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Michele Ceriotti

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Publications associées (162)

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Michele Ceriotti, Venkat Kapil, Mariana Rossi Carvalho

American Institute of Physics2018

Generalized convex hull construction for materials discovery

Michele Ceriotti, Andrea Anelli, Edgar Albert Engel

Searching for novel materials involves identifying potential candidates and selecting those that have desirable properties and facile synthesis. It is relatively easy to generate large numbers of potential candidates, for instance, by computational searche ...

2018

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Michele Ceriotti, Mariana Rossi Carvalho

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

2018

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

Michele Ceriotti, Michael John Willatt

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot b ...

2018

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

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

AMER INST PHYSICS2018

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

Michele Ceriotti, Bingqing Cheng

Estimating the homogeneous ice nucleation rate from undercooled liquid water is crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory. From a theoretical point of view, d ...

2018

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

Félix Benedito Clément Musil, Michele Ceriotti, Michael John Willatt

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to im ...

2018

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Bingqing Cheng

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...

2018

Semiconducting Nanowire-Based Optoelectronic Fibers

Dang Tùng Nguyen, Fabien Sorin, Alexis Gérald Page, Wei Yan, Michele Ceriotti, Yunpeng Qu, Mariana Rossi Carvalho

he recent ability to integrate semiconductor-based optoelectronic functionalities within thin fibers is opening intriguing opportunities for flexible electronics and advanced textiles. The scalable integration of high-quality semiconducting devices within ...

Wiley2017

Neural network potential for Al-Mg-Si alloys

Till Junge, William Curtin, Michele Ceriotti, Daniele Giofré

The 6000 series Al alloys, which include a few percent of Mg and Si, are important in automotive and aviation industries because of their low weight, as compared to steels, and the fact their strength can be greatly improved through engineered precipitatio ...

Amer Physical Soc2017

Extracting the interfacial free energy and anisotropy from a smooth fluctuating dividing surface

Michele Ceriotti, Edoardo Baldi, Gareth Aneurin Tribello

Interfaces between different materials and phases play a crucial role in many physical and chemical phenomena. When performing simulations of matter at the atomic scale, however, it is often not trivial to characterize these interfaces, particularly when t ...

Iop Publishing Ltd2017

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

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

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can ...

American Institute of Physics2017

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Sylvie Roke, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins, Andrea Grisafi

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...

Amer Physical Soc2017

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

Sylvie Roke, Michele Ceriotti, 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

Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids

Michele Ceriotti

We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibration ...

Amer Chemical Soc2017

Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys

Till Junge, William Curtin, Michele Ceriotti, Daniele Giofré

Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental and technologic ...

Elsevier2017

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Michele Ceriotti, Bingqing Cheng

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the ...

American Institute of Physics2017

Mapping and classifying molecules from a high-throughput structural database

Félix Benedito Clément Musil, Michele Ceriotti, Sandip De, Teresa Ingram, Carsten Baldauf

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from computational search ...

Biomed Central Ltd2017

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