2025

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

2025

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