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2021

  1. Home
  2. Publications
Iron–Cobalt-Based Materials: An Efficient Bimetallic Catalyst for Ammonia Synthesis at Low Temperatures
Year: 2021 DOI:https://doi.org/10.1021/acscatal.1c05078
Authors: Rohit K Rai, Walid Al Maksoud, Natalia Morlanés, Moussab Harb, Rafia Ahmad, et.al.
ACS publications
  • Ammonia synthesis
  • carbon embedded bimetallic nanoparticles
  • iron and cobalt phthalocyanines
  • Co−Fe catalyst
  • et.al.
Preferred Orientation of TiN Coatings Enables Stable Zinc Anodes
Year: 2021 DOI:https://doi.org/10.1021/acsenergylett.1c02299
Authors: Jiaxian Zheng, Zhen Cao, Fangwang Ming, Luigi Cavallo, et.al.
American Chemical Society
Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment
Year: 2021 DOI:https://doi.org/10.1002/prot.26222
Authors: Marc F Lensink, Guillaume Brysbaert, héo Mauri, Nurul Nadzirin, et.al.
Proteins
Mechanistic Understanding of Arylation vs Alkylation of Aliphatic Csp3–H Bonds by Decatungstate–Nickel Catalysis
Year: 2021 DOI:https://doi.org/10.1021/acscatal.1c04142
Authors: Bholanath Maity, Chen Zhu, Magnus Rueping, Luigi Cavallo
ACS Catalysis
  • alkyl−alkyl bond formation
  • Csp3−H activation
  • photoredox catalysis
  • visible light
  • et.al.
Selectivity descriptors for the direct hydrogenation of CO2 to hydrocarbons during zeolite-mediated bifunctional catalysis
Year: 2021
Authors: Adrian Ramirez, Xuan Gong, Mustafa Caglayan, Stefan-Adrian F. Nastase, Edy Abou-Hamad, et.al.
Nature Communications
Interfacial Model Deciphering High-Voltage Electrolytes for High Energy Density, High Safety, and Fast-Charging Lithium-Ion Batteries
Year: 2021 DOI:https://doi.org/10.1002/adma.202102964
Authors: Yeguo Zou, Zhen Cao, Junli Zhang, Yingqiang Wu, et.al.
Advanced Materials
Molecular Engineering of Covalent Organic Framework Cathodes for Enhanced Zinc-Ion Batteries
Year: 2021 DOI:https://doi.org/10.1002/adma.202103617
Authors: Wenxi Wang, Vinayak S Kale, Zhen Cao, Yougjiu Lei, et.al.
Advanced Materials.
Chelation enforcing a dual gold configuration in the catalytic hydrophenoxylation of alkynes
Year: 2021 DOI:https://doi.org/10.1002/aoc.6362
Authors: Sílvia Escayola, Jordi Poater, Miguel Ramos, Luigi Cavallo, et.al.
Appl Organomet Chem.
Au⋅⋅⋅H−C Hydrogen Bonds as Design Principle in Gold(I) Catalysis
Year: 2021 DOI:https://doi.org/10.1002/anie.202108581
Authors: Heidar Darmandeh, Julian Löffler, Nikolaos V Tzouras, Busra Dereli, et.al.
German Chemical Society
Illuminating the Intrinsic Effect of Water Co-feeding on Methane Dehydroaromatization: A Comprehensive Study
Year: 2021 DOI:https://doi.org/10.1021/acscatal.1c02763
Authors: Alessandra Lucini Paioni, Busra Dereli, et.al.
ACS Publications
  • methane dehydroaromatization
  • water co-feeding
  • zeolites
  • bifunctional catalysts
  • et.al.
Construction of hydroxide pn junction for water splitting electrocatalysis
Year: 2021 DOI:https://doi.org/10.1016/j.apcatb.2021.120160
Authors: Ye Zeng, Zhen Cao, Jizhang Liao, Hanfeng Liang, et.al.
Applied Catalysis B: Environmental
Spontaneous Production of Ultrastable Reactive Oxygen Species on Titanium Oxide Surfaces Modified with Organic Ligands
Year: 2021 DOI:https://doi.org/10.1002/admi.202100629
Authors: Ida Ritacco, Claudio Imparato, Dr. Laura Falivene, Luigi Cavallo, et.al.
Advanced Materials Interfaces

Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study
Year: 2021 DOI:https://doi.org/10.1016/j.molliq.2021.116433
Authors: Abdul Rajjak Shaikh, Mohit Chawla, Ahmed Abdi Hassan, et.al.
Molecular Liquids
  • Asphaltene
  • Adsorption
  • Molecular dynamics
  • Density functional theory
  • et.al.
Structural Insights in Mammalian Sialyltransferases and Fucosyltransferases: We Have Come a Long Way, but It Is Still a Long Way Down
Year: 2021 DOI:https://doi.org/10.3390/molecules26175203
Authors: Ravneet Kaur Grewal, Abdul Rajjak Shaikh, Suresh Gorle, Manjeet Kaur, et.al.
Molecules.
  • sialyltransferase
  • fucosyltransferase
  • glyocosyltransferases in cancer
  • et.al.
Simple Synthetic Routes to Carbene-M-Amido (MCu, Ag, Au) Complexes for Luminescence and Photocatalysis Applications
Year: 2021 DOI:https://doi.org/10.1002/chem.202101476
Authors: Nikolaos V Tzouras, Ekaterina A Martynova, Xinyuan Ma, Thomas Scattolin, et.al.
Chemistry A European journal
Unlocking mixed oxides with unprecedented stoichiometries from heterometallic metalorganic frameworks for the catalytic hydrogenation of CO2
Year: 2021 DOI:https://doi.org/10.1016/j.checat.2021.03.010
Authors: Javier Castells-Gil, Samy Ould-Chikh, Adrian Ramírez, Rafia Ahmad, et.al.
Chem Catalysis.
Synthesis of Gold(I)−Trifluoromethyl Complexes and their Role in Generating Spectroscopic Evidence for a Gold(I)−Difluorocarbene Species
Year: 2021 DOI:https://doi.org/10.1002/chem.202100195
Authors: Sofie MP Vanden Broeck, David J Nelson, Alba Collado, Laura Falivene, Luigi Cavallo, et.al.
Chemistry A European Journal.
Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts
Year: 2021 DOI:https://doi.org/10.1016/j.mcat.2021.111612
Authors: Mona O Albalawi, Dr. Laura Falivene, Abdesslem Jedidi, et.al.
Molecular Catalysis.
  • Olefins metathesis
  • Reaction mechanism
  • Hoveyda-Grubbs catalysts
  • DFT calculations
Operando Elucidation on the Working State of Immobilized Fluorinated Iron Porphyrin for Selective Aqueous Electroreduction of CO2 to CO
Year: 2021 DOI:https://doi.org/10.1021/acscatal.1c01157
Authors: assan Ait Ahsaine, Busra Dereli, Angel T Garcia-Esparza, Marco Reinhard, et.al.
ACS Catalysis.
  • electrocatalytic CO2 reduction
  • in operando spectroscopy
  • immobilized molecular catalyst
  • iron porphyrin
  • fluorinated functionality
Electrolyte Chemistry in 3D Metal Oxide Nanorod Arrays Deciphers Lithium Dendrite-Free Plating/Stripping Behaviors for High-Performance Lithium Batteries
Year: 2021 DOI:https://doi.org/10.1021/acs.jpclett.1c01049
Authors: Qian Li, Zhen Cao, Gang Liu, Haoran Cheng, Yingqiang Wu, et.al.
J. Phys. Chem. Lett.
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization
Year: 2021
Authors: Sílvia Escayola, Artur Brotons-Rufes, et.al.
Optically and Electrocatalytically Decoupled Si Photocathodes with a Porous Carbon Nitride Catalyst for Nitrogen Reduction with Over 61.8% Faradaic Efficiency
Year: 2021 DOI:https://doi.org/10.1002/adma.202100812
Authors: Karthik Peramaiah, Vinoth Ramalingam, Hui‐Chun Fu, Merfat M Alsabban, Rafia Ahmad, Luigi Cavallo, et.al.
Advanced Materials. 
D936Y and Other Mutations in the Fusion Core of the SARS-CoV-2 Spike Protein Heptad Repeat 1: Frequency, Geographical Distribution, and Structural Effect
Year: 2021 DOI:https://doi.org/10.3390/molecules26092622
Authors: 2 , Romina Oliva, Abdul Rajjak Shaikh, Andrea Petta, Anna Vangone, Luigi Cavallo
  • COVID-19
  • spike protein
  • mutations
  • Ab initio molecular dynamics
  • infectivity
Chemically Induced Mismatch of Rings and Stations in [3]Rotaxanes
Year: 2021 DOI:https://doi.org/10.1021/jacs.1c02230
Authors: Massimiliano Curcio, Federico Nicoli, Erica Paltrinieri, Ettore Fois, et.al.
 Journal of the American Chemical Society.
Highly Active Heterogeneous Catalyst for Ethylene Dimerization Prepared by Selectively Doping Ni on the Surface of a Zeolitic Imidazolate Framework
Year: 2021 DOI:https://doi.org/10.1021/jacs.1c02272
Authors: Cailing Chen, Mohammed R Alalouni, Xinglong Dong, Zhen Cao, et.al.
J. Am. Chem. Soc.
Need for Rationally Designed SnWO4 Photo(electro)catalysts to Overcome the Performance Limitations for O2 and H2 Evolution Reactions
Year: 2021 DOI:https://doi.org/10.1021/acs.jpcc.0c11614
Authors: Luis Miguel Azofra, Luigi Cavallo, Jean-Marie Basset, Moussab Harb
J. Phys. Chem. C 
A Multivariate Linear Regression Approach to Predict Ethene/1-Olefin Copolymerization Statistics Promoted by Group 4 Catalysts
Year: 2021 DOI:https://doi.org/10.1021/acscatal.0c04856
Authors: Bholanath Maity, Zhen Cao, Jugal Kumawat, Virendrakumar Gupta, Luigi Cavallo
ACS Catalysis.
[Ag9(1,2-BDT)6]3–: How Square-Pyramidal Building Blocks Self-Assemble into the Smallest Silver Nanocluster
Year: 2021 DOI:https://doi.org/10.1021/acs.inorgchem.1c00334
Authors: Badriah J. Alamer, Megalamane S. Bootharaju, Sergey M. Kozlov, Zhen Cao, et.al.
Inorganic Chemistry.
Hybrid monomer design for unifying conflicting polymerizability, recyclability, and performance properties
Year: 2021 DOI:https://doi.org/10.1016/j.chempr.2021.02.003
Authors: Changxia Shi, Zi-Chen Li, Lucia Caporaso, Luigi Cavallo, et.al.
Chem.
Adsorptive Molecular Sieving of Styrene over Ethylbenzene by Trianglimine Crystals
Year: 2021 DOI:https://doi.org/10.1021/jacs.0c13019
Authors: Avishek Dey, Santanu Chand, Bholanath Maity, Prashant M Bhatt, Munmun Ghosh, et.al.
  Journal of the American Chemical Society.
Superconductivity and High-Pressure Performance of 2D Mo2C Crystals
Year: 2021 DOI:https://doi.org/10.1021/acs.jpclett.1c00071
Authors: Junli Zhang, Zhen Cao, Xin He, Wenhao Liu, Luigi Cavallo, et.al.
J. Phys. Chem. Lett.
Tungsten Blue Oxide as a Reusable Electrocatalyst for Acidic Water Oxidation by Plasma-Induced Vacancy Engineering
Year: 2021 DOI:https://doi.org/10.31635/ccschem.020.202000325
Authors: Hanfeng Liang, Zhen Cao, Chuan Xia, Fangwang Ming, et.al.
CCS Chemistry.
Electrolyte-Mediated Stabilization of High-Capacity Micro-Sized Antimony Anodes for Potassium-Ion Batteries
Year: 2021 DOI:https://doi.org/10.1002/adma.202005993
Authors: Lin Zhou, Zhen Cao, Jiao Zhang, Hraoran Cheng, Gang Liu, et.al.
Advanced Materials.
Active and stable Fe-based catalyst, mechanism, and key role of alkali promoters in ammonia synthesis
Year: 2021 DOI:https://doi.org/10.1016/j.jcat.2020.10.031
Authors: Walid Al Maksoud, Rohit K Ra, Natalia Morlanés, Moussab Harb, Rafia Ahmad, et.al.
Journal  of Catalysis.
  • Ammonia synthesis
  • Iron phthalocyanines
  • Non-dissociative mechanism
  • Alkali promoters
  • et.al.
Need for Rationally Designed SnWO₄ Photo (electro) catalysts to Overcome the Performance Limitations for O₂ and H₂ Evolution Reactions
Year: 2021
Authors: Luis Miguel Azofra, Luigi Cavallo, et.al.
Molecular recognition and adsorptive separation of m-xylene by trianglimine crystals
Year: 2021 DOI:10.1039/D1CC03531B
Authors: Avishek Dey, Santanu Chand, Munmun Ghosh, Monerah Altamimy, Bholanath Maity, et.al.
Chem. Commun.
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Year: 2021 DOI:https://doi.org/10.1002/aoc.6362
Authors: Sílvia Escayola, Jordi Poater, Miguel Ramos, Jesús Antonio Luque-Urrutia, Josep Duran, Sílvia Simon, et.al.
Appl Organomet Chem. 
Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents.
Year: 2021 DOI:10.1039/D1CP01454D
Authors: Daniil Itkis, Luigi Cavallo, Lada V Yashina, et.al.
Appl Organomet Chem.
Conversion of Pd(I) off-cycle species into highly efficient cross-coupling catalysts
Year: 2021 DOI:10.1039/D1DT00929J
Authors: Yaxu Liu, Vladislav A Voloshkin, Thomas Scattolin, Luigi Cavallo, et.al.
Dalton Transactions.
Suzuki–Miyaura cross-coupling of esters by selective O–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2 precatalysts: catalyst evaluation and mechanism
Year: 2021 DOI:10.1039/D1CY00312G
Authors: Shiyi Yang, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, et.al.
Catal. Sci. Technol.
Replacing thymine with a strongly pairing fifth Base: A combined quantum mechanics and molecular dynamics study
Year: 2021 DOI:https://doi.org/10.1016/j.csbj.2021.02.006
Authors: Mohit Chawla, Suresh Gorle, Abdul Rajjak Shaikh, Romina Oliva, Luigi Cavallo
Computational and Structural Biotechnology Journal.
  • Nucleic acids
  • Quantum chemical studies
  • Molecular dynamic studies
  • et.al.
Design, scope and mechanism of highly active and selective chiral NHC–iridium catalysts for the intramolecular hydroamination of a variety of unactivated aminoalkenes
Year: 2021 DOI:10.1039/D0SC05884J
Authors: Daven Foster, Pengchao Gao, Ziyun Zhang, Gellért Sipos, Laura Falivene, et.al.
Chem. Sci.
CO2 hydrogenation to methanol and hydrocarbons over bifunctional Zn-doped ZrO2/zeolite catalysts
Year: 2021 DOI:10.1039/D0CY01550D
Authors: Pierfrancesco Ticali, Davide Salusso, Rafia Ahmad, Christian Ahoba-Sam, Adrian Ramirez, et.al.
Catal. Sci. Technol.
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