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Journal of Molecular Modeling
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June 2, 2022
A new active learning approach for adsorbate-substrate structural elucidation in silico
Maicon Pierre Lourenço, Lizandra Barrios Herrera, Jiří Hostaš, et al.
Journal of Chemical Theory and Computation
|
August 15, 2023
QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery
Maicon Pierre Lourenço, Lizandra Barrios Herrera, Jiří Hostaš, et al.
Journal of Computational Chemistry
|
March 29, 2024
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce<sub>4-x</sub>Ni<sub>x</sub>O<sub>8-</sub> <sub>x</sub> (x = 1, 2, 3)
Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jiří Hostaš, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 12, 2022
Automatic structural elucidation of vacancies in materials by active learning
Maicon Pierre Lourenço, Lizandra Barrios Herrera, Jiří Hostaš, et al.
Journal of Computational Chemistry
|
November 29, 2022
GAMaterial-A genetic-algorithm software for material design and discovery
Maicon Pierre Lourenço, Jiří Hostaš, Lizandra Barrios Herrera, et al.
The Journal of Chemical Physics
|
November 10, 2023
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
Jiří Hostaš, Kevin O Pérez-Becerra, Patrizia Calaminici, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 6) with videos related to
Sort By:
Page
of 1
Journal of Molecular Modeling
|
June 2, 2022
A new active learning approach for adsorbate-substrate structural elucidation in silico
Maicon Pierre Lourenço, Lizandra Barrios Herrera, Jiří Hostaš, et al.
Journal of Chemical Theory and Computation
|
August 15, 2023
QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery
Maicon Pierre Lourenço, Lizandra Barrios Herrera, Jiří Hostaš, et al.
Journal of Computational Chemistry
|
March 29, 2024
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce<sub>4-x</sub>Ni<sub>x</sub>O<sub>8-</sub> <sub>x</sub> (x = 1, 2, 3)
Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jiří Hostaš, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 12, 2022
Automatic structural elucidation of vacancies in materials by active learning
Maicon Pierre Lourenço, Lizandra Barrios Herrera, Jiří Hostaš, et al.
Journal of Computational Chemistry
|
November 29, 2022
GAMaterial-A genetic-algorithm software for material design and discovery
Maicon Pierre Lourenço, Jiří Hostaš, Lizandra Barrios Herrera, et al.
The Journal of Chemical Physics
|
November 10, 2023
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
Jiří Hostaš, Kevin O Pérez-Becerra, Patrizia Calaminici, et al.
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of 1