Helvetica Chimica Acta最新文献_第2页

Electric Dipole Polarizability Calculation for Periodic and Non-Periodic Systems using Atomic-Orbitals-based Linear Response Theory 利用基于原子轨道的线性响应理论计算周期和非周期系统的电偶极极化率

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-03-07 DOI: 10.1002/hlca.202400130

Ravi Kumar, Sandra Luber

{"title":"Electric Dipole Polarizability Calculation for Periodic and Non-Periodic Systems using Atomic-Orbitals-based Linear Response Theory","authors":"Ravi Kumar, Sandra Luber","doi":"10.1002/hlca.202400130","DOIUrl":"https://doi.org/10.1002/hlca.202400130","url":null,"abstract":"We present electric dipole polarizability calculations employing atomic-orbitals based linear response theory within the Kohn-Sham Density Functional Theory (KS-DFT) framework, considering both non-periodic and periodic boundary conditions. We adopt the optimization scheme introduced by T. Helgaker et al. in Chemical Physics Letters 327, 397 (2000) for the single-electron atomic-orbitals density matrix. We conduct a comparative analysis between the static polarizability computed using atomic orbitals-based and previously implemented molecular orbitals-based methods. In our calculations involving periodic boundary conditions, we implement polarizability calculation using velocity representation of the electric dipole operator in atomic orbitals-based algorithm, subsequently comparing the results with those computed using the Berry-phase formulation and velocity representation in molecular orbitals-based algorithm. We investigate 10 small and medium-sized molecules in the gas phase, analyze liquid-phase systems with up to 256 water molecules, and the solid-state structures of anatase TiO2 and bulk WO3. All polarizability results obtained from the AO-based solver exhibit good agreement with MO-based results. From our example calculations, we find that the AO-based solver exhibits better computational scaling and less memory demand than the MO-based solvers, which makes it better suited for very large systems.","PeriodicalId":12842,"journal":{"name":"Helvetica Chimica Acta","volume":"108 5","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Beginning of Second Mandate as Editors-in-Chief for Helvetica Chimica Acta 开始第二次担任Helvetica china学报总编辑

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-02-26 DOI: 10.1002/hlca.202500029

Eva Hevia, Jérôme Waser

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Thermoresponsive Nanocarriers Transduced by Inorganic Nanoparticles: Design Considerations and Applications in Drug Delivery 由无机纳米颗粒转导的热响应性纳米载体：设计考虑及其在药物传递中的应用

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-02-22 DOI: 10.1002/hlca.202400193

Anamarija Nikoletić, Mirela Maleković, Gül Kozalak, Cornelia G. Palivan, Oya Tagit

{"title":"Thermoresponsive Nanocarriers Transduced by Inorganic Nanoparticles: Design Considerations and Applications in Drug Delivery","authors":"Anamarija Nikoletić, Mirela Maleković, Gül Kozalak, Cornelia G. Palivan, Oya Tagit","doi":"10.1002/hlca.202400193","DOIUrl":"https://doi.org/10.1002/hlca.202400193","url":null,"abstract":"Thermoresponsive polymers, which undergo phase transitions within physiologically tolerated temperatures, are key to developing drug delivery systems (DDS) with precise spatial and temporal control, potentially addressing challenges associated with the treatment of complex diseases. Inorganic nanoparticles with unique optical, electronic, and magnetic properties serve as efficient transducers, converting external stimuli into localized heat to trigger thermoresponsive nanocarriers. This review explores the design and application of thermoresponsive nanocarriers transduced by inorganic nanoparticles as DDS. Following a brief description of temperature-triggered phase transition of polymers and heat generation mechanisms by inorganic nanoparticles, strategies to integrate these components into hybrid systems are described. Examples demonstrating the utility of these hybrid systems as advanced DDS are discussed, highlighting their potential for precise drug release alongside theranostic capabilities by combining therapy with imaging. Despite the challenges in design, synthesis, and biological applications, thermoresponsive polymer-inorganic hybrids hold immense promise for transforming drug delivery and biomedical innovations.","PeriodicalId":12842,"journal":{"name":"Helvetica Chimica Acta","volume":"108 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/hlca.202400193","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Palladium-Catalyzed [3+2+2] Cycloaddition Between Carbonyl-Tethered Alkylidenecyclopropanes and Isocyanates 钯催化羰基系链烷基环丙烷与异氰酸酯之间的[3+2+2]环加成反应

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-02-20 DOI: 10.1002/hlca.202500011

Ricardo Rodiño, Jose L. Mascareñas, Fernando López

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Access to Enantioenriched 1,n-Diols by Cu-Catalyzed Enantioselective Protoboration and Hydroboration of Alkenyl Ethers 铜催化烯基醚的对映选择性原硼化和硼化反应制备富集对映体的1，n-二醇

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-02-18 DOI: 10.1002/hlca.202500009

Arthur Flaget, Orlando Cesa, Clément Mazet

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Cover Picture: (Helv. Chim. Acta 2/2025) 封面图片：（Helv.）詹。Acta 2/2025)

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-02-14 DOI: 10.1002/hlca.202570201

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Recent Progress in Visible Light-Mediated Synthesis of γ-lactams 可见光介导合成γ-内酰胺的研究进展

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-01-30 DOI: 10.1002/hlca.202400206

Suman Pradhan, Shoubhik Das

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Introduction for the Special Collection in the Honor of Scott Denmark 为纪念史考特·丹麦而特别收藏的介绍

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-01-30 DOI: 10.1002/hlca.202400183

Jeffrey Bode, Cathleen Crudden

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Synthesis of α-Fluoroketones from Carboxylic Acids via Decarboxylation of Fluorinated Malonates 氟化丙二酸酯脱羧法由羧酸合成α-氟酮

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-01-29 DOI: 10.1002/hlca.202400187

Raffael Davenport, Rolandas Cibiras, Gabriel Schäfer

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Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics 从从头算分子动力学看铜纳米颗粒尺寸及镓锌合金化的影响

IF 1.5 4区化学

Helvetica Chimica Acta Pub Date : 2025-01-24 DOI: 10.1002/hlca.202400124

Andreas Müller, Aleix Comas-Vives, Christophe Copéret

{"title":"Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics","authors":"Andreas Müller, Aleix Comas-Vives, Christophe Copéret","doi":"10.1002/hlca.202400124","DOIUrl":"https://doi.org/10.1002/hlca.202400124","url":null,"abstract":"Supported nanoparticles (NPs) are an intense field of research in industry and academia due to their unique catalytic properties. Yet, establishing relationships between structure and activity is challenging due to multiple possible compositions, interfaces, and alloy formation. This is especially pronounced for bimetallic NPs used in the CO2-hydrogenation-to-methanol, where the structure responds dynamically to the chemical potential of the reactants and products, resulting in distinct surface structures depending on the exact reaction conditions. These phenomena have been highlighted by combining ab initio Molecular Dynamics (AIMD) and Metadynamics (MTD) with in situ X-ray absorption spectroscopy, chemisorption, and CO-IR. Here, we aim to understand how particle size and simulation temperature influence the structure and dynamics of small Cu NPs using the diffusion coefficients and the radial distribution function/atomic pair density function as descriptors using AIMD simulations. We found that decreasing the particle size or increasing the simulation temperature results in increased atom mobility, highlighted by the increased metal diffusion and resulting in reduced particle crystallinity. We also find that alloying Cu with Ga significantly increases the diffusion of both elements in the particle compared to the monometallic ones. In contrast, such diffusion lies in between the individual elements composing the CuZn particles.","PeriodicalId":12842,"journal":{"name":"Helvetica Chimica Acta","volume":"108 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/hlca.202400124","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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