| Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism S Dasgupta, E Lambros, JP Perdew, F Paesani Nature communications 12 (1), 6359, 2021 | 70 | 2021 |
| How good are polarizable and flexible models for water: Insights from a many-body perspective E Lambros, F Paesani The Journal of Chemical Physics 153 (6), 2020 | 49 | 2020 |
| Low-order many-body interactions determine the local structure of liquid water M Riera, E Lambros, TT Nguyen, AW Götz, F Paesani Chemical science 10 (35), 8211-8218, 2019 | 49 | 2019 |
| Anomalies and local structure of liquid water from boiling to the supercooled regime as predicted by the many-body MB-pol model TE Gartner III, KM Hunter, E Lambros, A Caruso, M Riera, GR Medders, ... The Journal of Physical Chemistry Letters 13 (16), 3652-3658, 2022 | 45 | 2022 |
| General many-body framework for data-driven potentials with arbitrary quantum mechanical accuracy: Water as a case study E Lambros, S Dasgupta, E Palos, S Swee, J Hu, F Paesani Journal of Chemical Theory and Computation 17 (9), 5635-5650, 2021 | 41 | 2021 |
| Modeling membrane protein–ligand binding interactions: the human purinergic platelet receptor DA Greene, WM Botello-Smith, A Follmer, L Xiao, E Lambros, R Luo The Journal of Physical Chemistry B 120 (48), 12293-12304, 2016 | 29 | 2016 |
| Assessing the interplay between functional-driven and density-driven errors in DFT models of water E Palos, E Lambros, S Swee, J Hu, S Dasgupta, F Paesani Journal of Chemical Theory and Computation 18 (6), 3410-3426, 2022 | 24 | 2022 |
| Assessing the accuracy of the SCAN functional for water through a many-body analysis of the adiabatic connection formula E Lambros, J Hu, F Paesani Journal of Chemical Theory and Computation 17 (6), 3739-3749, 2021 | 22 | 2021 |
| Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation VWD Cruzeiro, E Lambros, M Riera, R Roy, F Paesani, AW Gotz Journal of Chemical Theory and Computation 17 (7), 3931-3945, 2021 | 21 | 2021 |
| A many-body, fully polarizable approach to QM/MM simulations E Lambros, F Lipparini, GA Cisneros, F Paesani Journal of chemical theory and computation 16 (12), 7462-7472, 2020 | 16 | 2020 |
| Density functional theory of water with the machine-learned DM21 functional E Palos, E Lambros, S Dasgupta, F Paesani The Journal of Chemical Physics 156 (16), 2022 | 12 | 2022 |
| Data-driven many-body potentials from density functional theory for aqueous phase chemistry E Palos, S Dasgupta, E Lambros, F Paesani Chemical Physics Reviews 4 (1), 2023 | 8 | 2023 |
| Nuclear–electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics M Chow, E Lambros, X Li, S Hammes-Schiffer Journal of Chemical Theory and Computation 19 (13), 3839-3848, 2023 | 4 | 2023 |
| Solvent Induced Proton Polarization within the Nuclear− Electronic Orbital Framework E Lambros, B Link, M Chow, S Hammes-Schiffer, X Li The Journal of Physical Chemistry Letters 14 (12), 2990-2995, 2023 | 3 | 2023 |
| The anomalies and local structure of liquid water from many-body molecular dynamics simulations TE Gartner III, KM Hunter, E Lambros, A Caruso, M Riera, GR Medders, ... | 2 | 2021 |
| Exploring Locality in Molecular Dirac-Coulomb-Breit Calculations: A Perspective C Liao, E Lambros, Q Sun, KG Dyall, X Li Journal of Chemical Theory and Computation 19 (24), 9009-9017, 2023 | 1 | 2023 |
| A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters E Lambros, JH Fetherolf, S Hammes-Schiffer, X Li The Journal of Physical Chemistry Letters 15, 4070-4075, 2024 | | 2024 |
| Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics E Lambros, B Link, M Chow, F Lipparini, S Hammes-Schiffer, X Li The Journal of Physical Chemistry A 127 (44), 9322-9333, 2023 | | 2023 |
| Many-Body Approaches Towards Elevating Pure and Hybrid Ab-Initio Simulations EAP Lambros University of California, San Diego, 2022 | | 2022 |
| Density-Corrected SCAN Meta-GGA J Perdew, F Paesani, S Dasgupta, E Lambros APS March Meeting Abstracts 2022, F01. 001, 2022 | | 2022 |
