| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 658 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 216 | 2020 |
| Noncovalent Functionalization of Boron Nitride Nanotubes with Poly(p-phenylene-ethynylene)s and Polythiophene S Velayudham, CH Lee, M Xie, D Blair, N Bauman, YK Yap, SA Green, ... ACS Applied Materials & Interfaces 2 (1), 104-110, 2010 | 112 | 2010 |
| The cobalt–methyl bond dissociation in methylcobalamin: new benchmark analysis based on density functional theory and completely renormalized coupled-cluster calculations PM Kozlowski, M Kumar, P Piecuch, W Li, NP Bauman, JA Hansen, ... Journal of Chemical Theory and Computation 8 (6), 1870-1894, 2012 | 110 | 2012 |
| Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms NP Bauman, EJ Bylaska, S Krishnamoorthy, GH Low, N Wiebe, ... The Journal of chemical physics 151 (1), 2019 | 95 | 2019 |
| Resource-efficient chemistry on quantum computers with the variational quantum eigensolver and the double unitary coupled-cluster approach M Metcalf, NP Bauman, K Kowalski, WA De Jong Journal of chemical theory and computation 16 (10), 6165-6175, 2020 | 75 | 2020 |
| From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 68 | 2021 |
| Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations NP Bauman, J Shen, P Piecuch Molecular Physics 115 (21-22), 2860-2891, 2017 | 52 | 2017 |
| Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer I Magoulas, NP Bauman, J Shen, P Piecuch The Journal of Physical Chemistry A 122 (5), 1350-1368, 2018 | 45 | 2018 |
| Quantum simulations of excited states with active-space downfolded Hamiltonians NP Bauman, GH Low, K Kowalski The Journal of chemical physics 151 (23), 2019 | 42 | 2019 |
| Sub-system quantum dynamics using coupled cluster downfolding techniques K Kowalski, NP Bauman The Journal of chemical physics 152 (24), 2020 | 37 | 2020 |
| Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states NP Bauman, H Liu, EJ Bylaska, S Krishnamoorthy, GH Low, CE Granade, ... Journal of Chemical Theory and Computation 17 (1), 201-210, 2020 | 36 | 2020 |
| Variational quantum eigensolver for approximate diagonalization of downfolded hamiltonians using generalized unitary coupled cluster ansatz J Chládek, L Veis, J Pittner, K Karol Quantum Science and Technology 6 (3), 034008, 2021 | 31 | 2021 |
| Coupled cluster downfolding theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science NP Bauman, K Kowalski Materials Theory 6 (1), 17, 2022 | 30 | 2022 |
| Q# and NWChem: tools for scalable quantum chemistry on quantum computers GH Low, NP Bauman, CE Granade, B Peng, N Wiebe, EJ Bylaska, ... arXiv preprint arXiv:1904.01131, 2019 | 26 | 2019 |
| Improving the accuracy and efficiency of quantum connected moments expansions D Claudino, B Peng, NP Bauman, K Kowalski, TS Humble Quantum Science and Technology 6 (3), 034012, 2021 | 25 | 2021 |
| Index of multi-determinantal and multi-reference character in coupled-cluster theory RJ Bartlett, YC Park, NP Bauman, A Melnichuk, D Ranasinghe, M Ravi, ... The Journal of Chemical Physics 153 (23), 2020 | 24 | 2020 |
| Cavity quantum electrodynamics complete active space configuration interaction theory N Vu, D Mejia-Rodriguez, NP Bauman, A Panyala, E Mutlu, N Govind, ... Journal of Chemical Theory and Computation 20 (3), 1214-1227, 2024 | 22 | 2024 |
| Quantum flow algorithms for simulating many-body systems on quantum computers K Kowalski, NP Bauman Physical Review Letters 131 (20), 200601, 2023 | 21 | 2023 |
| Coupled cluster downfolding methods: The effect of double commutator terms on the accuracy of ground-state energies NP Bauman, K Kowalski The Journal of Chemical Physics 156 (9), 2022 | 19 | 2022 |
Karol KowalskiPacific Northwest National LaboratoryVerified email at pnnl.gov
