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2025

  1. Home
  2. Publications
Photoredox/Nickel-Catalyzed Diastereoselective Allylation of Aldehydes with Morita–Baylis–Hillman Adducts
Year: 2025 DOI:https://pubs.acs.org/doi/full/10.1021/acscatal.5c00891
Authors: Francesco Calogero, Emanuele Pinosa, Andrea Gualandi, Luca Sensoli, Sayan Dutta, Bholanath Maity, Luigi Cavallo, Andrea Fermi, Paola Ceroni, Pier Giorgio Cozzi
ACS Catalysis
  • photoredox catalysis
  • nickel catalysis
  • Morita−Baylis−Hillman acetates
  • aldehydes
  • allylation reaction
  • diastereoselective reaction
Data Science Meets Ziegler–Natta Catalysis to Design High-Performance Lewis Bases for Isotactic Polypropylene Production
Year: 2025 DOI:https://pubs.acs.org/doi/full/10.1021/acscatal.5c00919
Authors: Ziyun Zhang, Laura Falivene, Gentoku Takasao, Giampiero Morini, Alessandro Mignogna, Luigi Cavallo
ACS Catalysis
  • Ziegler−Natta catalysis
  • propene polymerization
  • isotactic polypropylene
  • catalyst design
  • data science
  • multivariate linear regression
Immunoinformatic-driven design of a multi-epitope vaccine targeting neonatal rotavirus with focus on outer capsid proteins VP4 and VP7 and non structural proteins NSP2 and NSP5
Year: 2025
Authors: Arijit Das Sharma, Jorge Samuel Leon Magdaleno, Himanshu Singh, Andrés Felipe Cuspoca Orduz, Luigi Cavallo, Mohit Chawla
Scientific Reports
Impact of Noncompensating Ions on the Electrochemical Performance of n-Type Polymeric Mixed Conductors
Year: 2025 DOI:https://pubs.acs.org/doi/full/10.1021/jacs.4c17579
Authors: David Ohayon, Amer Hamidi-Sakr, Jokubas Surgailis, Shofarul Wustoni, Busra Dereli, Nimer Wehbe, Stefan Nastase, Xingxing Chen, Iain McCulloch, Luigi Cavallo, Sahika Inal
Journal of the American Chemical Society
Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM
Year: 2025
Authors: Stefan Adrian F Nastase, Luigi Cavallo
Catalysis Letters
Two-Legged Cp*Co(III)(N,O) Complex as Stable Precatalyst for Selective Catalytic Deoxygenation of Secondary AmidesClick to copy article link
Year: 2025 DOI:https://pubs.acs.org/doi/full/10.1021/acscatal.4c07512
Authors: Priyanka Chakraborty, Sayan Dutta, Subhankar Pradhan, Nitu Kumari, Bholanath Maity, Luigi Cavallo, Basker Sundararaju
ACS Catalysis
  • Cobalt
  • hemilabile ligand
  • cobalt hydride
  • amide reduction
  • secondary amines
  • DFT
NHC-Cracker: A Platform for the In Silico Engineering of N-Heterocyclic Carbenes for Diverse Chemical Applications
Year: 2025
Authors: Gentoku Takasao, Bholanath Maity, Sayan Dutta, Rajesh Kancherla, Magnus Rueping, Luigi Cavallo
ACS Catalysis
  • N-heterocyclic carbenes
  • homogeneous catalysis
  • metal catalysis
  • Photocatalysis
  • molecular descriptors
  • machine learning
  • multivariate linear regression
Data Driven Modeling of Ziegler–Natta Polypropylene Catalysts: Revisiting the Role of the Internal Donor
Year: 2025
Authors: Felicia Daniela Cannavacciuolo, Laura Falivene, Ziyun Zhang, Gentoku Takasao, Diego De Canditiis, Mostafa Khoshsefat, Patchanee Chammingkwan, Giuseppe Antinucci, Toshiaki Taniike, Roberta Cipullo, Luigi Cavallo, Vincenzo Busico
ACS Catalysis
  • heterogeneous Ziegler−Natta catalyst
  • propylene polymerization
  • internal donor
  • high-throughput experimentation
  • machine learning
Indium oxide modified with alkali metals: A selective catalyst for the reverse water-gas shift reaction at high pressure
Year: 2025 DOI:https://doi.org/10.1016/j.cej.2025.160326
Authors: Xinhuilan Wang, Ekaterina Toshcheva, Alejandra Rendón-Patiño, Cristina Martín, Rafia Ahmad, Mohnnad H Alabsi, Luigi Cavallo, et.al.
Chemical Engineering Journal.
  • late-stage functionalization
  • High pressure
  • Low methanation
  • Industrial conditions
Late-stage functionalization of pharmaceuticals by C–C cross-coupling enabled by wingtip-flexible N-heterocyclic carbenes
Year: 2025
Authors: Shiyi Yang, Tongliang Zhou, Xiang Yu, Albert Poater, Josep Duran, Luigi Cavallo, et.al.
Chem Catalysis.
  • Cross-couplings
  • C–O activation
  • Pd–NHC
  • N-heterocyclic carbene,
  • late-stage functionalization
Choline-based amino acid ionic liquids for CO2 capture
Year: 2025 DOI:https://doi.org/10.1016/j.molliq.2025.127084
Authors: Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Mohit Chawla, Giovanni Talarico, Luigi Cavallo, et.al.
Journal of Molecular Liquids.
  • Amino-acid based ionic liquids
  • Density functional theory
  • CO2 capture
  • Molecular dynamics simulations
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Year: 2025
Authors: Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, Sadeed Bin Sayed, Luigi Cavallo, et.al.
Cell Reports Physical Science.
  • homogeneous catalysis
  • multivariate linear regression
  • steric descriptors
  • electronic descriptors
  • catalyst design
  • assessing regressor model
The Paradoxical Influence of Hydrothermally Treated Zeolites on the Hydrocarbon Pool Mechanism
Year: 2025 DOI:https://doi.org/10.1002/anie.202414724
Authors: Xuan Gong, Shican Jiang, Alla Dikhtiarenko, Stefan Adrian F Nastase, Edy Abou‐Hamad, Luigi Cavallo, et.al.
Angewandte Chemie International Edition
Small organic fluorophores with SWIR emission detectable beyond 1300 nm
Year: 2025 DOI:10.1039/D4CC05248J
Authors: Michal Pieczykolan, Pierre Alix Dancer, Tjadina-Wencke Klein, Hubert Piwonski, Bholanath Maity, Luigi Cavallo, et.al.
Chemical Communications
Integrating Interactive Ir Atoms into Titanium Oxide Lattice for Proton Exchange Membrane Electrolysis
Year: 2025 DOI:https://doi.org/10.1002/adma.202407386
Authors: Yang Li, Guoxiang Zhao, Shouwei Zuo, Linrui Wen, Qiao Liu, Chen Zou, Luigi Cavallo
Advanced Materials
Tracking Water Splitting Activity by Cocatalyst Identity in SrTiO3
Year: 2025 DOI:https://doi.org/10.1002/sstr.202400283
Authors: Nursaya Zhumabay, Jeremy A Bau, Rafia Ahmad, Laurentiu Braic, Huabin Zhang, Luigi Cavallo, Magnus Rueping
Small Structures
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