2021

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.

2021

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