Marcos F. Calegari Andrade
Marcos F. Calegari Andrade
Quantum Simulations Group, Lawrence Livermore National Lab
Bestätigte E-Mail-Adresse bei
Zitiert von
Zitiert von
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
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
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
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
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
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
Structure of disordered phases from ab initio based deep neural network simulations
MF Calegari Andrade, A Selloni
Physical Review Materials 4 (11), 113803, 2020
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
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
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
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
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
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
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
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
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
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
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
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