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
219 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
121 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 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 Verifisert e-postadresse på princeton.edu