Search Results - Lizandra Barrios Herrera

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  1. 1
    Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review

    Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review by Ahmadi, Shideh, Barrios Herrera, Lizandra, Chehelamirani, Morteza, Hostaš, Jiří, Jalife, Said, Salahub, Dennis R.

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  2. 2
    Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x=1, 2, 3)

    Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x=1, 2, 3) by Lizandra Barrios Herrera, Maicon, Pierre Lourenço, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M, Tchagang, Alain, Salahub, Dennis R

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  3. 3
    A new active learning approach for global optimization of atomic clusters

    A new active learning approach for global optimization of atomic clusters by Lourenço, Maicon Pierre, Galvão, Breno R. L., Barrios Herrera, Lizandra, Hostaš, Jiří, Tchagang, Alain, Silva, Mateus X., Salahub, Dennis R.

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  4. 4
    GAMaterial—A genetic‐algorithm software for material design and discovery

    GAMaterial—A genetic‐algorithm software for material design and discovery by Lourenço, Maicon Pierre, Hostaš, Jiří, Herrera, Lizandra Barrios, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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  5. 5
    Automatic structural elucidation of vacancies in materials by active learning

    Automatic structural elucidation of vacancies in materials by active learning by Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Ji í, Calaminici, Patrizia, Köster, Andreas M, Tchagang, Alain, Salahub, Dennis R

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  6. 6
    How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2

    How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2 by Hostaš, Jiří, Pérez-Becerra, Kevin O., Calaminici, Patrizia, Barrios-Herrera, Lizandra, Lourenço, Maicon Pierre, Tchagang, Alain, Salahub, Dennis R., Köster, Andreas M.

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  7. 7
    Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters

    Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters by Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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  8. 8
    A new active learning approach for adsorbate–substrate structural elucidation in silico

    A new active learning approach for adsorbate–substrate structural elucidation in silico by Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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  9. 9
    Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce 4-x Ni x O 8- x (x = 1, 2, 3)

    Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce 4-x Ni x O 8- x (x = 1, 2, 3) by Barrios Herrera, Lizandra, Lourenço, Maicon Pierre, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M, Tchagang, Alain, Salahub, Dennis R

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  10. 10
    QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery

    QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery by Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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  11. 11
    Quantum Active Learning for Structural Determination of Doped Nanoparticles -- a Case Study of 4Al@Si\(_{11}\)

    Quantum Active Learning for Structural Determination of Doped Nanoparticles -- a Case Study of 4Al@Si\(_{11}\) by Maicon, Pierre Lourenço, Naseri, Mosayeb, Lizandra Barrios Herrera, Zadeh-Haghighi, Hadi, Gaur, Daya, Simon, Christoph, Salahub, Dennis R

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