| Ab initio theory and modeling of water M Chen, HY Ko, RC Remsing, MF Calegari Andrade, B Santra, Z Sun, ... Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017 | 288 | 2017 |
| Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics MFC Andrade, HY Ko, L Zhang, R Car, A Selloni Chemical Science 11 (9), 2335-2341, 2020 | 97 | 2020 |
| Raman spectrum and polarizability of liquid water from deep neural networks GM Sommers, MFC Andrade, L Zhang, H Wang, R Car Physical Chemistry Chemical Physics 22 (19), 10592-10602, 2020 | 71 | 2020 |
| Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2 MF Calegari Andrade, HY Ko, R Car, A Selloni The journal of physical chemistry letters 9 (23), 6716-6721, 2018 | 68 | 2018 |
| When do short-range atomistic machine-learning models fall short? S Yue, MC Muniz, MF Calegari Andrade, L Zhang, R Car, ... The Journal of Chemical Physics 154 (3), 034111, 2021 | 52 | 2021 |
| Lipase immobilized on polydopamine-coated magnetite nanoparticles for biodiesel production from soybean oil MFC Andrade, ALA Parussulo, CGCM Netto, LH Andrade, HE Toma Biofuel Research Journal 3 (2), 403, 2016 | 49 | 2016 |
| Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics ZK Goldsmith, MFC Andrade, A Selloni Chemical Science 12 (16), 5865-5873, 2021 | 20 | 2021 |
| Ion dehydration controls adsorption at the micellar interface: hydrotropic ions FS Lima, MFC Andrade, L Mortara, LG Dias, IM Cuccovia, H Chaimovich Physical Chemistry Chemical Physics 19 (45), 30658-30666, 2017 | 10 | 2017 |
| Hydrogen dynamics in supercritical water probed by neutron scattering and computer simulations C Andreani, G Romanelli, A Parmentier, R Senesi, AI Kolesnikov, HY Ko, ... The Journal of Physical Chemistry Letters 11 (21), 9461-9467, 2020 | 8 | 2020 |
| Structure of disordered phases from ab initio based deep neural network simulations MFC Andrade, A Selloni Physical Review Materials 4 (11), 113803, 2020 | 5 | 2020 |
| Experimental mapping of a pH gradient from a positively charged micellar interface to bulk solution CD Lacerda, MFC Andrade, P de Santana Pessoa, FM Prado, PAR Pires, ... Colloids and Surfaces A: Physicochemical and Engineering Aspects 611, 125770, 2021 | 4 | 2021 |
| The effect of surface coating on iron-oxide nanoparticle arsenic adsorption AL Molloy, MFC Andrade, G Escalera, A Bohloul, C Avendano, VL Colvin, ... MRS Advances 6, 867-874, 2021 | 1 | 2021 |
| Voltage-Dependent Dynamics and Surface-Specific IR Spectra of Water at Gold Electrodes from Deep Neural Network-Assisted Ab Initio Calculations Z Goldsmith, M Calegari Andrade, A Selloni Bulletin of the American Physical Society, 2023 | | 2023 |
| Characterizing Termination-Dependent TiS2/H2O Interfaces using Deep-Neural-Network-Assisted Molecular Dynamics M Calegari Andrade, L Li, R Car, A Selloni, E Carter Bulletin of the American Physical Society, 2023 | | 2023 |
| Ab initio-based deep potential simulation of 2D confined water I Ahmadabadi, M Calegari Andrade, P Piaggi, R Car Bulletin of the American Physical Society, 2023 | | 2023 |
| Decoding the Hydrogen Bond Network of Water in Carbon Nanotubes with Atomistic Simulations M Calegari Andrade, TA Pham Bulletin of the American Physical Society, 2023 | | 2023 |
| Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations B Wen, MF Calegari Andrade, LM Liu, A Selloni Proceedings of the National Academy of Sciences 120 (2), e2212250120, 2023 | | 2023 |
| High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach HY Ko, MFC Andrade, ZM Sparrow, RA DiStasio Jr arXiv preprint arXiv:2208.06097, 2022 | | 2022 |
| Deep potential molecular dynamics of water self-ionization M Andrade, R Car, A Selloni APS March Meeting Abstracts 2022, S46. 002, 2022 | | 2022 |
| Fueling a Data-Driven Machine Learning Model for H3O+ and OH- Transport through Confined Aqueous Environments: A High-Throughput Order-N Framework … HY Ko, M Calegari Andrade, Z Sparrow, B Ernst, J Harris, R Distasio APS March Meeting Abstracts 2022, B48. 002, 2022 | | 2022 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
