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2022

  1. Home
  2. Publications
A Versatile Palladium Synthon: Pd(NHCPhC≡CPh
Year: 2022 DOI:https://doi.org/10.1002/chem.202201917
Authors: Francis Bru, Dr. Mathieu Lesieur, Dr. Albert Poater, Prof. Dr. Alexandra M. Z. Slawin, et.al.
Chemistry A European Journal.
  • alkyneligands
  • carbeneligands
  • homogeneouscatalysis
  • et.al.
Compounded Interplay of Kinetic and Thermodynamic Control over Comonomer Sequences by Lewis Pair Polymerization
Year: 2022 DOI:https://doi.org/10.1021/jacs.2c10568
Authors: Liam T Reilly, Francesca D Eckstrom, Ryan W Clarke, et.al.

J. Am. Chem. Soc.

Buchwald–Hartwig Amination and C–S/S–H Metathesis of Aryl Sulfides by Selective C–S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C–S Bonds
Year: 2022 DOI:hhtps://doi.org/10.1021/acs.orglett.2c03717
Authors: Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, et.al.
Organic Letters.
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Year: 2022 DOI:https://doi.org/10.1016/j.molliq.2022.120558
Authors: Abdul Rajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, Jason J Pajski, et.al.
Journal of Molecular Liquids.
  • CO2
  • Azole
  • H2S
  • Ionic liquids
  • Density functional theory (DFT)
  • Molecular dynamics (MD)
A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)]
Year: 2022 DOI:https://doi.org/10.1002/chem.202201917
Authors: Francis Bru, Dr. Mathieu Lesieur, Dr. Albert Poater, Prof. Dr. Alexandra M. Z. Slawin, Prof. Dr. Luigi Cavallo, et.al.
Chemistry A European Journal.
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts
Year: 2022 DOI:https://doi.org/10.1016/j.jmgm.2022.108281
Authors: Abdesslem Jedidi, Manal S Al-Harbi, Saadullah G Aziz, Osman I Osman, Luigi Cavallo
Journal of Molecular Graphics and Modelling.
  • Titaniaaziridine
  • Zirconiaazridine
  • Hafniaaziridine
  • et.al.
Electrolyte Additive-Controlled Interfacial Models Enabling Stable Antimony Anodes for Lithium-Ion Batteries
Year: 2022 DOI:https://doi.org/10.1021/acs.jpcc.2c07094
Authors: Qujiang Sun, Zhen Cao, Zheng Ma, Tao Cai, Wandi Wahyudi, Luigi Cavallo, Qian Li, Jun Ming
J. Phys. Chem. C
Occurrence and stability of anion–π interactions between phosphate and nucleobases in functional RNA molecules
Year: 2022 DOI:https://doi.org/10.1093/nar/gkac1081
Authors: Mohit Chawla, Kanav Kalra, Zhen Cao, Luigi Cavallo, Romina Oliva
Nucleic Acids Research.
Cluster-Continuum Model as a Sanity Check of Sodium Ions’ Gibbs Free Energies of Transfer
Year: 2022 DOI:https://doi.org/10.1021/acs.inorgchem.2c02065
Authors: Arseniy A Otlyotov, Luigi Cavallo, Yury Minenkov
Inorg. Chem.
Electrolyte Boosting Microdumbbell-Structured Alloy/Metal Oxide Anode for Fast-Charging Sodium-Ion Batteries
Year: 2022 DOI:https://doi.org/10.1021/acsmaterialslett.2c00841
Authors: Qian Li, Zhen Cao, Haoran Cheng, Junli Zhang, Zheng Ma, Luigi Cavallo, et.al.
ACS Materials Lett.
Immunoinformatic-Aided Design of a Peptide Based Multiepitope Vaccine Targeting Glycoproteins and Membrane Proteins against Monkeybox Virus
Year: 2022 DOI:https://doi.org/10.3390/v14112374
Authors: Nahid Akhtar, Ravneet Kaur Grewal, Atif Khurshid Wani, et.al.
Viruses.
  • monkeypox
  • monkeypox virus
  • Immunoinformatics
  • epitope-based vaccine
  • et.al.
Straightforward synthesis of CuNHC alkyny and CuNHC thiolato complexes NHC  N-heterocyclic carbene.
Year: 2022 DOI:DOI: 10.1039/d1dt03710b
Authors: Ishfaq Ibni Hashim, Thomas Scattolin, Nikolaos V. Tzouras, Laurens Bourda, Kristof Van Hecke, Ida Ritacco, Lucia Caporaso, Luigi Cavallo, Steven P. Nolan, Catherine S. J. Cazin
Dalton Trans.
Gas-phase thermochemistry of polycyclic aromatic hydrocarbons: an approach integrating the quantum chemistry composite scheme and reaction generator.
Year: 2022 DOI:DOI: 10.1039/d1cp03702a
Authors: Irina Minenkova, Arseniy A. Otlyotov, Luigi Cavallo, Yury Minenkov
 

Phys. Chem. Chem. Phys.

A green route to platinum N-heterocyclic carbene complexes: mechanism and expanded scope.
Year: 2022 DOI:DOI: 10.1039/D2DT00504B
Authors: Benon P. Maliszewski, Ida Ritacco c, Marek Beliš, Ishfaq Ibni Hashim, Nikolaos V. Tzouras, Lucia Caporaso, Luigi Cavallo, Kristof Van Hecke, Fady Nahra, et.al.
Dalton Trans.
A bifunctional catalyst based on a carbon quantum dots/mesoporous SrTiO3 heterostructure for cascade photoelectrochemical nitrogen reduction
Year: 2022 DOI:10.1039/D2TA02187K
Authors: Yongming Hu, , Zhi Liang Zhao, Rafia Ahmad, Moussab Harb, Luigi Cavallo, et.al.
 J. Mater. Chem. A
16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods.
Year: 2022 DOI:10.1039/D2CP01659A
Authors: Arseniy A. Otlyotov, Andrey D. Moshchenkov, Luigi Cavallo, Yury Minenkov
Phys. Chem. Chem. Phys.
Cationic palladium(II)-indenyl complexes bearing phosphines as ancillary ligands: synthesis, and study of indenyl amination and anticancer activity
Year: 2022 DOI:10.1039/D2DT01821G
Authors: Enrica Bortolamiol, Francesco Fama, Ziyun Zhang, Nicola Demitri, Luigi Cavallo, et.al.
Dalton trans.
Chiral oxazolidines acting as transient hydroxyalkyl-functionalized N-heterocyclic carbenes: an efficient route to air stable copper and gold complexes for asymmetric catalysis.
Year: 2022 DOI:10.1039/D2SC02908A
Authors: Delphine Pichon-Barré, Ziyun Zhang, Aël Cador, Thomas Vives, Thierry Roisnel, Olivier Baslé, Lucie Jarrige, Luigi Cavallo, Laura Falivene, Marc Mauduit
Chem. Sci.
A versatile palladium synthon : [Pd(NHC)(PhC equivalent to CPh)]
Year: 2022 DOI:10.1002/chem.202201917
Authors: mathieu lesieu, Albert Poater, Luigi Cavallo, et.al.
Chemistry A European Journal.
  • HETEROCYCLIC CARBENE COMPLEXES,
  • ALLENE HYDROSILYLATION
  • SUZUKI-MIYAURA
  • et.al.
Physical and numerical aspects of sodium ion solvation free energies via the cluster-continuum model
Year: 2022 DOI:10.1039/D2CP03583A
Authors: Arseniy A. Otlyotov, Daniil Itkis, Lada V. Yashina, Luigi Cavallo, Yury Minenkov
Phys. Chem. Chem. Phys.
Identification of distinctive structural and optoelectronic properties of Bi2O3 polymorphs controlled by tantalum addition.
Year: 2022 DOI:10.1039/D2TC03718A
Authors: Taro Saito, Rafia Ahmad, Fuminao Kishimoto, , Tomohiro Higashi, Masao Katayama, Luigi Cavallo, Kazuhiro Takanabe
J. Mater. Chem. C
Immunoinformatics-Aided Design of a Peptide Based Multiepitope Vaccine Targeting Glycoproteins and Membrane Proteins against Monkeypox Virus
Year: 2022 DOI:https://doi.org/10.3390/v14112374
Authors: Nahid Akhtar, Vikas Kaushik, Ravneet Kaur Grewal, Atif Khurshid Wani, Chonticha Suwattanasophon, Kiattawee Choowongkomon, Romina Oliva, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla
Viruses.
  • monkeypox
  • monkeypox virus
  • Immunoinformatics
  • epitope-based vaccine
  • orthopoxvirus
  • reverse vaccinology
Gold N-Heterocyclic Carbene Catalysts for the Hydrofluorination of Alkynes Using Hydrofluoric Acid: Reaction Scope, Mechanistic Studies and the Tracking of Elusive Intermediates.
Year: 2022 DOI:https://doi.org/10.1002/chem.202103886
Authors: Raphaël Gauthier, Nikolaos V. Tzouras, Ziyun Zhang, Sandrine Bédard, Dr. Laura Falivene, et.al.
Chemistry A European Journal.
Organic Acid Etching Strategy for Dendrite Suppression in Aqueous Zinc-Ion Batteries
Year: 2022 DOI:https://doi.org/10.1002/aenm.202102797
Authors: Wenxi Wang, Gang Huang, Yizhou Wang, Zhen Cao, Luigi Cavallo, et.al.
Advanced Energy Materials.
Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes
Year: 2022 DOI:https://doi.org/10.1002/cctc.202101510
Authors: Janis V. Musso, Dr. Roman Schowner, Dr. Laura Falivene, Dr. Wolfgang Frey, et.al.
ChemCatChem.
Nickel-Mediated Enantioselective Photoredox Allylation of Aldehydes with Visible Light
Year: 2022 DOI:https://doi.org/10.1002/anie.202114981
Authors: Francesco Calogero, Simone Potenti, Elena Bassan, Andrea Fermi, et.al.
Angew. Chem. Int. Ed.
Mechanism of Spatial and Temporal Control in Precision Cyclic Vinyl Polymer Synthesis by Lewis Pair Polymerization.
Year: 2022 DOI:https://doi.org/10.1002/ange.202116303
Authors: Ryan W Clarke, Liam T Reilly, Luigi Cavallo, Dr. Laura Falivene, et.al.
Angewandte Chemie.
Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis
Year: 2022 DOI:https://doi.org/10.1016/j.cattod.2020.04.071
Authors: Eva Pump, Naeimeh Bahri-Laleh, et.al.
Catalysis Today.
  • Olefin metathesis
  • Predictive catalysis
  • Mechanism
  • N-heterocyclic carbene,
  • Ruthenium
A Career in Catalysis: Jean-Marie M. Basset
Year: 2022 DOI:https://doi.org/10.1021/acscatal.2c00588
Authors: Didier Astruc, Guy Bertrand, Mohamed Eddaoudi, Yu Han, Kuo-Wei Huang, Johannes Lercher, Catherine Santini, Kazuhiro Takanabe, Mostafa Taoufik, Luigi Cavallo
ACS Catal.
  • homogeneous catalysis
  • Heterogeneous catalysis
  • Surface organometallic chemistry
  • catalysis by design
  • alkane metathesis
Mechanistic insights into photochemical nickel-catalyzed cross-couplings enabled by energy transfer
Year: 2022
Authors: Rajesh Kancherla, Krishnamoorthy Muralirajan,, Bholanath Maity, Safakath Karuthedath, Gadde Sathish Kumar, Frédéric Laquai, Luigi Cavallo, Magnus Rueping
Nature Communications.
High current density microkinetic and electronic structure analysis of CO2 reduction using Co and Fe complexes on gas diffusion electrode.
Year: 2022 DOI:https://doi.org/10.1016/j.checat.2022.03.010
Authors: Xiaofei Lu, Busra Dereli, Tatsuya Shinagawa, Mohamed Eddaoudi, Luigi Cavallo, et.al.
Chem Catalysis.
  • electrocatalytic reduction of CO2
  • metallophthalocyanines
  • metallotetraphenylporphyrins
  • microkinetic analysis
  • density-functional theory calculations
  • gas diffusion electrode
  • et.al.
Efficient and simultaneous capture of iodine and methyl iodide achieved by a covalent organic framework
Year: 2022 DOI:https://doi.org/10.1038/s41467-022-30663-3
Authors: Yaqiang Xie, Tingting Pan, Qiong Lei, Cailing Chen, et.al.
Nature Communications.
Computational Modelling of Ni-in Intermetallic Catalysts for Selective Hydrogenation of Acetylene to Ethylene
Year: 2022
Authors: Zahra Almisbaa,, Luigi Cavallo, et.al.
Selection of Low-Dimensional 3-D Geometric Descriptors for Accurate Enantioselectivity Prediction
Year: 2022 DOI:https://doi.org/10.1021/acscatal.2c00976
Authors: Giuseppe Antinucc, Busra Dereli, Antonio Vittoria, Peter HM Budzelaar, et.al.
ACS Catalysis.
  • enantioselective catalysis
  • molecular catalysts
  • descriptor design
  • Buried volume
  • olefin polymerization
  • iPP
Immunoinformatics Aided Design and In-Vivo Validation of a Cross-Reactive Peptide Based Multi-Epitope Vaccine Targeting Multiple Serotypes of Dengue Virus
Year: 2022 DOI:10.3389/fimmu.2022.865180
Authors: Vikas Kaushik, Sunil Krishnan G, Lovi Raj Gupta, Utkarsh Kalra, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla
Front Immunol.
  • immunoinformatic analysis
  • dengue (DENV)
  • molecular docking & molecular dynamics (MD) simulation
  • vaccine design for emerging infections
  • multi epitope peptide vaccine
  • in vivo study
Switching Electrolyte Interfacial Model to Engineer Solid Electrolyte Interface for Fast Charging and Wide-Temperature Lithium-Ion Batteries
Year: 2022 DOI:https://doi.org/10.1002/advs.202201893
Authors: Gang Liu, Zhen Cao, Peng Wang, Zheng Ma, Yeguo Zou, et.al.
Advanced Science.
Immunoinformatics-Aided Design and In Vivo Validation of a Peptide-Based Multiepitope Vaccine Targeting Canine Circovirus
Year: 2022 DOI:https://doi.org/10.1021/acsptsci.2c00130
Authors: Vikas Kaushik, Pankaj Jain, Nahid Akhtar, Amit Joshi, Lovi Raj Gupta, et.al.
ACS Pharmacol. Transl. Sci.
  • Immunoinformatics
  • canine circovirus
  • MD simulations
  • multiepitope vaccine
  • molecular docking
Highly dispersed Pd nanoparticles supported on dendritic mesoporous CeZrZnOx for efficient CO2 hydrogenation to methanol
Year: 2022 DOI:https://doi.org/10.1016/j.jcat.2022.07.029
Authors: Mohnnad H. Alabsi, Xingzhu Chen, Xilong Wang, Maolin Zhang, Adrian Ramirez, et.al.
Journal of Catalysis.
  • Dendritic Pd2.0/CZZ
  • Ultra-dispersion
  • Hydrogen dissociation
  • Oxygen vacancy
  • CO2 hydrogenation
  • Methanol
Dipole–Dipole Interaction Induced Electrolyte Interfacial Model To Stabilize Antimony Anode for High-Safety Lithium-Ion Batteries
Year: 2022 DOI:https://doi.org/10.1021/acsenergylett.2c01408
Authors: Qujiang Sun, Zhen Cao, Zheng Ma, Junli Zhang, Haoran Cheng, Xianrong Guo, et.al.
ACS Energy Lett.
A Unified Theory for H2 Evolution on Mo-Based Electrocatalysts
Year: 2022 DOI:https://doi.org/10.1021/acsenergylett.2c02053
Authors: Jeremy A Bau,, Rafia Ahmad, Luigi Cavallo, Magnus Rueping
ACS Energy Lett.
Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS2, WSe2, and Their Lateral Heterojunctions) and Liquid Water
Year: 2022 DOI:https://doi.org/10.3390/ijms231911926
Authors: Zhen Cao, Moussab Harb, Sergey M Kozlov, Luigi Cavallo
Int. J. Mol. Sci.
  • 2D materials
  • transition metal dichalcogenides
  • water 2D materials interface
  • density functional theory; molecular dynamics
The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds
Year: 2022 DOI:https://doi.org/10.1021/acscatal.2c04284
Authors: Bholanath Maity, Thais R Scott, Gautam D Stroscio, , Laura Gagliardi,, Luigi Cavallo
ACS Catalysis.
  • excited states
  • Csp3−H activation
  • photoredox catalysis
  • visible light
  • et.al.
Discerning Roles of Interfacial Model and Solid Electrolyte Interphase Layer for Stabilizing Antimony Anode in Lithium-Ion Batteries
Year: 2022 DOI:https://doi.org/10.1021/acsmaterialslett.2c00679
Authors: Qujiang Sun, Zhen Cao, Zheng Ma, Junli Zhang, et.al.
ACS Materials Lett.
A random forest classifier for protein–protein docking models
Year: 2022 DOI:https://doi.org/10.1093/bioadv/vbab042
Authors: Didier Barradas-Bautista, Zhen Cao, Anna Vangone, Romina Oliva, Luigi Cavallo
Bioinformatics Advances,
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