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2024

  1. Home
  2. Publications
Sensing Hachimoji DNA Bases with Janus MoSH Monolayer Nanodevice: Insights from Density Functional Theory (DFT) and Non-Equilibrium Green’s Function Analysis
Year: 2024 DOI:https://pubs.acs.org/doi/full/10.1021/acsomega.4c05356
Authors: Vasudeo Babar, Sitansh Sharma, Abdul Rajjak Shaikh, Romina Oliva, Mohit Chawla, Luigi Cavallo
ACS omega
Highly Dispersed Pd@ZIF-8 for Photo-Assisted Cross-Couplings and CO2 to Methanol: Activity and Selectivity Insights
Year: 2024 DOI:https://doi.org/10.1002/ange.202409490
Authors: Vijay K Velisoju, Enrique V Ramos‐Fernández, Rajesh Kancherla, Rafia Ahmad, Kuntal Pal, Hend Mohamed, Jose L Cerrillo, Mark J Meijerink, Luigi Cavallo, Magnus Rueping, Pedro Castaño
Angewandte Chemie
Chiral N-Hydroxyalkyl Pyrid-2-Ylidenes: A New Class of Ligands for Copper-Catalyzed Asymmetric Allylic Alkylation
Year: 2024 DOI:https://pubs.acs.org/doi/full/10.1021/acscatal.4c05243
Authors: Dylan Bouëtard, Ziyun Zhang, Thomas Vives, Marie Cordier, Luigi Cavallo, Lucie Jarrige, Laura Falivene, Marc Mauduit
ACS Catalysis
  • N-heterocyclic carbenes
  • pyrid-2-ylidenes
  • copper complexes
  • allylic alkylation
  • Asymmetric catalysis
A Comprehensive Multireference Study of Excited-State Ni–Br Bond Homolysis in (dtbbpy)NiII(aryl)(Br)
Year: 2024 DOI:https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c02572
Authors: Sanchit Kumar, Sayan Dutta, Luigi Cavallo, Bholanath Maity
Inorganic Chemistry
Modulating Decarboxylative Oxidation Photocatalysis by Ligand Engineering of Atomically Precise Copper Nanoclusters
Year: 2024 DOI:https://pubs.acs.org/doi/full/10.1021/jacs.4c08688
Authors: Mohammad Bodiuzzaman, Kathiravan Murugesan, Peng Yuan, Bholanath Maity, Arunachalam Sagadevan, Naveen Malenahalli H, Song Wang, Partha Maity, Mohammed F Alotaibi, Mohammed F Alotaibi, De-en Jiang, Mutalifu Abulikemu, Omar F Mohammed, Luigi Cavallo, Magnus Rueping, Osman M Bakr
Journal of the American Chemical Society
Electron-Donating or -Withdrawing Groups of Carbonate Solvent on Lithium-Ion (De)intercalation Chemistry
Year: 2024 DOI:https://pubs.acs.org/doi/full/10.1021/acsenergylett.4c01920
Authors: Jia Wang, Pushpendra Kumar, Zheng Ma, Honghong Liang, Fei Zhao, Hongliang Xie, Yuqi Wang, Tao Cai, Zhen Cao, Luigi Cavallo, Qian Li, Jun Ming
ACS Energy Letters
Thermodynamic and Kinetic Behaviors of Electrolytes Mediated by Intermolecular Interactions Enabling High-Performance Lithium-Ion Batteries
Year: 2024
Authors: Hongliang Xie, Haoran Cheng, Pushpendra Kumar, Yuqi Wang, Honghong Liang, Tao Cai, Fei Zhao, Zhen Cao, Luigi Cavallo, Zheng Ma, Qian Li, Jun Ming
ACS nano
  • Lithium-ion batteries
  • Electrolyte solvation structure
  • intermolecular interactions
  • thermodynamic properties
  • Li+ desolvation kinetics
T cell epitope based vaccine design while targeting outer capsid proteins of rotavirus strains infecting neonates: an immunoinformatic approach
Year: 2024 DOI:https://www.tandfonline.com/doi/full/10.1080/07391102.2023.2226721
Authors: Arijit Das Sharma, Ravneet Kaur Grewal, Suresh Gorle, Andrés Felipe Cuspoca, Vikas Kaushik, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla
Journal of Biomolecular Structure and Dynamics
  • : Gastrointestinal diarrhea in children
  • Immunoinformatics
  • immune simulation
  • molecular docking
  • MD simulation
  • neonates
  • rotavirus
  • toll like receptors (TLRs)
  • multi-epitope vaccine
Electrolyte Intermolecular Interaction Mediated Nonflammable Potassium-Ion Sulfur Batteries
Year: 2024 DOI:https://pubs.acs.org/doi/full/10.1021/acsenergylett.4c00591
Authors: Honghong Liang, Pushpendra Kumar, Zheng Ma, Fei Zhao, Haoran Cheng, Hongliang Xie, Zhen Cao, Luigi Cavallo, Qian Li, Jun Ming
ACS Energy Letters
Trace ethylene carbonate-mediated low-concentration ether-based electrolytes for high-voltage lithium metal batteries
Year: 2024 DOI:10.1039/D4EE01831A
Authors: Yinghua Chen, Zheng Ma, Yuqi Wang, Pushpendra Kumar, Fei Zhao, Tao Cai, Zhen Cao, Luigi Cavallo, Haoran Cheng, Qian Li, Jun Ming
Energy & Environmental Science
Selectivity descriptors of the catalytic n-hexane cracking process over 10-membered ring zeolites
Year: 2024 DOI:10.1039/D4SC00603H
Authors: Pandong Ma, Hexun Zhou, Yubing Li, Mengheng Wang, Stefan Adrian F Nastase, et.al.
Chemical Science
Low-Temperature and Fast-Charging Lithium Metal Batteries Enabled by Solvent–Solvent Interaction Mediated Electrolyte
Year: 2024 DOI:https://doi.org/10.1021/acs.nanolett.4c01591
Authors: Akang Huang, Zheng Ma, Pushpendra Kumar, Honghong Liang, Tao Cai, Fei Zhao, Zhen Cao, Luigi Cavallo, Qian Li, Jun Ming
Nano Letters.
  • lithium metal battery
  • low-temperature electrolyte
  • solvation structure
  • solvent−solvent interaction
  • Li+ desolvation process
Amorphization of Coordinately Saturated Metal–Organic Frameworks as Electrocatalysts for Superior Seawater Splitting
Year: 2024 DOI:https://doi.org/10.1021/acs.chemmater.4c00725
Authors: Vivekanand Sharma, Paulraj Gnanasekar, Rafia Ahmad, Lukman O. Alimi, Katya M. Aguliar Perez, Luigi Cavallo, Boon S. Ooi, Niveen M. Khashab
Chemistry of Material.
Unveiling Structural and Energetic Characterization of the Emissive RNA Alphabet Anchored in the Methylthieno[3,4-d]pyrimidine Heterocycle Core
Year: 2024 DOI:10.1039/D3CP06136A
Authors: Mohit Chawla, Albert Poater, Romina Oliva, Luigi Cavallo
 Phys. Chem. Chem. Phys.
Detecting Hachimoji DNA: An Eight-Building-Block Genetic System with MoS2 and Janus MoSSe Monolayers
Year: 2024 DOI:https://doi.org/10.1021/acsami.3c18400
Authors: Vasudeo Babar, Sitansh Sharma, Abdul Rajjak Shaikh, Romina Oliva, Mohit Chawla, Luigi Cavallo
ACS Applied Materials & Interfaces.
  • 2D-materials
  • DNA sensing
  • density functional theory
  • MoS2
  • MoSSe
The evolution of stereoselective olefin polymerization modeling
Year: 2024 DOI:https://doi.org/10.1016/j.polymer.2023.126589
Authors: Luigi Cavallo, et.al.
Non-Flammable Electrolyte Mediated by Solvation Chemistry toward High-Voltage Lithium-Ion Batteries
Year: 2024 DOI:https://doi.org/10.1021/acsenergylett.3c02789
Authors: Zheng Ma, Pushpendra Kumar, Honghong Liang, Zhen Cao, Hongliang Xie, Luigi Cavallo, Haoran Cheng, Qian Li, Jun Ming
ACS Energy Lett.
Copper nanoparticles encapsulated in zeolitic imidazolate framework-8 as a stable and selective CO2 hydrogenation catalyst
Year: 2024
Authors: Vijay K Velisoju, Jose L Cerrillo, Rafia Ahmad, Hend Omar Mohamed, Yerrayya Attada, Qingpeng Cheng, Xueli Yao, Lirong Zheng, Osama Shekhah, Selvedin Telalovic, Javier Narciso, Luigi Cavallo, Yu Han, Mohamed Eddaoudi, Enrique V Ramos-Fernández, Pedro Castaño
Nature Communications.
Multiple neighboring active sites of an atomically precise copper nanocluster catalyst for efficient bond-forming reactions
Year: 2024 DOI:10.1039/D4MH00098F
Authors: Atanu Ghosh, Arunachalam Sagadevan, Kathiravan Murugesan, Stefan Adrian F. Nastase, Bholanath Maity, Mohammad Bodiuzzaman, Aleksander Shkurenko, Mohamed Nejib Hedhili, Jun Yin, Omar F. Mohammed, Mohamed Eddaoudi, Luigi Cavallo, Magnus Rueping, Osman M. Bakr
Materials Horizons
Ballistic electrolyte ion transport with undisturbed pathways for ultrahigh-rate electrochemical energy storage devices
Year: 2024 DOI:10.1039/D3EE03819J
Authors: Situo Cheng, Zhen Cao, Yupeng Liu, Junli Zhang, Luigi Cavallo, Erqing Xie, Jiecai Fu
Energy & Environmental Science
High Voltage Electrolyte Design Mediated by Advanced Solvation Chemistry Toward High Energy Density and Fast Charging Lithium-Ion Batteries
Year: 2024 DOI:https://doi.org/10.1002/aenm.202304321
Authors: Haoran Cheng, Zheng Ma, Pushpendra Kumar, Honghong Liang, Zhen Cao, Hongliang Xie, Luigi Cavallo, Yang‐Kook Sun, Hun Kim, Qian Li, Jun Ming
Advanced Energy Materials.
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Year: 2024 DOI:https://doi.org/10.1016/j.rsurfi.2023.100175
Authors: Abdul Rajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J Pajski, Sadain Zafar, Raisul Awal Mahmood, et.al.
Results in Surfaces and Interfaces
  • Ionic liquid
  • CO2
  • Sustainable catalysis
  • Molecular dynamics
  • DFT calculations
Synthesis of cyclohepta[b]indoles via gold mediated energy transfer photocatalysis
Year: 2024 DOI:https://doi.org/10.1039/d4cc00379a
Authors: Yuan Zhao, Vladislav A. Voloshkin, Ekaterina A. Martynova, Bholanath Maity, Luigi Cavallo, Steven P. Nolan
Chemical Communication.
The Resorcinarene Hexameric Capsule as a Supramolecular Photoacid to Trigger Olefin Hydroarylation in Confined Space
Year: 2024 DOI:https://doi.org/10.1002/chem.202303678
Authors: Giuseppina Ferrino, Margherita De Rosa, Paolo Della Sala, Carmine Gaeta, Carmen Talotta, Annunziata Soriente, Zhen Cao, Dr. Bholanath Maity, Luigi Cavallo, Placido Neri
Chemistry A European Journal
Photoexcitation of Distinct Divalent Palladium Complexes in Cross-Coupling Amination Under Air
Year: 2024 DOI:https://doi.org/10.1002/ange.202314508
Authors: Rajesh Kancherla, Kuntal Pal, Bo Li, Bholanath Maity, Luigi Cavallo, Magnus Rueping, Dr. Sayan Dutta, Dr. Krishnamoorthy Muralirajan
Angewandte Chemie. 
  • Palladium
  • Aryl  Halides
  • Anilines
  • DFTCalculations
  • Cross-couplings
Electronic Perturbation of Isolated Fe Coordination Structure for Enhanced Nitrogen Fixation
Year: 2024 DOI:https://doi.org/10.1021/acsnano.3c06212
Authors: Bin Chang, Zhen Cao, Yuanfu Ren, Cailing Chen, Luigi Cavallo, Fazal Raziq, Shouwei Zuo, Weijia Zhou, Yu Han, Huabin Zhang
ACS Nano
  • Electronic perturbation
  • single-atom iron site
  • coordination structure optimization
  • electrochemical nitrogen reduction
  • Ammonia synthesis
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