2022

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,

2022

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