ChemistrySelect最新文献_第4页

Organic Donor/Acceptor Heterostructures Based Diode Rectifier: Hybrid Film Fabrication and Integration on Flexible Substrate 基于有机施主/受体异质结构的二极管整流器：柔性衬底上的杂化薄膜制造与集成

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505501

Nayan Pandit, Rajkumar Mandal, Ankita Pal, Arka Mandal, Rajib Nath, Biswanath Mukherjee

{"title":"Organic Donor/Acceptor Heterostructures Based Diode Rectifier: Hybrid Film Fabrication and Integration on Flexible Substrate","authors":"Nayan Pandit, Rajkumar Mandal, Ankita Pal, Arka Mandal, Rajib Nath, Biswanath Mukherjee","doi":"10.1002/slct.202505501","DOIUrl":"https://doi.org/10.1002/slct.202505501","url":null,"abstract":"<div>\u0000 \u0000 The need for cost-effective and high-frequency rectifier has prompted researchers to explore organic semiconductors and their suitable heterostructures. Here, we demonstrate an organic donor/acceptor (D/A) heterostructure-based diode rectifier fabricated with thin films of Copper phthalocyanine/7,7,8,8-Tetracyanoquinodimethane (CuPc/TCNQ). The D/A materials were deposited in a hybrid way; with CuPc film being deposited by solution processing, while TCNQ film was thermally evaporated under vacuum conditions. The diode exhibited excellent electrical stability, reproducibility, and achieved a rectification ratio (RR) greater than 103 at 1.2 V. A low threshold voltage ca. 0.4 V and an ideality factor of 2.3 could be achieved from the diode characteristics. Moreover, with the variation in thickness of TCNQ film, the electrical characteristics of the diode changed drastically, offering a good way to enabling fine-tuning of device characteristics, including, turn-on voltage, leakage current, and overall rectification efficiency. An optimum film thickness of TCNQ (320 nm) with fixed CuPc film thickness (330 nm) has been identified for best device performances. The device produced a steady DC response under varying sinusoidal pulses with a frequency response about 1 MHz, making it suitable for radio frequency identification (RFID) applications. Additionally, CuPC/TCNQ heterostructure was integrated on flexible substrate for promising diode characteristics.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147585156","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}

引用次数: 0

Green Synthesis of Zinc Oxide Nanoparticles: Physicochemical Characterization, Assessment of Antioxidant and Antimicrobial Properties Supported by Docking Studies Against Pathogenic Microbes 绿色合成氧化锌纳米颗粒：物理化学表征，抗氧化和抗菌性能评估，支持对病原微生物的对接研究

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202507297

Rakesh Kumar, Indu Sindhu, Pranay Kumar, Anshul Singh

{"title":"Green Synthesis of Zinc Oxide Nanoparticles: Physicochemical Characterization, Assessment of Antioxidant and Antimicrobial Properties Supported by Docking Studies Against Pathogenic Microbes","authors":"Rakesh Kumar, Indu Sindhu, Pranay Kumar, Anshul Singh","doi":"10.1002/slct.202507297","DOIUrl":"https://doi.org/10.1002/slct.202507297","url":null,"abstract":"<div>\u0000 \u0000 In eco-friendly approach for synthesizing nanomaterials has emerged as a result of phytochemical's ability to transform metal ions into nanoparticles. The biosynthesis of nanoparticles with possible therapeutic uses is a key component of contemporary nanotechnology. Fruit extract from Sapindus mukorossi was used to prepare zinc oxide nanoparticles (SM@ZnO), and their antioxidant, antibacterial, and anticancer properties were examined. Several analytical and spectral methods were used to characterize the synthesized NPs. SM@ZnO NPs antibacterial activity was determined using the disc diffusion method. Through free radical scavenging, the 1,1-diphenyl-2-picryl hydrazyl test was used to assess the antioxidant capacity of the SM@ZnO NPs and plant extract. Theses NPs have displayed significant antibacterial activity against Escherichia coli, Staphylococcus aureus, and Bacillus subtilis, with respective inhibition zones of 29.89 ± 0.47, 24.42 ± 0.23, and 29.20 ± 0.18 mm. Moreover, sapindoside Sap A and B were molecularly docked against receptor proteins 2OPZ (melanoma cancer) and 3QUM (prostate cancer). The findings indicated a greater binding affinity with the 2OPZ receptor, implying more robust interactions. These findings suggest that bioactive chemicals generated using this green technique may be viable candidates for antibacterial and anticancer medication development, providing an environmentally friendly option for pharmacological uses.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147585304","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}

引用次数: 0

Stress Distribution and Heat Transfer of Steel Alloys Insights Into Gas Turbine Compressor Stator Blade Performance and Failure Mechanisms 钢合金的应力分布和传热对燃气轮机压气机定子叶片性能和失效机理的影响

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202506438

Nityanando Mahato, Rayapati Subbarao

{"title":"Stress Distribution and Heat Transfer of Steel Alloys Insights Into Gas Turbine Compressor Stator Blade Performance and Failure Mechanisms","authors":"Nityanando Mahato, Rayapati Subbarao","doi":"10.1002/slct.202506438","DOIUrl":"https://doi.org/10.1002/slct.202506438","url":null,"abstract":"<div>\u0000 \u0000 During gas turbine operations, compressor blades play a crucial role in power generation. Here, we address the issue of high pressure, rotational speed, and temperatures which can lead to material deterioration in compressor stator blades. In this study, a comprehensive numerical investigation is conducted to estimate the thermal and structural characteristics of gas turbine compressor stator blades made from AISI 403 martensitic stainless steel and its niobium-enhanced version, AISI 403 + Nb. Finite elements based couples thermo-mechanical simulation is conducted elements in COMSOL Multiphysics to inspect thermal conduction, temperature variations, structural changes, and the generation of stress during the operation of gas turbines. The comparative study reveals that the inclusion of niobium markedly enhances the thermal characteristics of the alloy. The AISI 403 + Nb blade exhibits a more consistent temperature distribution and diminished thermal gradients, resulting in decreased thermal stresses and enhanced structural integrity. Furthermore, the overall deformation is less than that of standard AISI 403, indicating improved durability against thermo-mechanical loading. These findings affirm that AISI 403 + Nb is a promising material for long-lasting and sustainable applications in compressor stator blades.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666243","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}

引用次数: 0

Expedient Access to Alkyne-Tethered N-Acyl Pyrazolines and Pyrazoles From Hydrazides and Skipped Diynones 炔系n -酰基吡唑啉和吡唑的便捷制备方法

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.73120

Marina Yu. Dvorko, Igor’ A. Ushakov, Dmitrii A. Shabalin

引用次数: 0

Synthesis of Hierarchical ZSM-5 Zeolite Using a Novel Organosiloxane for 1,2,4-Trimethylbenzene Isomerization Catalysis 新型有机硅氧烷催化1,2,4-三甲苯异构化合成分级ZSM-5分子筛

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505885

Yongzhi Pu, Wenbo He, Yanting Zhang, Ning Li, Zelong Li, Jiayin Wang, Yunlong Ding, Xiaofeng Li

{"title":"Synthesis of Hierarchical ZSM-5 Zeolite Using a Novel Organosiloxane for 1,2,4-Trimethylbenzene Isomerization Catalysis","authors":"Yongzhi Pu, Wenbo He, Yanting Zhang, Ning Li, Zelong Li, Jiayin Wang, Yunlong Ding, Xiaofeng Li","doi":"10.1002/slct.202505885","DOIUrl":"10.1002/slct.202505885","url":null,"abstract":"<div>\u0000 \u0000 A novel organosiloxane (KHPA) was synthesized using 3-glycidyloxypropyltrimethoxysilane (GPTMS) and propylamine as raw materials. The effects of KHPA addition on the physicochemical properties of hierarchical ZSM-5 zeolite were investigated. The synthesized zeolite samples were systematically characterized by x-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), low-temperature N2 adsorption-desorption, x-ray fluorescence (XRF), thermogravimetric (TG) analysis, and ammonia temperature-programmed desorption (NH3-TPD). The results indicated that the addition of KHPA into the synthesis system hindered the growth of zeolite crystals, leading to the formation of abundant inter-crystalline mesopores. When the KHPA addition amount was 6 g, the synthesized sample exhibited the highest external surface area (303.5 m2/g) and mesopore volume (0.38 cm3/g), and the SEM and TEM images revealed intergranular mesopores formed by the stacking of nanoparticles. Furthermore, the Z-KHPA-6 sample exhibited optimal catalytic performance in the trimethylbenzene isomerization reaction, demonstrating a 1,2,4-trimethylbenzene mass conversion of 36.26%, 1,3,5-trimethylbenzene mass yield of 22.61%, and 1,3,5-trimethylbenzene selectivity of 62.36%.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666280","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}

引用次数: 0

De Novo Design and In Silico Validation of New Inhibitors Against PIKfyve as a Treatment for Cancer and Viral Diseases 新的抗PIKfyve抑制剂治疗癌症和病毒性疾病的从头设计和计算机验证

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505425

Priyanka Andola, Lalitha Guruprasad

{"title":"De Novo Design and In Silico Validation of New Inhibitors Against PIKfyve as a Treatment for Cancer and Viral Diseases","authors":"Priyanka Andola, Lalitha Guruprasad","doi":"10.1002/slct.202505425","DOIUrl":"https://doi.org/10.1002/slct.202505425","url":null,"abstract":"<div>\u0000 \u0000 The phosphatidylinositol 3-phosphate 5-kinase (PIKfyve), is a key enzyme in the phosphoinositide signaling pathway, which plays a crucial role in the development of various cancers and viral diseases. The essential role of small molecules that inhibit this enzyme is limited, which further complicates the design of effective and selective inhibitors. In this study, we employed a BREED-based de novo ligand design strategy after the detection of a binding pocket in PIKfyve. The BREED-based molecules were subjected to pharmacokinetic and docking studies. From molecular dynamics (MD) simulations, the hit molecules were observed to exhibit stable behavior in complex with the protein and retain favorable interactions at the binding site. These molecules were also assessed on the synthesizability scale, through reaction-based enumeration, to determine their ease of synthesis. Overall, the study undertaken describes a de novo hybridization approach that automates the inhibitor design process to reduce the time for producing reliable results when there is limited information about inhibitors in the literature. The selected candidate molecules reveal molecular insights into the inhibition mechanism of PIKfyve.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666332","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}

引用次数: 0

Copper Nanoparticles on Electrospun Carbon Nanofibers as Catalyst for Ullmann Coupling of Iodobenzene 电纺碳纳米纤维上的铜纳米粒子催化碘苯的Ullmann偶联

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202506710

Leiyong Zhang, Yunfei Wu, Shaohua Jiang, Haoqing Hou

{"title":"Copper Nanoparticles on Electrospun Carbon Nanofibers as Catalyst for Ullmann Coupling of Iodobenzene","authors":"Leiyong Zhang, Yunfei Wu, Shaohua Jiang, Haoqing Hou","doi":"10.1002/slct.202506710","DOIUrl":"https://doi.org/10.1002/slct.202506710","url":null,"abstract":"<div>\u0000 \u0000 In this study, polyacrylonitrile (PAN) nanofiber membranes were fabricated via electrospinning and subsequently carbonized at 2200°C to produce freestanding carbon nanofiber (CNF) substrates. The CNF membrane served as the working electrode in a three-electrode electrochemical system, with a copper sheet counter electrode and Ag/AgCl reference electrode. Copper nanoparticles supported on CNFs (Cu-NPs/CNFs) were synthesized through cyclic voltammetry (CV), where anodic dissolution of the Cu counter electrode generated Cu2+ ions, followed by electrochemical reduction and deposition onto CNFs. Crucially, the number of CV scanning cycles (10-15 cycles) was optimized to achieve highly active catalysts. The Cu-NPs/CNFs demonstrated superior catalytic performance in the Ullmann coupling of iodobenzene compared to commercial Cu nanopowder, yielding biphenyl at 85%–89% versus 76.12% for the nanopowder. Material characterization revealed that increasing scan cycles enlarged both the particle density and size of Cu nanoparticles; catalysts prepared with 10-15 cycles exhibited uniform particles with diameters of 30–80 nm. Furthermore, the Cu-NPs/CNFs catalyst maintained structural integrity after 5 reaction cycles, retaining 78% biphenyl yield and demonstrating excellent reusability. This work establishes a controllable electrochemical route for fabricating efficient, separable, and durable carbon-supported metal catalysts.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666244","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}

引用次数: 0

Ascorbic Acid Carbon Dots: A Fluorescent Nanomaterial for Anti-Counterfeiting and Bioimaging Applications 抗坏血酸碳点：用于防伪和生物成像的荧光纳米材料

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505602

Megha Malik, Preeti Chand, Shubham Sharma, Abhinav Abhinav, Promod K. Mehta, Prashant Mishra, Tulika Prasad

{"title":"Ascorbic Acid Carbon Dots: A Fluorescent Nanomaterial for Anti-Counterfeiting and Bioimaging Applications","authors":"Megha Malik, Preeti Chand, Shubham Sharma, Abhinav Abhinav, Promod K. Mehta, Prashant Mishra, Tulika Prasad","doi":"10.1002/slct.202505602","DOIUrl":"https://doi.org/10.1002/slct.202505602","url":null,"abstract":"<div>\u0000 \u0000 Semiconductor quantum dots (SQDs) are extensively used nanomaterial for sensing, electronics, drug delivery, and bioimaging. However, their poor aqueous solubility, lack of uniformity in synthesis, toxicity, and challenges in scalable fabrication frequently limit their applications. Carbon quantum dots (CDs) emerged as new safer alternatives to SQDs with comparable optical properties and diverse applications. Herein, fluorescent, biocompatible, and water-soluble, carbon dots were synthesized via cost-effective hydrothermal method using ascorbic acid (AA) as the sole precursor. The as-synthesized spherical 3–4 nm ascorbic acid-derived carbon dots (AA-CDs) exhibited maximum excitation at 340 nm, emission at 400 nm and displayed fluorescence quantum yield of ∼29.89% with average fluorescence lifetime decay of ∼1.12 ns. For technological domain, this study successfully formulated AA-CDs into anti-counterfeiting fluorescent ink that resembled conventional ink under visible light but exhibited bright blue fluorescence under UV excitation. Furthermore, AA-CDs displayed negligible toxicity toward both mycobacterial (e.g., Mycobacterium marinum) and mammalian (phorbol myristate acetate-treated human THP-1 macrophages) cells, supporting their safe applications in biomedicine. Rapid and efficient internalization of AA-CDs into M. marinum and THP-1 macrophage cells was evidenced by presence of bright blue fluorescence inside the cells, which highlighted their potential as nano-probe for real-time bioimaging and tracking cellular processes. Collectively, this study demonstrated AA-CDs as a proof-of-concept dual-function nanomaterial for applications across fluorescent ink-based security technology and nanomedicine.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666291","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}

引用次数: 0

Design and Synthesis of New Quinazoline Hybrid Molecules as EGFR Targeting Anti-Breast Cancer Agents 新型喹唑啉杂化分子EGFR靶向抗乳腺癌药物的设计与合成

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202507086

Pandaga Saidulu, Srinivas Bandari, Krishnareddy Valluru, Ravinder Manchal

{"title":"Design and Synthesis of New Quinazoline Hybrid Molecules as EGFR Targeting Anti-Breast Cancer Agents","authors":"Pandaga Saidulu, Srinivas Bandari, Krishnareddy Valluru, Ravinder Manchal","doi":"10.1002/slct.202507086","DOIUrl":"https://doi.org/10.1002/slct.202507086","url":null,"abstract":"<div>\u0000 \u0000 In the present work, we described the synthesis of some quinazoline-1,2,3-triazole hybrids (5a-o) and their structures were analysed by 1H NMR, 13C NMR and Mass spectral analysis. These hybrids were further screened for their in vitro anti-breast cancer activity against two human breast cancer cell lines which includes MCF-7 and MDA-MB-231. The results indicated that compounds 5d and 5e showed more activity than the standard drug 5-fluorouracil (5-FU) against two breast cancer cell lines. Also, compound 5b has shown almost similar activity against two cancer cell lines to the positive control. Further, compound 5e showed comparable inhibition against tyrosine kinase EGFR to the standard drug erlotinib. Furthermore, molecular docking studies exposed the important binding interactions of compounds 5b, 5d and 5e with the EGFR protein (PDB ID: 4HJO). Finally, compounds 5b, 5d, and 5e followed Lipinski, Ghose, Veber, and Egan rule without deviation.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666290","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}

引用次数: 0

Synthesis, Spectroscopic Characterization, and Structural Modeling of Chiral Calix[4]Arene–Amino Acid Conjugates in Cone Conformation 手性杯形[4]芳烃-氨基酸缀合物的合成、光谱表征和结构建模

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.73137

Serkan Elçin, Seray Tin, Hasalettin Deligöz

{"title":"Synthesis, Spectroscopic Characterization, and Structural Modeling of Chiral Calix[4]Arene–Amino Acid Conjugates in Cone Conformation","authors":"Serkan Elçin, Seray Tin, Hasalettin Deligöz","doi":"10.1002/slct.73137","DOIUrl":"10.1002/slct.73137","url":null,"abstract":"<div>\u0000 \u0000 This study reports the synthesis and structural properties of four new amino acid derivatives of calix[4]arene (7a-d), which have been synthesized from the condensation of bis(chloro formylmethoxy)calix[4]arene with respective amino acid esters (L-alanine methyl ester, L-phenyl alanine ethyl ester, L-aspartic acid diethyl ester, and L-cysteine methyl ester). Synthetic routes were developed to link amino acid esters at the lower rim of calix[4]arenes blocked in the cone conformation. The amino acid derivative of calix[4]arene (7a) was obtained using the cooled solution of L-alanine methyl ester (6a) with triethylamine in dry CH2Cl2. The reaction of these compounds (6a-d) with calix[4]arene gave the corresponding amino acid derivatives of calix[4]arene (7a-d). The structural properties of all calix[4]arenes containing amino acids are characterized by ATR-IR and 1H-NMR spectroscopic techniques, as well as molecular mechanics (MM) and molecular dynamics (MD) simulations.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147661912","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}

引用次数: 0