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Physical Chemistry Chemical Physics : PCCP
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May 8, 2020
Raman spectrum and polarizability of liquid water from deep neural networks
Grace M Sommers, Marcos F Calegari Andrade, Linfeng Zhang, et al.
Chemical Science
|
June 4, 2021
Free energy of proton transfer at the water-TiO<sub>2</sub> interface from <i>ab initio</i> deep potential molecular dynamics
Marcos F Calegari Andrade, Hsin-Yu Ko, Linfeng Zhang, et al.
The Review of Scientific Instruments
|
November 3, 2014
High-throughput beamline for attosecond pulses based on toroidal mirrors with microfocusing capabilities
F Frassetto, A Trabattoni, S Anumula, et al.
The Journal of Chemical Physics
|
December 3, 2025
Facet-dependent structure and dissociation of water at pristine IrO2/water interfaces
Fei-Teng Wang, Alexandra Zagalskaya, Tadashi Ogitsu, et al.
Chemical Science
|
August 26, 2024
Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO<sub>2</sub> capture in liquid ammonia
Marcos F Calegari Andrade, Sichi Li, Tuan Anh Pham, et al.
JACS Au
|
March 28, 2025
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study
Margaret L Berrens, Marcos F Calegari Andrade, John T Fourkas, et al.
The Journal of Physical Chemistry Letters
|
June 25, 2024
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
Margaret L Berrens, Arpan Kundu, Marcos F Calegari Andrade, et al.
The Journal of Chemical Physics
|
January 27, 2021
When do short-range atomistic machine-learning models fall short?
Shuwen Yue, Maria Carolina Muniz, Marcos F Calegari Andrade, et al.
Journal of Chemical Theory and Computation
|
June 29, 2023
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Hsin-Yu Ko, Marcos F Calegari Andrade, Zachary M Sparrow, et al.
The Journal of Biological Chemistry
|
July 31, 1999
A regulated secretory pathway in cultured hippocampal astrocytes
F Calegari, S Coco, E Taverna, et al.
Page
of 7
Search research articles
Search
Showing results (21-30 of 61) with videos related to
Sort By:
Page
of 7
Physical Chemistry Chemical Physics : PCCP
|
May 8, 2020
Raman spectrum and polarizability of liquid water from deep neural networks
Grace M Sommers, Marcos F Calegari Andrade, Linfeng Zhang, et al.
Chemical Science
|
June 4, 2021
Free energy of proton transfer at the water-TiO<sub>2</sub> interface from <i>ab initio</i> deep potential molecular dynamics
Marcos F Calegari Andrade, Hsin-Yu Ko, Linfeng Zhang, et al.
The Review of Scientific Instruments
|
November 3, 2014
High-throughput beamline for attosecond pulses based on toroidal mirrors with microfocusing capabilities
F Frassetto, A Trabattoni, S Anumula, et al.
The Journal of Chemical Physics
|
December 3, 2025
Facet-dependent structure and dissociation of water at pristine IrO2/water interfaces
Fei-Teng Wang, Alexandra Zagalskaya, Tadashi Ogitsu, et al.
Chemical Science
|
August 26, 2024
Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO<sub>2</sub> capture in liquid ammonia
Marcos F Calegari Andrade, Sichi Li, Tuan Anh Pham, et al.
JACS Au
|
March 28, 2025
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study
Margaret L Berrens, Marcos F Calegari Andrade, John T Fourkas, et al.
The Journal of Physical Chemistry Letters
|
June 25, 2024
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
Margaret L Berrens, Arpan Kundu, Marcos F Calegari Andrade, et al.
The Journal of Chemical Physics
|
January 27, 2021
When do short-range atomistic machine-learning models fall short?
Shuwen Yue, Maria Carolina Muniz, Marcos F Calegari Andrade, et al.
Journal of Chemical Theory and Computation
|
June 29, 2023
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Hsin-Yu Ko, Marcos F Calegari Andrade, Zachary M Sparrow, et al.
The Journal of Biological Chemistry
|
July 31, 1999
A regulated secretory pathway in cultured hippocampal astrocytes
F Calegari, S Coco, E Taverna, et al.
Page
of 7