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Umberto Raucci

Researcher

Istituto Italiano di Tecnologia

Italy

Research Interests

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Articles (20)

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2026

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2024

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2024

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2024

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2023

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2023

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2023

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2023

Collaborators (26)

Mario Barbatti

Professor

Aix-Marseille University

FRANCE

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Basile Curchod

Academic , Professor of Theoretical Chemistry

University of Bristol

UNITED KINGDOM

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Luigi Bonati

Researcher

Istituto Italiano di Tecnologia

ITALY

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Siddharth Iyer

University of Tampere

FINLAND

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Pedro Ferreira

Invited Assistant Professor

University of Porto

PORTUGAL

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Michele Parrinello

Prof. in Computational Sciences

Italian Institute of Technology

ITALY

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Theo Kurtén

University of Helsinki

FINLAND

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Matti Rissanen

University of Helsinki

FINLAND

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Daniel Peláez

Université Paris-Saclay

FRANCE

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Eduarda Sangiogo Gil

University of Pisa

ITALY

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Andrew Ferguson

Professor

University of Chicago

UNITED STATES

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Mirabbos Hojamberdiev

University of Southern Denmark

DENMARK

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Francesco Mambretti

Italian Institute of Technology

ITALY

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Holger Ruland

Max Planck Institute for Chemical Energy Conversion

GERMANY

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Sandra Gómez

Assistant Professor

Universidad Autónoma de Madrid

SPAIN

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Nađa Došlić

Ruđer Bošković Institute

CROATIA

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Jiří Janoš

Sorbonne Université

FRANCE

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Federico Javier Hernández

Lecturer in Computational Chemistry

Queen Mary University of London

UNITED KINGDOM

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Matteo Fasano

Associate Professor

Politecnico di Torino

ITALY

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António Ribeiro

University of Porto

PORTUGAL

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Wenwen Xu

Assistant Professor

Sichuan University

CHINA

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Juha Kangasluoma

University of Helsinki

FINLAND

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Eliodoro Chiavazzo

Professor

Politecnico di Torino

ITALY

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Francesco MUNIZ-MIRANDA

Assoc. Prof. in Physical Chemistry

University of Modena and Reggio Emilia

ITALY

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Ivan Kassal

Professor

University of Sydney

AUSTRALIA

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Simone Perego

Ricercatore con PhD

Scuola universitaria professionale della Svizzera italiana

SWITZERLAND

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Umberto Raucci

Research Interests

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Articles (20)

Solvation-Mediated Ammonia Synthesis in a Nanoheterogeneous Liquid Alloy

PETase learns from LCC: Redesigning enzymatic reactivity with probability-based simulations

Exploring lithium diffusion in LiF with machine learning potentials: from point defects to collective ring diffusion

Theory meets experiment in ammonia decomposition on Li14Cr2N8O: From order to disorder under reaction conditions

Methods for the establishment of enzymatic mechanisms – from QM to ML

Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Weighted active space protocol for multireference machine-learned potentials

A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis

Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride

Electrochemical potential-driven water dynamics control CO2 electroreduction at the Ag/H2O interface

Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials

A Stochastic Landscape Approach for Protein Folding State Classification

How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide

Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables

Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process

Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Collaborators (26)

Mario Barbatti

Basile Curchod

Luigi Bonati

Siddharth Iyer

Pedro Ferreira

Michele Parrinello

Theo Kurtén

Matti Rissanen

Daniel Peláez

Eduarda Sangiogo Gil

Andrew Ferguson

Mirabbos Hojamberdiev

Francesco Mambretti

Holger Ruland

Sandra Gómez

Nađa Došlić

Jiří Janoš

Federico Javier Hernández

Matteo Fasano

António Ribeiro

Wenwen Xu

Juha Kangasluoma

Eliodoro Chiavazzo

Francesco MUNIZ-MIRANDA

Ivan Kassal

Simone Perego

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