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npj Computational Materials 2022年第1期8卷 1135-1145页

作者： Shuang Han Giovanni Barcaro Alessandro Fortunelli Steen Lysgaard Tejs Vegge Heine Anton Hansen Department of Energy Conversion and Storage Technical University of DenmarkFysikvej2800Kgs.LyngbyDenmark cnr-iccom&ipcf Consiglio Nazionale delle Ricerchevia G.Moruzzi 156124PisaItaly

The structural stability of nanoalloys is a challenging research subject due to the complexity of size,shape,composition,and chemical *** genetic algorithm is a popular global optimization method that can efficiently search for the ground-state nanoalloy ***,the algorithm suffers from three significant limitations:the efficiency and accuracy of the energy evaluator and the algorithm’s *** we describe the construction of a neural network potential intended for rapid and accurate energy predictions of Pt-Ni nanoalloys of various sizes,shapes,and *** further introduce a symmetry-constrained genetic algorithm that significantly improves the efficiency and viability of the algorithm for realistic size *** combination of the two allows us to explore the space of homotops and compositions of Pt-Ni nanoalloys consisting of up to 4033 atoms and quantitatively report the interplay of shape,size,and composition on the dominant chemical ordering patterns.

关键词： structure symmetry constrained

The complex role of protocadherin-19 in brain function:a focus on the oxytocin system

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Neural Regeneration Research 2025年第11期20卷 3211-3212页

作者： Sara Mazzoleni Marta Busnelli Silvia Bassani cnr Institute of Neuroscience Vedano al LambroItaly NeuroMi Milan Center for Neuroscience MilanItaly

Mutations in the protocadherin-19(PCDH19)gene(Xq22.1)cause the X-linked syndrome known as developmental and epileptic encephalopathy 9(DEE9,OMIM#300088)(Dibbens et al.,2008).DEE9 is characterized by early-onset clustering epilepsy associated with intellectual disability ranging from mild to profound,autism spectrum disorder,and other neuropsychiatric features including schizophrenia,anxiety,attentiondeficit/hyperactivity,and obsessive or aggressive *** seizures may become less frequent in adolescence,psychiatric comorbidities persist and often worsen with age(Dibbens et al.,2008;Kolc et al.,2020).

关键词： epilepsy function system

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Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution： Reactive molecular dynamics simulations

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Nano Research 2018年第4期11卷 1757-1767页

作者： Susanna Monti Giovanni Barcaro Luca Sementa Vincenzo Carravetta Hans Agren cnr-iccom Institute of Chemistry of Organometallic Compounds Pisa 56124 Italy KTH Royal Institute of Technology School of Biotechnology Division of Theoretical Chemistry and Biology Stockholm S- 10691 Sweden cnr-ipcf Institute of Chemical and Physical Processes Pisa 56124 Italy Institute of Nanotechnology Spectroscopy and Quantum Chemistry Siberian Federal University Svobodny pr. 79 660041 Krasnoyarsk Russia

The self-assembling properties, stability, and dynamics of hybrid nanocarriers （gold nanoparticles （AuNPs） functionalized with cysteine-based peptides） in solution are studied through a series of classical molecular dynamics simulations based on a recently parametrized reactive force field. The results reveal, at the atomic level, all the details regarding the peptide adsorption mechanisms, nanoparticle stabilization, aggregation, and sintering. The data confirm and explain the experimental findings and disclose aspects that cannot be scrutinized by experiments. The biomolecules are both chemisorbed and physisorbed; self-interactions of the adsorbates and formation of stable networks of inter- connected molecules on the AuNP surfaces limit substrate reconstructions, protect the AuNPs from the action of the solvent, and prevent direct interactions of the gold surfaces. The possibility of agglomeration of the functionalized nanoparticles, compared with the sintering of the bare supports in a water solution, is demonstrated through relatively long simulations and fast steered dynamics. The analysis of the trajectories reveals that the AuNPs were well stabilized by the peptides. This prevented particle sintering and kept the particles far apart; however, part of their chains could form interconnections （crosslinks） between neighboring gold vehicles. The excellent agreement of these results with the literature confirm the reliability of the method and its potential application to the modeling of more complex materials relevant to the biomedical sector.

关键词： nanoparticle ReaxFF functionalization cross-linking biocompatibility

Optical absorption of （Ag-Au）133（SCH3）52 bimetallic monolayer-protected clusters

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Progress in Natural Science:Materials International 2016年第5期26卷 467-476页

作者： Alessandro Fortunelli Mauro Stener cnr-iccom Consiglio Nazionale delle Ricerche Dipartimento di Scienze Chimiche e Farmaceutiche Università di Trieste

The evolution of the optical absorption spectrum of bimetallic Ag-Au monolayer-protected clusters（MPC）obtained by progressively doping Ag into the experimentally known structure of Au133（SR）52was predicted via rigorous time-dependent density-functional theory（TDDFT） calculations. In addition to monometallic Au133（SR）52and Ag133（SR）52species, 5 different（Ag-Au）133（SCH3）52homotops were considered with varying Ag content and site positioning, and their electronic structure and optical response were analyzed in terms of Projected Density Of States（PDOS）, the induced or transition electron density, and Transition Component Maps（TCM） at selected excitation energies. It was found that Ag doping led to the effects rather different from those encountered in bare metal clusters. And it was also observed that Ag doping could produce structured spectral features, especially in the 3–4 eV range but also in the optical region if Ag atoms were located in the sub-staple region, as rationalized by the accompanying electronic analysis. Additionally, Au doping into the staples of Ag-rich MPC also gave rise to a more homogeneous induced electron density. These findings show the great sensitivity of the electronic response of MPC nanoalloy systems to the exact location of the alloying sites.

关键词： Nanoalloys Gold nanomolecules Electronic excited states Homotops Transition electron density

Modulation of the magnetic properties of gold-spinel ferrite heterostructured nanocrystals

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Nano Research 2020年第3期13卷 785-794页

作者： Elvira Fantechi Claudia Innocenti Giovanni Bertoni Claudio Sangregorio Francesco Pineider INSTM and Dept of Chemistry and Industrial ChemistryUniversity of PisaPisa 56124Italy iccom-cnr Institute for the Chemistry of OrganoMetallic CompoundsSesto Fiorentino 50019Italy INSTM and Dept of Chemistry aU.Schiffnt University of FlorenceSesto Fiorentino 50019Italy IMEM-cnr Institute of Materials for Electronics and MagnetismParma 43124Italy cnr-Istituto Nanoscienze Modena 41125Italy

The rational design of complex nanostructures is of paramount importance to gain control over their chemical and physical ***,magnetic-plasmonic heterostructured nanocrystals have been recognized as key players in nanomedicine as multifunctional therapeutic-diagnostic tools and in *** we show how the properties of gold-iron oxide heterostructured nanocrystals can be tuned by chemical doping of the magnetic *** divalent cations in the iron oxide were substituted with cobalt and manganese to obtain a general formula Au-MFe2O4(M=Fe,Co,Mn).Magnetic properties of the heterostructures could be tuned,while maintaining well-defined plasmon resonance signatures,confirming the dual magnetic-plasmonic functional capability of these nanostructures.

关键词： heterostructured nanocrystals seeded-growth spinel ferrites magnetic-plasmonic nanoparticles

离子交换树脂固载金属纳米粒子:可持续化学的有效、多功能催化剂平台（英文）

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催化学报 2015年第8期36卷 1157-1169页

作者： Francesca Liguori Carmen Moreno-Marrodan Pierluigi Barbaro Istituto di Chimica dei Composti Organo Metallici-Consiglio Nazionale delle Ricerche (iccom-cnr) Firenze Italy

This paper reviews the recent achievements in the immobilization of metal nanoparticles on ion-exchange resins and the related catalytic application. The focus is on the production processes for fine and commodity chemicals for which a low environmental impact has been demonstrated. The most significant papers that appeared in the literature from January 2010 to July 2014 have been covered. Their uses in unselective processes, bulk chemicals production, fuel cells components, as well as the use of metal-free ion-exchange resins in acid / base-catalysed reactions, were not included.

关键词：离子交换树脂金属纳米粒子固定化化学催化剂多功能化学品生产平台金属纳米颗粒

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BIMETALLIC ACTIVATION OF WHITE PHOSPHORUS

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BIMETALLIC ACTIVATION OF WHITE PHOSPHORUS

Litchi-derived platinum groupmetal-free electrocatalysts for oxygen reduction reaction and hydrogen evolution reaction in alkalinemedia

第17届国际磷化学大会

作者： Dmitry Yakhvarov Maurizio Peruzzini Maria Caporali Pierluigi Barbaro Luca Gonsalvi Stefano Midollini Annabella Orlandini Fabrizio Zanobini Yulia Ganushevich Oleg Sinyashin A.E.Arbuzov Institute of Organic and Physical Chemistry 420088 Kazan （Russia） iccom cnr 50019 Sesto Fiorentino （Italy） iccom cnr 50019 Sesto Fiorentino （Italy） iccom cnr 50019 Sesto Fiorentino （Italy） iccom cnr 50019 Sesto Fiorentino （Italy） iccom cnr 50019 Sesto Fiorentino （Italy） iccom cnr 50019 Sesto Fiorentino （Italy） iccom cnr 50019 Sesto Fiorentino （Italy） A.E.Arbuzov Institute of Organic and Physical Chemistry 420088 Kazan （Russia） A.E.Arbuzov Institute of Organic and Physical Chemistry 420088 Kazan （Russia）

＜正＞The reactivity of white phosphorus with transition metals is characterized by a vast diversity of bonding conditions and structural motifs resulting in a variety of Px units ranging from single

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SusMat 2023年第2期3卷 248-262页

作者： Seyed Ariana Mirshokraee Mohsin Muhyuddin Roberto Lorenzi Giorgio Tseberlidis Carmelo Lo Vecchio Vincenzo Baglio Enrico Berretti Alessandro Lavacchi Carlo Santoro Department of Materials Science University of Milano-BicoccaMilanoItaly Istituto di Tecnologie Avanzate per l’Energia“Nicola Giordano”(ITAE) Consiglio Nazionale delle Ricerche(CNR)Via Salita S.MessinaItaly Istituto di Chimica Dei Composti OrganoMetallici(iccom) Consiglio Nazionale Delle Ricerche(CNR)Sesto FiorentinoFirenzeItaly

Within the framework of the circular economy,the waste litchi’s skins were upgraded and transformed into electrocatalysts for oxygen reduction reaction(ORR)and hydrogen evolution reaction(HER).The waste litchi’s skins were pyrolyzed,activated,and then used as carbon support for fabricating metal–nitrogen–carbons(M–N–Cs)which belong to a promising class of platinum group metal-free *** activated char was functionalized with transition metal(Fe,Ni,and Co)-phthalocyanine(Pc)in monometallic and bimetallic fashion by subjecting it to a thermal treatment at 600 and 900◦*** samples functionalized at 900℃ showed higher performance for HER due to the formation of metal nanoparticles,whereas the samples functionalized at 600℃ showed higher performance for ***,sample Ni–Co 900 had an overpotential of−0.38 V for HER,while the sample Fe 600 was the most active electrocatalyst for ORR by demonstrating the onset potential of∼0.9 V(a half-wave potential of∼0.81 V)with the least production of unwanted peroxide anion.

关键词： circular economy hydrogen evolution reaction oxygen reduction reaction PGM-free electrocatalyst

A theragenerative bio-nanocomposite consisting of black phosphorus quantum dots for bone cancer therapy and regeneration

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Bioactive Materials 2024年第5期35卷 99-121页

作者： Ashkan Bigham Ines Fasolino Silvia Borsacchi Carmen Valente Lucia Calucci Gabriele Turacchio Marianna Pannico Manuel Serrano-Ruiz Luigi Ambrosio Maria Grazia Raucci Institute of Polymers Composites and BiomaterialsNational Research Council of Italy(IPCB-CNR)Viale John Fitzgerald Kennedy 54Mostra d’Oltremare Padiglione 2080125NaplesItaly Department of Chemical Materials and Production EngineeringUniversity of Naples Federico IIPiazzale V.Tecchio 8080125NaplesItaly Institute for the Chemistry of OrganoMetallic Compounds-iccom Italian National Research Council-CNRvia G.Moruzzi 156124Pis1Italy Center for Instrument Sharing of the University of Pisa(CISUP) 56126Pis1Italy Institute of Experimental Endocrinology and Oncology“G.Salvatore”(IEOS) National Research Council(CNR)Via Pietro Castellino 11180131NapoliItaly Institute of Polymers Compositesand BiomaterialsNational Research Council of Italy(IPCB-CNR)PozzuoliItaly Institute for the Chemistry of OrganoMetallic Compounds-iccom National Research Council-CNRSesto FiorentinoItaly Institute of Translational Pharmacology(IFT) National Research Council(CNR)Via Carducci 3267100L’Aquila(Italy).

Recently,the term theragenerative has been proposed for biomaterials capable of inducing therapeutic approaches followed by repairing/regenerating the tissue/*** study is focused on the design of a new theragenerative nanocomposite composed of an amphiphilic non-ionic surfactant(Pluronic F127),bioactive glass(BG),and black phosphorus(BP).The nanocomposite was prepared through a two-step synthetic strategy,including a microwave treatment that turned BP nanosheets(BPNS)into quantum dots(BPQDs)with 5±2 nm dimensions in *** effects of surfactant and microwave treatment were assessed in vitro:the surfactant distributes the ions homogenously throughout the composite and the microwave treatment chemically stabilizes the *** presence of BP enhanced bioactivity and promoted calcium phosphate formation in simulated body *** inherent anticancer activity of BP-containing nanocomposites was tested against osteosarcoma cells in vitro,finding that 150μg mL^(-1)was the lowest concentration which prevented the proliferation of SAOS-2 cells,while the counterpart without BP did not affect the cell growth ***,the apoptosis pathways were evaluated and a mechanism of action was *** irradiation was applied to induce further proliferation suppression on SAOS-2 cells through *** inhibitory effects of bare BP nanomaterials and nanocomposites on the migration and invasion of bone cancer,breast cancer,and prostate cancer cells were assessed in vitro to determine the anticancer potential of nanomaterials against primary and secondary bone *** regenerative behavior of the nanocomposites was tested with healthy osteoblasts and human mesenchymal stem cells;the BPQDs-incorporated nanocomposite significantly promoted the proliferation of osteoblast cells and induced the osteogenic differentiation of stem *** study introduces a new multifunctional theragenerative platform with promising potential for simultaneous bone cancer t

关键词： Bioactive glass Black phosphorus Microwave treatment Bone cancer therapy Tissue regeneration

The onset of the tetrabonded structure in liquid water

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Science China(Physics,Mechanics & Astronomy) 2019年第10期62卷 51-59页

作者： Carla Andreani Carmelo Corsaro Domenico Mallamace Giovanni Romanelli Roberto Senesi Francesco Mallamace Dipartimento di Fisica and NAST Center Universita degli Studi di Roma Tor VergataRome 00133Italy cnr-ipcf Istituto peri Processi Chimico-Fisici del CNR di MessinaMessina 98158Italy Dipartimento MIFT Universita di MessinaMessina 98166Italy ISIS Facility Rutherford Appleton LaboratoryChiltonDidcotOxfordshire OX11 0QXUK Istituto dei Sistemi Complessi(ISC)-cnr Rome 00185Italy Center for Polymer Studies and Department of Physics Boston UniversityBoston 02215USA

Water properties are dominated by the hydrogen bond interaction that gives rise in the stable liquid phase to the formation of a dynamical *** latter drives the water thermodynamics and is at the origin of its well known *** HB structural geometry and its changes remain uncertain and still are challenging research subjects.A key question is the role and effects of the HB tetrahedral structure on the local arrangement of neighboring molecules in *** the hydrogen dynamics in bulk water is studied through the combined use of Neutron Compton Scattering and NMR *** are discussed in the framework of previous studies performed in a wide temperature range,in the liquid,solid,and amorphous *** the first time this combined studies provide an experimental evidence of the onset of the water tetrahedral network at T^315 K,originally proposed in previous studies of transport coefficients and thermodynamical data;below this temperature the local order in water changes and the lifetime of local hydrogen bond network becomes long enough to gradually develop the characteristic tetrahedral network of water.

关键词： water neutron compton scattering NMR

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