Lorenzo Monacelli

Pubblicazioni

Titolo Pubblicato in Anno
Bending rigidity, sound propagation and ripples in flat graphene NATURE PHYSICS 2024
Fast prediction of anharmonic vibrational spectra for complex organic molecules NPJ COMPUTATIONAL MATERIALS 2024
Giant Splitting of the Hydrogen Rotational Eigenenergies in the C2 Filled Ice PHYSICAL REVIEW LETTERS 2024
Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion PHYSICAL REVIEW. B 2023
Quantum phase diagram of high-pressure hydrogen NATURE PHYSICS 2023
Observation of the most H2-dense filled ice under high pressure PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 2023
First-Principles Thermodynamics of CsSnI3 CHEMISTRY OF MATERIALS 2023
Anomalous High-Temperature Superconductivity in YH6 ADVANCED MATERIALS 2021
van der Waals driven anharmonic melting of the 3D charge density wave in VSe2 NATURE COMMUNICATIONS 2021
The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration THE JOURNAL OF CHEMICAL PHYSICS 2021
Tolomeo, a novel machine learning algorithm to measure information and order in correlated networks and predict their state ENTROPY 2021
Black metal hydrogen above 360 GPa driven by proton quantum fluctuations NATURE PHYSICS 2021
The stochastic self-consistent harmonic approximation: Calculating vibrational properties of materials with full quantum and anharmonic effects JOURNAL OF PHYSICS. CONDENSED MATTER 2021
Genome heterogeneity drives the evolution of species PHYSICAL REVIEW RESEARCH 2020
Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2 PHYSICAL REVIEW LETTERS 2020
Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2 NANO LETTERS 2020
Theory of the thickness dependence of the charge density wave transition in 1 T-TiTe2 2D MATERIALS 2020
Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride NATURE 2020
Quantum Enhancement of Charge Density Wave in NbS2 in the Two-Dimensional Limit NANO LETTERS 2019
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe PHYSICAL REVIEW LETTERS 2019

ERC

  • PE3
  • PE3_2
  • PE3_18

Interessi di ricerca

Our research revolves around computer simulations of materials and their properties from first principles: solving the fundamental physics equations to understand and predict the behaviour of matter without relying on any empirical parameter. 
        This approach is pivotal in developing materials for energy harvesting, such as advanced solar cells and thermoelectric devices, which are crucial in converting wasted heat into electric energy and exploring the realms of high-temperature superconductivity.
        Additionally, we delve into the ultrafast dynamics of nuclei and electrons in the femtosecond scale, fundamental to understanding and improving the light-electricity conversion operated by next-generation materials or ultrafast switches for quantum computing. 
        Our studies also tackle the complex thermodynamical characterization of phase diagrams and second-order phase transitions in challenging systems, like materials under extreme pressure found in the nuclei of planets. 
        We are also at the forefront of research in integrating artificial intelligence into material design, and we stand at the forefront of innovative strategies, aiming to revolutionize how materials are conceptualized and created.
 

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