| Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions X Chen, A Cifuentes-Lopez, X Shao, L Lin, D Prokopchuk, M Pavanello The Journal of Physical Chemistry Letters 15, 5517-5528, 2024 | | 2024 |
| Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding JA Martinez B, M De Santis, M Pavanello, V Vallet, ... arXiv e-prints, arXiv: 2401.14548, 2024 | 1 | 2024 |
| Imposing correct jellium response is key to predict the density response by orbital-free DFT ZA Moldabekov, X Shao, M Pavanello, J Vorberger, F Graziani, ... Physical Review B 108 (23), 235168, 2023 | 1 | 2023 |
| Bound-State Breaking and the Importance of Thermal Exchange–Correlation Effects in Warm Dense Hydrogen Z Moldabekov, S Schwalbe, MP Böhme, J Vorberger, X Shao, ... Journal of Chemical Theory and Computation 20 (1), 68-78, 2023 | 5 | 2023 |
| Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al2O3 Surfaces M Acikgoz, H He, M Pavanello The Journal of Physical Chemistry C 127 (47), 23053-23068, 2023 | | 2023 |
| Entropy is a good approximation to the electronic (static) correlation energy JA Martinez B, X Shao, K Jiang, M Pavanello The Journal of Chemical Physics 159 (19), 2023 | 1 | 2023 |
| Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations W Mi, K Luo, SB Trickey, M Pavanello Chemical Reviews 123 (21), 12039-12104, 2023 | 13 | 2023 |
| Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix X Shao, L Paetow, ME Tuckerman, M Pavanello Nature Communications 14, 6281, 2023 | 8 | 2023 |
| Which Physical Phenomena Determine the Ionization Potential of Liquid Water? JA Martinez B, L Paetow, J Tölle, X Shao, P Ramos, J Neugebauer, ... The Journal of Physical Chemistry B, 2023 | 1 | 2023 |
| Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels ZA Moldabekov, M Pavanello, MP Böhme, J Vorberger, T Dornheim Physical Review Research 5 (2), 023089, 2023 | 16 | 2023 |
| Imposing correct jellium response is key to predict linear and non-linear density response by orbital-free dft ZA Moldabekov, X Shao, M Pavanello, J Vorberger, F Graziani, ... arXiv preprint arXiv:2304.11169, 2023 | 2 | 2023 |
| Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory L Fiedler, ZA Moldabekov, X Shao, K Jiang, T Dornheim, M Pavanello, ... Physical Review Research 4, 043033, 2022 | 14 | 2022 |
| Adaptive subsystem density functional theory X Shao, AC Lopez, MR Khan Musa, MR Nouri, M Pavanello Journal of Chemical Theory and Computation 18 (11), 6646-6655, 2022 | 3 | 2022 |
| Efficient time-dependent orbital-free density functional theory: Semilocal adiabatic response K Jiang, X Shao, M Pavanello Physical Review B 106 (11), 115153, 2022 | 4 | 2022 |
| Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems M Pavanello Rutgers University-Newark, 2022 | | 2022 |
| Density embedding method for nanoscale molecule–metal interfaces X Shao, W Mi, M Pavanello The Journal of Physical Chemistry Letters 13 (31), 7147-7154, 2022 | 5 | 2022 |
| Role of dielectric screening in calculating excited states of solvated azobenzene: A benchmark study comparing quantum embedding and polarizable continuum model for … C Chakravarty, H Aksu, JA Martinez B, P Ramos, M Pavanello, ... The Journal of Physical Chemistry Letters 13 (22), 4849-4855, 2022 | 4 | 2022 |
| Many-body van der Waals interactions in wet MoS2 surfaces X Shao, A Umerbekova, K Jiang, M Pavanello Electronic Structure 4 (2), 024001, 2022 | 2 | 2022 |
| Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory K Jiang, X Shao, M Pavanello Physical Review B 104, 235110, 2021 | 11 | 2021 |
| eQE 2.0: Subsystem DFT Beyond GGA Functionals W Mi, X Shao, A Genova, D Ceresoli, M Pavanello Computer Physics Communications 269, 108122, 2021 | 17 | 2021 |
Ludwik AdamowiczNicolaus Copernicus UniversityVerified email at email.arizona.edu
