| 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 | 419 | 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 | 220 | 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 | 157 | 2020 |
| 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), 2021 | 122 | 2021 |
| 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 | 101 | 2018 |
| 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), 403-409, 2016 | 62 | 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 | 47 | 2021 |
| 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 | 32 | 2023 |
| Structure of disordered phases from ab initio based deep neural network simulations MF Calegari Andrade, A Selloni Physical Review Materials 4 (11), 113803, 2020 | 25 | 2020 |
| Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics M Calegari Andrade, R Car, A Selloni Proceedings of the National Academy of Sciences 120 (46), e2302468120, 2023 | 19 | 2023 |
| 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 | 16 | 2020 |
| Probing confinement effects on the infrared spectra of water with deep potential molecular dynamics simulations MF Calegari Andrade, TA Pham The Journal of Physical Chemistry Letters 14 (24), 5560-5566, 2023 | 15 | 2023 |
| 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 | 12 | 2017 |
| Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly (ethylenimine) for CO 2 capture S Li, MFC Andrade, AJ Varni, GA Russell-Parks, WA Braunecker, ... Chemical Communications 59 (72), 10737-10740, 2023 | 11 | 2023 |
| Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics L Li, MF Calegari Andrade, R Car, A Selloni, EA Carter The Journal of Physical Chemistry C 127 (20), 9750-9758, 2023 | 10 | 2023 |
| 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 | 9 | 2021 |
| Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine) S Li, Y Guta, MF Calegari Andrade, E Hunter-Sellars, A Maiti, AJ Varni, ... Journal of the American Chemical Society 146 (41), 28201-28213, 2024 | 7 | 2024 |
| Elucidating the water–anatase TiO2 (101) interface structure using infrared signatures and molecular dynamics CR O’Connor, MF Calegari Andrade, A Selloni, GA Kimmel The Journal of Chemical Physics 159 (10), 2023 | 6 | 2023 |
| High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach HY Ko, MF Calegari Andrade, ZM Sparrow, J Zhang, RA DiStasio Jr Journal of Chemical Theory and Computation 19 (13), 4182-4201, 2023 | 6 | 2023 |
| Nuclear quantum effects on the electronic structure of water and ice ML Berrens, A Kundu, MF Calegari Andrade, TA Pham, G Galli, ... The Journal of Physical Chemistry Letters 15 (26), 6818-6825, 2024 | 5 | 2024 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University E-mailová adresa ověřena na: princeton.edu