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Marcos F. Calegari Andrade
Marcos F. Calegari Andrade
Quantum Simulations Group, Lawrence Livermore National Lab
Bestätigte E-Mail-Adresse bei llnl.gov
Titel
Zitiert von
Zitiert von
Jahr
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
3772017
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
1762020
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
1222020
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
972021
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
882018
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
562016
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
322021
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
202023
Structure of disordered phases from ab initio based deep neural network simulations
MF Calegari Andrade, A Selloni
Physical Review Materials 4 (11), 113803, 2020
172020
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
152020
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
112017
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
82023
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
82021
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
62023
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
52023
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
32023
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
32023
Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture
S Li, MF Calegari Andrade, AJ Varni, GA Russel-Parks, WA Braunecker, ...
Chemical Communications 59 (72), 10737-10740, 2023
32023
Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution
F Aydin, MFC Andrade, RS Stinson, A Zagalskaya, D Schwalbe-Koda, ...
ACS Applied Materials & Interfaces 15 (14), 17814-17824, 2023
22023
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
22021
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