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Marcos F. Calegari Andrade
Marcos F. Calegari Andrade
Quantum Simulations Group, Lawrence Livermore National Lab
Verified email at llnl.gov
Title
Cited by
Cited by
Year
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
2882017
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
972020
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
712020
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
682018
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
522021
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
492016
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
202021
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
102017
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
82020
Structure of disordered phases from ab initio based deep neural network simulations
MFC Andrade, A Selloni
Physical Review Materials 4 (11), 113803, 2020
52020
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
42021
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
12021
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
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