2023

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

Authors: Stefan Adrian Nastase, Yiru Ye, Sang-Ho Chung, et.al.

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.

Research Square.

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.

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

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.