Marcos F. Calegari Andrade
Marcos F. Calegari Andrade
Quantum Simulations Group, Lawrence Livermore National Lab
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Cited by
Cited by
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
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
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
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
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
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
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
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
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
Structure of disordered phases from ab initio based deep neural network simulations
MFC Andrade, A Selloni
Physical Review Materials 4 (11), 113803, 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
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
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
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
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
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
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
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
Deep potential molecular dynamics of water self-ionization
M Andrade, R Car, A Selloni
APS March Meeting Abstracts 2022, S46. 002, 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
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