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Fundamentals of Multiscale Modeling of Structural Materials

1, 2022

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Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Chemical science (Cambridge), 2017-05, Vol.8 (5), p.3554-3565

2017

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Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

ACS nano, 2018-01, Vol.12 (1), p.448-454

2018

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Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays

Environmental science & technology, 2017-01, Vol.51 (1), p.393-400

2017

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Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals

The journal of physical chemistry letters, 2017-01, Vol.8 (1), p.35-40

2017

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Chemical transformations and transport phenomena at interfaces

Wiley interdisciplinary reviews. Computational molecular science, 2023-03, Vol.13 (2), p.e1639-n/a

2023

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The Effect of Surface Oxygen Coverage on the Oxygen Evolution Reaction over a CoFeNiCr High-Entropy Alloy

Nanomaterials (Basel, Switzerland), 2024-06, Vol.14 (12), p.1058

2024

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Identifying a machine-learning structural descriptor linked to the creep behavior of Kob-Andersen glasses

Frontiers in materials, 2023-09, Vol.10

2023

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Density Functional Theory-Machine Learning Characterization of the Adsorption Energy of Oxygen Intermediates on High-Entropy Alloys Made of Earth-Abundant Metals

Journal of physical chemistry. C, 2023-08, Vol.127 (32), p.15809-15818

2023

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The Quest for Accurate Liquid Water Properties from First Principles

The journal of physical chemistry letters, 2018-09, Vol.9 (17), p.5009-5016

2018

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Computational optimization of electric fields for better catalysis design

Nature catalysis, 2018-09, Vol.1 (9), p.649-655

2018

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Kinetic Monte Carlo Study on the Role of Heterogeneity in the Dissolution Kinetics of Glasses

Journal of physical chemistry. C, 2023-04, Vol.127 (16), p.7695-7701

2023

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Insights from Molecular Dynamics into the Chemistry-Structure Relationships of Calcium Aluminosilicate Glasses

Journal of non-crystalline solids, 2023-10, Vol.618, p.122545, Article 122545

2023

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Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations

Npj Materials degradation, 2024-03, Vol.8 (1), p.27-9, Article 27

2024

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A structural coarse-grained model for clays using simple iterative Boltzmann inversion

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222809-222809

2018

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Strong Anisotropy in Liquid Water upon Librational Excitation Using Terahertz Laser Fields

The journal of physical chemistry. B, 2020-06, Vol.124 (24), p.4989-5001

2020

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Trials and Tribulations of a “Rookie” Assistant Professor

Matter, 2020-03, Vol.2 (3), p.511-513

Ruiz Pestana, Luis

2020

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Reaction kinetics of supplementary cementitious materials in reactivity tests

Cement (Amsterdam, Netherlands), 2022-06, Vol.8, p.100022, Article 100022

2022

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Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

Chemical science (Cambridge), 2018, Vol.9 (6), p.1640-1646

2018

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Effect of Recycled Foundry Sand on the Workability and Mechanical Properties of Mortar

Applied sciences, 2023-03, Vol.13 (6), p.3436

2023

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Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?

ACS nano, 2022-03, Vol.16 (3), p.3563-3572

2022

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Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?

ACS nano, 2022-02, Vol.16 (3)

2022

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Diels–Alder Reactions in Water Are Determined by Microsolvation

Nano letters, 2020-01, Vol.20 (1), p.606-611

2020

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Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

ACS nano, 2017-12, Vol.12 (1)

2017

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Chemical transformations and transport phenomena at interfaces

Wiley interdisciplinary reviews. Computational molecular science, 2022-10, Vol.13 (2)

2022

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Fundamentals of Multiscale Modeling of Structural Materials

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays

Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals

Chemical transformations and transport phenomena at interfaces

The Effect of Surface Oxygen Coverage on the Oxygen Evolution Reaction over a CoFeNiCr High-Entropy Alloy

Identifying a machine-learning structural descriptor linked to the creep behavior of Kob-Andersen glasses

Density Functional Theory-Machine Learning Characterization of the Adsorption Energy of Oxygen Intermediates on High-Entropy Alloys Made of Earth-Abundant Metals

The Quest for Accurate Liquid Water Properties from First Principles

Computational optimization of electric fields for better catalysis design

Kinetic Monte Carlo Study on the Role of Heterogeneity in the Dissolution Kinetics of Glasses

Insights from Molecular Dynamics into the Chemistry-Structure Relationships of Calcium Aluminosilicate Glasses

Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations

A structural coarse-grained model for clays using simple iterative Boltzmann inversion

Strong Anisotropy in Liquid Water upon Librational Excitation Using Terahertz Laser Fields

Trials and Tribulations of a “Rookie” Assistant Professor

Reaction kinetics of supplementary cementitious materials in reactivity tests

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

Effect of Recycled Foundry Sand on the Workability and Mechanical Properties of Mortar

Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?

Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?

Diels–Alder Reactions in Water Are Determined by Microsolvation

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

Chemical transformations and transport phenomena at interfaces

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