Chemistry methods : new approaches to solving problems in chemistry最新文献_第9页

Mechanochemical Bromination of Naphthalene Catalyzed by Zeolites: From Small Scale to Continuous Synthesis 沸石催化萘的机械化学溴化反应:从小规模到连续合成

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-07-12 DOI: 10.1002/cmtd.202200035

Dr. Karen J. Ardila-Fierro, Leonarda Vugrin, Dr. Ivan Halasz, Dr. Ana Palčić, Prof. José G. Hernández

引用次数: 0

Extending NMR Tortuosity Measurements to Paramagnetic Catalyst Materials Through the Use of Low Field NMR 通过使用低场核磁共振将核磁共振扭曲度测量扩展到顺磁性催化剂材料

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-07-07 DOI: 10.1002/cmtd.202200025

Dr. Jordan A. Ward-Williams, Vivian Karsten, Dr. Constant M. Guédon, Dr. Timothy A. Baart, Dr. Peter Munnik, Prof. Andrew J. Sederman, Prof. Mick D. Mantle, Dr. Qingyuan Zheng, Prof. Lynn F. Gladden

{"title":"Extending NMR Tortuosity Measurements to Paramagnetic Catalyst Materials Through the Use of Low Field NMR","authors":"Dr. Jordan A. Ward-Williams, Vivian Karsten, Dr. Constant M. Guédon, Dr. Timothy A. Baart, Dr. Peter Munnik, Prof. Andrew J. Sederman, Prof. Mick D. Mantle, Dr. Qingyuan Zheng, Prof. Lynn F. Gladden","doi":"10.1002/cmtd.202200025","DOIUrl":"10.1002/cmtd.202200025","url":null,"abstract":"Pulsed Field Gradient (PFG) NMR is recognised as an analytical technique used to characterise the tortuosity of porous media by measurement of the self-diffusion coefficient of a fluid contained within the pore space of the material of interest. Such measurements are usually performed on high magnetic field NMR hardware (>300 MHz). However, many materials of interest, in particular heterogeneous catalysts, contain significant amounts of paramagnetic species, which make such measurements impossible due to their characteristic short spin-spin relaxation times. Here it is demonstrated that by performing PFG NMR measurements on a low field magnet (2 MHz), tortuosity measurements can be obtained for a range of titania (TiO2) based carriers and catalyst precursors containing paramagnetic species up to a 20 wt.% loading. The approach is also used to compare the tortuosity of two catalyst precursors of the same metal loading prepared by different methods.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200025","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47203161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Cover Picture: ChemPlot, a Python Library for Chemical Space Visualization (Chem. Methods 7/2022) 封面图片：ChemPlot，一个用于化学空间可视化的Python库（Chem.Methods 7/2022）

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-07-01 DOI: 10.1002/cmtd.202200039

Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er

引用次数: 0

ChemPlot, a Python Library for Chemical Space Visualization chempt，一个用于化学空间可视化的Python库

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-07-01 DOI: 10.1002/cmtd.202200038

Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er

引用次数: 0

Grazing-Incidence Texture Tomography and Diffuse Reflectivity Tomography of an Organic Semiconductor Device Array** 有机半导体器件阵列的掠入射纹理层析成像和漫反射层析成像**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-06-23 DOI: 10.1002/cmtd.202200016

Dr. Detlef-M. Smilgies, Prof. Margaret K. A. Koker, Dr. Ruipeng Li, Dr. Leo Shaw, Prof. Zhenan Bao

引用次数: 0

Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity** 液体电池电解质配方的高通量实验数据驱动分析:揭示成分对电导率的影响**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-06-10 DOI: 10.1002/cmtd.202200008

Dr. Anand Narayanan Krishnamoorthy, Dr. Christian Wölke, Dr. Diddo Diddens, Dr. Moumita Maiti, Youssef Mabrouk, Peng Yan, Dr. Mariano Grünebaum, Prof. Dr. Martin Winter, Prof. Dr. Andreas Heuer, Dr. Isidora Cekic-Laskovic

{"title":"Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity**","authors":"Dr. Anand Narayanan Krishnamoorthy, Dr. Christian Wölke, Dr. Diddo Diddens, Dr. Moumita Maiti, Youssef Mabrouk, Peng Yan, Dr. Mariano Grünebaum, Prof. Dr. Martin Winter, Prof. Dr. Andreas Heuer, Dr. Isidora Cekic-Laskovic","doi":"10.1002/cmtd.202200008","DOIUrl":"10.1002/cmtd.202200008","url":null,"abstract":"A specially designed high-throughput experimentation facility, used for the highly effective exploration of electrolyte formulations in composition space for diverse battery chemistries and targeted applications, is presented. It follows a high-throughput formulation-characterization-optimization chain based on a set of previously established electrolyte-related requirements. Here, the facility is used to acquire large dataset of ionic conductivities of non-aqueous battery electrolytes in the conducting salt-solvent/co-solvent-additive composition space. The measured temperature dependence is mapped on three generalized Arrhenius parameters, including deviations from simple activated dynamics. This reduced dataset is thereafter analyzed by a scalable data-driven workflow, based on linear and Gaussian process regression, providing detailed information about the compositional dependence of the conductivity. Complete insensitivity to the addition of electrolyte additives for otherwise constant molar composition is observed. Quantitative dependencies, for example, on the temperature-dependent conducting salt content for optimum conductivity are provided and discussed in light of physical properties such as viscosity and ion association effects.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45603207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Cover Picture: (Chem. Methods 6/2022) 封面图片：（化学方法6/2022）

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-31 DOI: 10.1002/cmtd.202200037

引用次数: 0

ChemPlot, a Python Library for Chemical Space Visualization** chempt，一个用于化学空间可视化的Python库**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-19 DOI: 10.1002/cmtd.202200005

Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er

{"title":"ChemPlot, a Python Library for Chemical Space Visualization**","authors":"Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er","doi":"10.1002/cmtd.202200005","DOIUrl":"https://doi.org/10.1002/cmtd.202200005","url":null,"abstract":"Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the information to human perception level, hence it forms an integral piece of molecular engineering, including chemical library design, high-throughput screening, diversity analysis, and outlier detection. We present here ChemPlot, which enables users to visualize the chemical space of molecular datasets in both static and interactive ways. ChemPlot features structural and tailored similarity methods, together with three different dimensionality reduction methods: PCA, t-SNE, and UMAP. ChemPlot is the first visualization software that tackles the activity/property cliff problem by incorporating tailored similarity. With tailored similarity, the chemical space is constructed in a supervised manner considering target properties. Additionally, we propose a metric, the Distance Property Relationship score, to quantify the property difference of similar (i. e. close) molecules in the visualized chemical space. ChemPlot can be installed via Conda or PyPI (pip) and a web application is freely accessible at https://www.amdlab.nl/chemplot/.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137861759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group** 共享即关怀:由合成导向工作组应用的电子实验室笔记(ELN)化学共享指南**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-18 DOI: 10.1002/cmtd.202200026

Fabian Fink, Henrika M. Hüppe, Dr. Nicole Jung, Dr. Alexander Hoffmann, Prof. Dr. Sonja Herres-Pawlis

引用次数: 3

Regression Modeling for the Prediction of Hydrogen Atom Transfer Barriers in Cytochrome P450 from Semi-empirically Derived Descriptors 半经验衍生描述符预测细胞色素P450中氢原子转移屏障的回归模型

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-17 DOI: 10.1002/cmtd.202100108

Phillip W. Gingrich, Dr. Justin B. Siegel, Dr. Dean J. Tantillo

{"title":"Regression Modeling for the Prediction of Hydrogen Atom Transfer Barriers in Cytochrome P450 from Semi-empirically Derived Descriptors","authors":"Phillip W. Gingrich, Dr. Justin B. Siegel, Dr. Dean J. Tantillo","doi":"10.1002/cmtd.202100108","DOIUrl":"10.1002/cmtd.202100108","url":null,"abstract":"The calculation of hydrogen atom transfer (HAT) barriers within the cytochrome P450 catalytic cycle is of central importance for the prediction of metabolites formed from medicinally relevant compounds. We report the accurate estimation of hydrogen atom transfer barriers using inexpensive descriptors computed for a panel of 21 compounds. By a simple univariate linear regression between barriers previously computed using density functional theory (DFT) and newly computed “frozen radical” bond dissociation energies using the GFN2-xTB method, a mean absolute error of 1 kcal mol−1 is achieved. Other affordable levels of theory are studied to assess differences in performance and computational cost. Multiple linear regression incorporating additional descriptors using GFN2-xTB is shown to predict HAT barriers with mean absolute errors of 0.82 kcal mol−1. With computing times in milliseconds on modest computing hardware, this systematic approach is accessible and extensible to large scale screening workflows.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202100108","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42638358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1