Marcos F. Calegari Andrade

Lawrence Livermore National Laboratory — United States

Physics and Astronomy · Physical Sciences

17h-index1.7kcitations66works5.22yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(12), Machine Learning in Materials Science(8), Carbon Dioxide Capture Technologies(7), Electrochemical Analysis and Applications(7), Metal and Thin Film Mechanics(5)

Publications66 total

Facet-dependent structure and dissociation of water at pristine IrO2/water interfaces
The Journal of Chemical Physics·2025
Molecular Design of Highly-Nitrate Selective Electrosorbents by Controlling Polymer Solvation Properties
ECS Meeting Abstracts·2025
Controlling solvation in conducting redox polymers for selective electrochemical separation of nitrate from wastewater
Nature Communications·2025· 1 citedOpen Access
Voltage-dependent surface IR spectra of water at gold electrodes from machine-learned <i>ab initio</i> dipoles
The Journal of Chemical Physics·2025
Ion Transport in Carbon Nanotube Porins with a pH-Switchable Entrance Gate
Nano Letters·2025· 1 cited
Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide Perovskites
Physical Review Letters·2025
Climaterna: A decade of daily data on births, deaths, pollution and climate variables for all municipalities in Brazil
Data in Brief·2025· 1 citedOpen Access
Understanding cation and surface charging effects at electrified interfaces using neural network interatomic potentials
2025· 2 citedOpen Access
Understanding the Role of Hydroxyl Functionalization in Linear Poly(Ethylenimine) for Oxidation‐Resistant Direct Air Capture of CO <sub>2</sub>
Advanced Sustainable Systems·2025· 5 cited
Understanding cation and surface charging effects at electrified interfaces using neural network interatomic potentials
2025· 3 citedOpen Access
Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide Perovskites
arXiv (Cornell University)·2025Open Access
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study
JACS Au·2025· 7 citedOpen Access
Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces
Nature Communications·2024· 53 citedOpen Access
Understanding the Role of Hydroxyl Functionalization in Linear Poly(ethylenimine) for Oxidation-Resistant Direct Air Capture of CO2
2024
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: a First Principles Machine Learning Study
arXiv (Cornell University)·2024Open Access
Competing Kinetic Consequences of CO<sub>2</sub> on the Oxidative Degradation of Branched Poly(ethylenimine)
Journal of the American Chemical Society·2024· 12 citedOpen Access
Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of Water
The Journal of Physical Chemistry Letters·2024· 2 cited
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
The Journal of Physical Chemistry Letters·2024· 16 citedOpen Access
Confinement Effects on Proton Transfer in TiO<sub>2</sub> Nanopores from Machine Learning Potential Molecular Dynamics Simulations
ACS Applied Materials & Interfaces·2024· 6 citedOpen Access
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
arXiv (Cornell University)·2024Open Access
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Frequent Co-authors

Annabella Selloni(11), Tuan Anh Pham(11), Roberto Car(9), Hsin-Yu Ko(5), F.J.G. Silva(5), A.P.M. Baptista(5), Sichi Li(5), Simon H. Pang(5), Anthony J. Varni(4), Tadashi Ogitsu(4), Xifan Wu(3), Ricardo Alexandre(3), Zachary K. Goldsmith(3), Elwin Hunter‐Sellars(3), Maxwell A. T. Marple(3), Amitesh Maiti(3), José Roberto Cury Saad(3), Daniel V. Esposito(3), Shane Ardo(3), Linfeng Zhang(2)