Piano di Sostegno alla Ricerca 2015-2017 - Linea 2 "Dotazione annuale per attività istituzionali" (anno 2022)

Progetto

Dati Generali

Partecipanti

PRATI LAURA   Responsabile scientifico  

Dipartimenti coinvolti

Dipartimento di Chimica   Principale  

Tipo

PSR_LINEA2_ / Piano di sviluppo di ricerca - Dotazioni dipartimentali - Linea 2

Finanziatore

UNIVERSITA' DEGLI STUDI DI MILANO
Organizzazione Esterna Ente Finanziatore

Periodo di attività

Luglio 1, 2023 - Dicembre 31, 2024

Durata progetto

18 mesi

Aree Di Ricerca

Settori


Settore CHIM/03 - Chimica Generale e Inorganica

Pubblicazioni

Pubblicazioni (24)

A reduced NiGraf metal organic alloy in the hydrogenation of nitrobenzene to aniline: a computational analysis 
NANOSCALE
ROYAL SOCIETY OF CHEMISTRY
2026
Articolo
Open Access
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An Insight on the Role of Pd/Cu Ratio in PdxCuy/TiO2 Bimetallic Catalysts for the Hydrogenation of Muconic Acid 
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
WILEY BLACKWELL PUBLISHING
2026
Articolo
Mixed Access
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Efficient Protein–Ligand Binding Free Energy Estimation with Coarse-Grained Funnel Metadynamics 
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
AMERICAN CHEMICAL SOCIETY (ACS)
2026
Articolo
Partially Open Access
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Experimental and computational study of the crystal packing of isoelectronic 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene 
STRUCTURAL CHEMISTRY
SPRINGER NATURE
2026
Articolo
Open Access
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Rapid and sequential removal of polyphenols and heavy metals from water by zeolitic imidazolate framework-67 (ZIF-67) 
SEPARATION AND PURIFICATION TECHNOLOGY
ELSEVIER
2026
Articolo
Open Access
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A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials 
THE JOURNAL OF CHEMICAL PHYSICS
AMERICAN PHYSICAL SOCIETY (APS) : AMERICAN INSTITUTE OF PHYSICS
2025
Articolo
Partially Open Access
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Activating harmful small molecules under mild conditions: theoretical insights into cinchonine-based valorization of CO2, CS2, and COS 
NEW JOURNAL OF CHEMISTRY
ROYAL SOCIETY OF CHEMISTRY
2025
Articolo
Open Access
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Diversifying the Multinuclear Inorganic Building Units and Topology of Yttrium-Tetracarboxylate Frameworks Regulated by Linker Geometry 
CHEMISTRY OF MATERIALS
AMERICAN CHEMICAL SOCIETY
2025
Articolo
Mixed Access
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Electrochemical CO2 reduction on mackinawite [FeSm] and violarite [(Fe,Ni)3S4] electrodes 
JOURNAL OF SOLID STATE ELECTROCHEMISTRY
SPRINGER
2025
Articolo
Mixed Access
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Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials 
NATURE COMPUTATIONAL SCIENCE
SPRINGER NATURE PUBLISHING GROUP
2025
Articolo
Partially Open Access
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First-principles study of dynamic symmetry in acrylic acid 
STRUCTURAL CHEMISTRY
SPRINGER
2025
Articolo
Open Access
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Identification and structure elucidation by NMR spectroscopy of an impurity in flame retardants preparation 
ANALYTICAL SCIENCES
SPRINGER NATURE : JAPAN SOCIETY FOR ANALYTICAL CHEMISTRY
2025
Articolo
Mixed Access
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Introduction of a 4-Hexyl-2-thienyl Substituent on Pyridine Rings as a Route for Brightly Luminescent 1,3-Di-(2-pyridyl)benzene Platinum(II) Complexes 
MOLECULES
MDPI
2025
Articolo
Open Access
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On the role of isomeric composition in determining the stability of liquid phases: A Molecular Dynamics study of acetaldehyde phenylhydrazone 
JOURNAL OF MOLECULAR LIQUIDS
ELSEVIER
2025
Articolo
Open Access
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Pyridinium Amidate Ligands for Efficient Pd‐Catalyzed Reductive Nitroarene Cyclization Using Formate as CO Surrogate 
CHEMCATCHEM
WILEY BLACKWELL PUBLISHING
2025
Articolo
Partially Open Access
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Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol 
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
AMERICAN CHEMICAL SOCIETY
2025
Articolo
Open Access
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Self-Assembled Cannabigerol-Based Nanoparticles: Design, Synthesis, and Antiproliferative Activity 
PHARMACEUTICS
MDPI
2025
Articolo
Open Access
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Structural Characterization of 7-Chloro-4-(4-methyl-1-piperazinyl)quinoline Monohydrate 
MOLBANK
MDPI
2025
Articolo
Open Access
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Theory of tunneling splitting in symmetric double well systems: Equivalence of the two-state approximation and the Herring formula 
PHYSICAL REVIEW A
AMERICAN PHYSICAL SOCIETY
2025
Articolo
Partially Open Access
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Toward Dual-Target Glycomimetics against Two Bacterial Lectins to Fight Pseudomonas aeruginosa−Burkholderia cenocepacia Infections: A Biophysical Study 
JOURNAL OF MEDICINAL CHEMISTRY
AMERICAN CHEMICAL SOCIETY (ACS) : AMERICAN SOCIETY OF PHARMACOGNOSY
2025
Articolo
Open Access
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Ultrasound-assisted synthesis of strontium-bismuth titanate and its application in environmental remediation 
ULTRASONICS SONOCHEMISTRY
ELSEVIER
2025
Articolo
Open Access
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Unlocking Catalytic Efficiency: How Preparation Strategies and Copper Loading Enhance Hydroxyapatite Catalysts for NH₃ Oxidation 
CATALYSTS
MDPI
2025
Articolo
Open Access
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Is Quantum Above-Barrier Reflection Important for Molecular Barrier Crossing Rates? 
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
AMERICAN CHEMICAL SOCIETY (ACS)
2024
Articolo
Open Access
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Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine 
THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS
AMERICAN CHEMICAL SOCIETY
2024
Articolo
Partially Open Access
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