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2023

  1. Home
  2. Publications
Simple synthetic access to [Au(IBiox)Cl] complexes
Year: 2023 DOI:https://doi.org/10.1039/D3DT01357J
Authors: Ekaterina A Martynova, Marco Zuccarello, Domenic Kronenberg, Agnieszka Czapik, Ziyun Zhang, Kristof Van Hecke, Olivier Baudoin, Luigi Cavallo, Steven P Nolan, et.al.
Dalton trans.
Gold complexes with remote-substituted amino N-heterocyclic carbenes
Year: 2023 DOI:https://doi.org/10.1039/D3DT02086J
Authors: Sofie M. P. Vanden Broeck, Nikolaos V. Tzouras, Busra Dereli, Luigi Cavallo, et.al.
Dalton Trans.
Site selective gold(I)-catalysed benzylic C–H amination via an intermolecular hydride transfer to triazolinediones
Year: 2023 DOI:https://doi.org/10.1039/D3SC03683A
Authors: Kevin Bevernaege, Nikolaos V Tzouras, Albert Poater, Luigi Cavallo, Steven P Nolan, Fady Nahra, Johan M Winne
Chemical Science
Bio-inspired Halogen Bonding-Promoted Cross Coupling for the Synthesis of Organoselenium Compounds
Year: 2023 DOI:https://doi.org/10.1021/acscatal.3c04601
Authors: Bo Li, Liang Yi, Bholanath Maity, Jiaqi Jia, Yuqin Shen, Xiang-Yu Chen, Luigi Cavallo, Magnus Rueping
ACS Catalysis.
  • photochemistry
  • organoselenium compounds
  • EDA complex
  • halogen bonding
  • chalcogen
  • photoredox catalysis
  • amino acid
  • late-stage functionalization
Mechanistic insights into excited-state palladium catalysis for C–S bond formations and dehydrogenative sulfonylation of amines
Year: 2023 DOI:https://doi.org/10.1038/s41467-023-42392-2
Authors: Rajesh Kancherla, Bholanath Maity, Safakath Karuthedath, Frédéric Laquai, Luigi Cavallo, Magnus Rueping, et.al.
Nature Communications.
High potential for biomass-degrading CAZymes revealed by pine forest soil metagenomics
Year: 2023 DOI:https://doi.org/10.1080/07391102.2023.2262600
Authors: Sonam Kumari, Jorge S Leon Magdaleno, Ravneet Kaur Grewal, Manik Prabhu Narsing Rao, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla, Manoj Kumar
JOURNAL OF BIOMOLECULAR STRUCTURE AND DYNAMICS.
  • CAZy database
  • cellulose
  • glycosyl hydrolase
  • netarhat
  • shotgun sequencing
Selectivity of Electrochemical CO2 Reduction on Metal Electrodes: The Role of the Surface Oxidized Layer
Year: 2023 DOI:https://doi.org/10.1021/acscatal.3c01970
Authors: Xingzhu Chen, Luigi Cavallo, Kuo-Wei Huang
ACS Catalysis.
  • electrochemical CO2 reduction
  • CO2 adsorption
  • metal electrodes
  • carbon monoxide
  • Reaction mechanism
  • formate
  • Density functional theory (DFT)
Unraveling New Role of Binder Functional Group as a Probe to Detect Dynamic Lithium-Ion De-Solvation Process toward High Electrode Performances
Year: 2023 DOI:https://doi.org/10.1002/adfm.202305974
Authors: Yuqi Wang, Zheng Ma, Zhen Cao, Tao Cai,, Gang Liu, et.al.
Advanced Functional Materials.
Solvent–Solvent Interaction Mediated Lithium-Ion (De)intercalation Chemistry in Propylene Carbonate Based Electrolytes for Lithium–Sulfur Batteries
Year: 2023 DOI:https://doi.org/10.1021/acsnano.3c04790
Authors: Honghong Liang, Zheng Ma, Yuqi Wang, Fei Zhao, Zhen Cao, et.al.
ACS Nano.
  • electrolyte
  • solvation structure
  • solvent−solvent interaction
  • ion intercalation chemistry
  • lithium-ion batteries
  • et.al.
Simulated 13c Chemical Shifts Used to Investigate Zeolite Catalysis
Year: 2023 DOI:https://doi.org/10.1016/j.jcat.2023.115183
Authors: Stefan Adrian Nastase, Yiru Ye, Sang-Ho Chung, Teng Li, Javier Ruiz-Martinez, Abhishek Dutta Chowdhury, Luigi Cavallo
Journal of Catalysis.
  • zeolite catalysis
  • 13C chemical shifts of oxygenates and olefins
  • mobile or immobile species
On the origin of initial hydrocarbons in methanol-to-hydrocarbons reaction
Year: 2023 DOI:: https://doi.org/10.21203/rs.3.rs-3224692/v1
Authors: Ruiz-Martinez, Javier, Li, Teng, Chung, Sang-Ho, et.al.
Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-Zsm-5
Year: 2023 DOI:https://dx.doi.org/10.2139/ssrn.4516423
Authors: Stefan Adrian Nastase, Luigi Cavallo
  • zeolite acidity
  • acid site configuration
  • zeolite selectivity
Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl2] Catalysts: Reaction Development, Scope, and Mechanism
Year: 2023 DOI:https://doi.org/10.1021/acs.joc.3c00912
Authors: Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, et.al.
Organic Chemistry
Toward α-1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6
Year: 2023 DOI:https://doi.org/10.1002/jcb.30440
Authors: Jorge Samuel Leon Magdaleno, Ravneet K Grewal, osé L Medina‐Franco, Romina Oliva, et.al.
Cellular Biochemistry.
T cell epitope based vaccine design while targeting outer capsid proteins of rotavirus strains infecting neonates: an immunoinformatics approach
Year: 2023 DOI:https://doi.org/10.1080/07391102.2023.2226721
Authors: Arijit Das Sharma, Ravneet Kaur Grewal, Suresh Gorle, Andrés Felipe Cuspoca, Vikas Kaushik, et.al.
Biomolecular Structure and Dynamic.
  • Hesperetin
  • binding mechanism
  • fluorescence
  • et.al.
Electrolyte-Mediated Misconception of Carbon-Based Electrode Performance and Beyond in Metal-Ion Batteries
Year: 2023 DOI:https://doi.org/10.1002/aenm.202301354
Authors: Yuqi Wang, Zhen Cao, Wandi Wahyudi,, Zheng Ma, Yao Liang, Luigi Cavallo, et.al.
Advanced Energy Materials.
The mechanism of visible light-induced C–C cross-coupling by Csp3–H bond activation
Year: 2023 DOI:https://doi.org/10.1039/D2CS00960A
Authors: Bholanath Maity, Sayan Dutta,, Luigi Cavallo
Chem. Soc. Rev.
  • photoredox catalysis
  • excited states
  • Cross-couplings
Acetylene Semi-Hydrogenation on Intermetallic Ni–In Catalysts: Ni Ensemble and Acetylene Coverage Effects from a Theoretical Analysis
Year: 2023 DOI:https://doi.org/10.1021/acscatal.3c01175
Authors: Zahra Almisbaa,, Hassan A Aljama, Khalid Almajnouni, Luigi Cavallo, Philippe Sautet
ACS Catalysis.
  • hydrogenation
  • oligomerization reactions
  • intermetallics
  • microkinetic model
  • high coverage
PtII-N-Heterocyclic Carbene Complexes in Solvent-Free Alkene Hydrosilylation
Year: 2023 DOI:10.1002/chem.202301259
Authors: Benon Maliszewski,, Luigi Cavallo, Albert Poater, et.al.
Chemistry A European Journal.
  • N-heterocyclic carbenes
  • alkenes
  • hydrosilylation
  • platinum
  • solvent-free catalysi
Interfacial and Interphasial Chemistry of Electrolyte Components to Invoke High-Performance Antimony Anodes and Non-Flammable Lithium-Ion Batteries
Year: 2023 DOI:10.1002/adfm.202210292
Authors: Qujiang Sun, Zhen Cao, Zheng Ma, Junli Zhang, Wandi Wahyudi,, Gang Liu, Haoran Cheng, Tao Cai,, Erqing Xie, Luigi Cavallo, Qian Li, Jun Ming
Advanced  Functional Materials.
Bimetallic Fe–Co catalysts for the one step selective hydrogenation of CO2 to liquid hydrocarbons.
Year: 2023 DOI:10.1039/d2cy01880b
Authors: Wei Wang, Ekaterina Toshcheva, Adrian Ramirez, Genrikh Shterk, Rafia Ahmad, Mustafa Caglayan, Jose Luis Cerrillo, Gerard Clancy, Tuiana B. Shoinkhorova, Nibras Hijazi, Luigi Cavallo, Jorge Gascon
Catal. Sci. Technol.
Understanding W/H-ZSM-5 catalysts for the dehydroaromatization of methane
Year: 2023 DOI:10.1039/d3cy00103b
Authors: Mustafa Çağlayan, a Abdallah Nassereddine, Stefan-Adrian F. Nastase, Antonio Aguilar-Tapia, Alla Dikhtiarenko, Sang-Ho Chung, Genrikh Shterk, Tuiana Shoinkhorova, Jean-Louis Hazemann,, b Javier Ruiz-Martinez, Luigi Cavallo, Samy Ould-Chikh, Jorge Gascon
Catal. Sci. Technol.
Merging Rh-Catalyzed C-H Functionalization and Cascade Cyclization to Enable Propargylic Alcohols as Three-Carbon Synthons
Year: 2023 DOI:10.1002/chem.202203055
Authors: Prajyot Jayadev Nagtilak, Manoj V Mane, Tuiana Shoinkhorova, Luigi Cavallo, Dean J Tantillo, Manmohan Kapur
Chemistry A European Journal.
A Symmetric Aqueous Magnesium Ion Supercapattery Based on Covalent Organic Frameworks
Year: 2023 DOI:1002/aenm.202203193
Authors: Guodong Zou, Zhengnan Tian,, Vinayak S. Kale, Wenxi Wang, Sharath Kandembeth, Zhen Cao, Jing Guo, Justyna Czaban-Jóźwiak, Luigi Cavallo, Osama Shekhah, Mohamed Eddaoudi, Husam N. Alshareef
Advanced Energy Materials.
Constructing Active BN Sites in Carbon Nanosheets for High-Capacity and Fast Charging Toward Potassium Ion Storage.
Year: 2023 DOI:https://doi.org/10.1002/smll.202300440
Authors: Liuqian Yang, Zhen Cao, Jian Yin, Chunyan Wang, , Dandan Ouyang, , Hui Zhu, Yanan Wang, Luigi Cavallo, Husam N. Alshareef, Jiao Yin
NANO. MICRO Small.
Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies of neutral H,C,O-compounds
Year: 2023 DOI:https://doi.org/10.1002/jcc.27033
Authors: Yury Minenkov, Luigi Cavallo, Kirk A. Peterson
J.Comput.Chem.
  • atomization energies
  • basis set
  • diffuse functions
  • DLPNO-CCSD(T1
  • enthalpy of formation
Non-Flammable Electrolyte Enables High-Voltage and Wide-Temperature Lithium-Ion Batteries with Fast Charging
Year: 2023 DOI:https://doi.org/10.1002/ange.202216189
Authors: YeguoZou, Zheng Ma, Gang Liu, Qian Li, DongmingYin, XuejianSh, Zhen Cao, ZhengnanTian, Hun Kim, YingjunGuo, ChunshengSun, Luigi Cavallo, Limin Wang, HusamN. Alsharee, Yang-KookSun, Prof. Jun Ming, et.al.
Angewandte Chemie.
Discriminating physiological from non-physiological interfaces in structures of protein complexes: a community-wide study
Year: 2023 DOI:https://doi.org/10.1002/pmic.202200323
Authors: Hugo Schweke1, , Qifang Xu2 ,, Gerardo Tauriello, Lorenzo Pantolini, et.al.
Proteomics.
Secreted Aspartyl Proteinases Targeted Multi-Epitope Vaccine Design for Candida dubliniensis Using Immunoinformatics.
Year: 2023 DOI:https://doi.org/10.3390/vaccines11020364
Authors: Nahid Akhtar, Jorge Samuel Leon Magdaleno, Suryakant Ranjan, Atif Khurshid Wani, Romina Oliva, Abdul Rajjak Shaikh, Luigi Cavallo, et.al.
Vaccines.
  • Candida dubliniensis;
  • candidiasis
  • Immunoinformatics
  • molecular docking
  • molecular dynamic simulations
  • multi-epitope vaccine
Improving classification of correct and incorrect protein–protein docking models by augmenting the training set
Year: 2023 DOI:https://doi.org/10.1093/bioadv/vbad012
Authors: Didier Barradas-Bautista, Ali Almajed, Romina Oliva, Panos Kalnis, Luigi Cavallo
Bioinformatics Advances.
Modulating stereoselectivity in allylic C(sp3)-H bond arylations via nickel and photoredox catalysis
Year: 2023
Authors: Long Huang, Marcin Szewczyk,, Rajesh Kancherla, Bholanath Maity, Chen Zhu, Luigi Cavallo, Magnus Rueping
Nature Communications.
Weak Solvent–Solvent Interaction Enables High Stability of Battery Electrolyte
Year: 2023 DOI:https://doi.org/10.1021/acsenergylett.3c00052
Authors: Yuqi Wang, Zhen Cao, Zheng Ma, Gang Liu, Haoran Cheng, Yeguo Zou, Luigi Cavallo, Qian Li, Jun Ming
ACS Energy Lett.
Ruthenium-Catalyzed Regioselective 1,2-Hydrosilylation of N-Heteroarenes
Year: 2023 DOI:https://doi.org/10.1002/ejoc.202201466
Authors: Xinyuan Ma, Dr. Manoj V. Mane, , Prof. Luigi Cavallo, Prof. Steven P. Nolan
Eur. J. Org. Chem.
Influence of active-site proximity in zeolites on Brønsted acid-catalyzed reactions at the microscopic and mesoscopic levels
Year: 2023 DOI:https://doi.org/10.1016/j.checat.2023.100540
Authors: Teng Li, Sang-Ho Chung, Stefan Nastase, Adrian Galilea,, Yan Wang, Ildar Mukhambetov, et.al.
Chem Catalysis
  • zeolite
  • aluminum distribution
  • paired acid sites
  • Al zoning
  • hollow zeolite
  • methanol to aromatics
Ambivalent Role of Rotamers in Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Enantioselective Ring-Opening Cross-Metathesis
Year: 2023 DOI:https://doi.org/10.1021/acs.organomet.3c00054
Authors: Jennifer Morvan, François Vermersch, Ziyun Zhang, Thomas Vives, Thierry Roisnel, Christophe Crévisy, Laura Falivene, Luigi Cavallo, et.al.
Organometallics.
Ammonia Synthesis via an Associative Mechanism on Alkali Earth Metal Sites of Ca3CrN3H
Year: 2023 DOI:https://doi.org/10.1002/cssc.202300234
Authors: Yu Cao, Ekaterina Toshcheva, Walid Almaksoud, Rafia Ahmad, atsuya Tsumori,, , Prof. Luigi Cavallo, et.al.
ChemSusChem.
A two-dimensional cation-deficient Ti0.87O2 artificial protection layer for stable sodium metal anodes
Year: 2023 DOI:https://doi.org/10.1016/j.mtener.2023.101271
Authors: Wenli Zhao, Zhen Cao, Zahra Bayhan, Hanfeng Liang, Yongjiu Lei, Long Chen, Luigi Cavallo, et.al.
Materials Today Energy.
  • Cation-deficien
  • Ti0.87O2
  • Dendrite suppression
  • Na-metal anodes
  • Batteries
Intermolecular Interactions Mediated Nonflammable Electrolyte for High-Voltage Lithium Metal Batteries in Wide Temperature
Year: 2023 DOI:https://doi.org/10.1002/aenm.202300443
Authors: Yeguo Zou, Gang Liu, Yuqi Wan, Qian Li, Zheng Ma, Dongming Yin, Yao Liang, Zhen Cao, Luigi Cavallo, et.al.
Advanced Energy Materials.
Theoretical Underpinning of Synergetic Ir/Cu-Metallaphotoredox Catalysis in Multicomponent C–N Cross-Coupling Reactions
Year: 2023 DOI:https://doi.org/10.1021/acscatal.3c00567
Authors: Manoj V. Mane, Sayan Dutta,, Luigi Cavallo, Bholanath Maity
ACS Catal.
  • multicomponent reaction
  • photoredox catalysis
  • C−N coupling
  • visible light
  • single electron transfer
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