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Michele Ceriotti

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Related publications (160)

Page 6 of 8

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

Michele Ceriotti

Nuclear quantum effects (NQEs) cause the nuclei of light elements like hydrogen to delocalize, affecting numerous properties of water and aqueous solutions, such as hydrogen-bonding and proton transfer barriers. Here, we address the prototypical case of aq ...

2018

Comment on "Water- water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)]

Yixing Chen, Michele Ceriotti, Sylvie Roke, Halil Ibrahim Okur, David Mark Wilkins, Nathan Dupertuis, Jan Dedic

AMER INST PHYSICS2018

High order path integrals made easy

Michele Ceriotti, Venkat Kapil

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...

American Institute of Physics2016

Physics-Inspired Structural Representations for Molecules and Materials

Michele Ceriotti, Andrea Grisafi, Félix Benedito Clément Musil

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic-scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atom ...

AMER CHEMICAL SOC2021

Physics-based machine learning for materials and molecules

Michele Ceriotti, Michael John Willatt, Edgar Albert Engel

AMER CHEMICAL SOC2019

Completeness of Atomic Structure Representations

Michele Ceriotti, Jigyasa Nigam, Sergey Pozdnyakov, Kevin Kazuki Huguenin-Dumittan

In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more important with ...

AIP Publishing2024

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

Michele Ceriotti, Giulio Imbalzano

The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structur ...

2018

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution

Michele Ceriotti, Kevin Rossi

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecul ...

American Institute of Physics2017

Efficient implementation of atom-density representations

Michele Ceriotti, Till Junge, Félix Benedito Clément Musil, Michael John Willatt, Guillaume André Jean Fraux, Max David Veit, Alexander Jan Goscinski

Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

2021

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Michele Ceriotti, Kumar Varoon Agrawal, Pascal Alexander Schouwink, Luis Francisco Villalobos Vazquez de la Parra, Mostapha Dakhchoune, Claudia Esther Avalos, Mojtaba Chevalier, Rocio Semino Barbaresi

The synthesis of molecular-sieving zeolitic membranes by the assembly of building blocks, avoiding the hydrothermal treatment, is highly desired to improve reproducibility and scalability. Here we report exfoliation of the sodalite precursor RUB-15 into cr ...

2020

Communication: Mean-field theory of water-water correlations in electrolyte solutions

Michele Ceriotti, Sylvie Roke, David Mark Wilkins

Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an analytical expressio ...

American Institute of Physics2017

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Michele Ceriotti, Piero Gasparotto

The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of topological constr ...

Amer Chemical Soc2016

Optimal radial basis for density-based atomic representations

Michele Ceriotti, Félix Benedito Clément Musil, Jigyasa Nigam, Sergey Pozdnyakov, Alexander Jan Goscinski

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

Comparing molecules and solids across structural and alchemical space

Michele Ceriotti, Sandip De

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...

Royal Society of Chemistry2016

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime

Michele Ceriotti, Chiheb Ben Mahmoud, Nataliya Lopanitsyna

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are usually hindere ...

2021

Electron density learning of non-covalent systems

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Andrea Grisafi

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

Accelerated path integral methods for atomistic simulations at ultra-low temperatures

Michele Ceriotti

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear ...

American Institute of Physics2016

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Michael John Willatt, Jigyasa Nigam

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

Machine learning unifies the modeling of materials and molecules

Michele Ceriotti, Sandip De

Determining the stability ofmolecules and condensed phases is the cornerstone of atomisticmodeling, underpinning our understanding of chemical andmaterials properties and transformations. We show that amachine-learningmodel, based on a local description of ...

Amer Assoc Advancement Science2017

Mechanism of Charge Transport in Lithium Thiophosphate

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

Lithium ortho-thiophosphate (Li3PS4) has emerged as a promising candidate for solid-state electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the microscopic mechanisms of ...

2024