of chemical theory and computation 15 (1), 311-324, 2018 | 104 | 2018 |
| Embedded mean-field theory ME Fornace*, J Lee*, K Miyamoto*, FR Manby, TF Miller Journal of Chemical Theory and Computation, 2015 | 76 | 2015 |
| Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes J Lee, DW Small, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 13 (2), 602-615, 2017 | 51 | 2017 |
| Regularized orbital-optimized second-order Møller–Plesset perturbation theory: A reliable fifth-order-scaling electron correlation model with orbital energy dependent regularizers J Lee, M Head-Gordon Journal of chemical theory and computation 14 (10), 5203-5219, 2018 | 42 | 2018 |
| A non-orthogonal variational quantum eigensolver WJ Huggins, J Lee, U Baek, B O’Gorman, KB Whaley New Journal of Physics 22 (7), 073009, 2020 | 28 | 2020 |
| Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized … J Lee, M Head-Gordon The Journal of chemical physics 150 (24), 244106, 2019 | 27 | 2019 |
| Distinguishing artificial and essential symmetry breaking in a single determinant: Approach and application to the C 60, C 36, and C 20 fullerenes J Lee, M Head-Gordon Physical Chemistry Chemical Physics 21 (9), 4763-4778, 2019 | 27 | 2019 |
| QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ... The Journal of chemical physics 152 (17), 174105, 2020 | 26 | 2020 |
| Halogen−π Interactions between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T) IS Youn, DY Kim, WJ Cho, JML Madridejos, HM Lee, M Kołaski, J Lee, ... The Journal of Physical Chemistry A 120 (46), 9305-9314, 2016 | 24 | 2016 |
| 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, DW Small, M Head-Gordon The Journal of chemical physics 151 (21), 214103, 2019 | 22 | 2019 |
| Limit of metastability for liquid and vapor phases of water WJ Cho, J Kim, J Lee, T Keyes, JE Straub, KS Kim Physical review letters 112 (15), 157802, 2014 | 20 | 2014 |
| Systematically improvable tensor hypercontraction: Interpolative separable density-fitting for molecules applied to exact exchange, second-and third-order Møller–Plesset … J Lee, L Lin, M Head-Gordon Journal of chemical theory and computation 16 (1), 243-263, 2019 | 16 | 2019 |
| Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions LW Bertels, J Lee, M Head-Gordon The journal of physical chemistry letters 10 (15), 4170-4176, 2019 | 16 | 2019 |
| Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model … J Lee, FD Malone, MA Morales Journal of chemical theory and computation 16 (5), 3019-3027, 2020 | 15 | 2020 |
| 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, FD Malone, MA Morales The Journal of Chemical Physics 151 (6), 064122, 2019 | 15 | 2019 |
| Kohn-sham density functional theory with complex, spin-restricted orbitals: Accessing a new class of densities without the symmetry dilemma J Lee, LW Bertels, DW Small, M Head-Gordon Physical review letters 123 (11), 113001, 2019 | 11 | 2019 |
| Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex … J Lee, DW Small, M Head-Gordon The Journal of chemical physics 149 (24), 244121, 2018 | 11 | 2018 |
| Host–guest chemistry in the gas phase: complex formation with 18-crown-6 enhances helicity of alanine-based peptides JY Ko, SW Heo, JH Lee, HB Oh, H Kim, HI Kim The Journal of Physical Chemistry A 115 (49), 14215-14220, 2011 | 10 | 2011 |
| Virtual distillation for quantum error mitigation WJ Huggins, S McArdle, TE O'Brien, J Lee, NC Rubin, S Boixo, ... arXiv preprint arXiv:2011.07064, 2020 | 9 | 2020 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, Berkeleycchem.berkeley.edu üzerinde doğrulanmış e-posta adresine sahip
