Machine Learning for the Yield Prediction of Co2 Cyclization Reaction Catalyzed by the Ionic Liquids

[1]  F. Glorius,et al.  Machine Learning for Chemical Reactivity The Importance of Failed Experiments. , 2022, Angewandte Chemie.

[2]  Li Wang,et al.  Exploration of catalytic species for highly efficient preparation of quinazoline-2,4(1H,3H)-diones by succinimide-based ionic liquids under atmospheric pressure: Combination of experimental and theoretical study , 2022, Fuel.

[3]  Matthew N. Grayson,et al.  Machine learning activation energies of chemical reactions , 2021, WIREs Computational Molecular Science.

[4]  Ye Qu,et al.  Conversion of CO2 with epoxides to cyclic carbonates catalyzed by amino acid ionic liquids at room temperature , 2021, Journal of CO2 Utilization.

[5]  Yuhang Hu,et al.  Polystyrene-supported novel imidazolium ionic liquids: Highly efficient catalyst for the fixation of carbon dioxide under atmospheric pressure , 2021 .

[6]  Shuo-qing Zhang,et al.  Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning. , 2021, Angewandte Chemie.

[7]  Yuhang Hu,et al.  “Responsive” ionic liquids to catalyze the transformation of carbon dioxide under atmospheric pressure , 2021 .

[8]  Zhimin Liu,et al.  Ionic-Liquid-Catalyzed Approaches under Metal-Free Conditions. , 2021, Accounts of chemical research.

[9]  Yuhang Hu,et al.  Efficient responsive ionic liquids with multiple active centers for the transformation of CO2 under mild conditions: Integrated experimental and theoretical study , 2021, Journal of CO2 Utilization.

[10]  M. Meuwly.  Machine Learning for Chemical Reactions. , 2021, Chemical reviews.

[11]  A. Żurański,et al.  Predicting Reaction Yields via Supervised Learning. , 2021, Accounts of chemical research.

[12]  K. Jorner,et al.  Organic reactivity from mechanism to machine learning , 2021, Nature Reviews Chemistry.

[13]  H. Ågren,et al.  Dual-ionic imidazolium salts to promote synthesis of cyclic carbonates at atmospheric pressure , 2021 .

[14]  Shaorui Sun,et al.  Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning , 2021 .

[15]  Alain C. Vaucher,et al.  Prediction of chemical reaction yields using deep learning , 2020, Mach. Learn. Sci. Technol..

[16]  Cui Ying Toe,et al.  Industrial carbon dioxide capture and utilization: state of the art and future challenges. , 2020, Chemical Society reviews.

[17]  A. Bhaumik,et al.  Catalytic reduction of CO2 into fuels and fine chemicals , 2020 .

[18]  E. Vessally,et al.  Carboxylative cyclization of propargylic alcohols with carbon dioxide: A facile and Green route to α-methylene cyclic carbonates , 2020 .

[19]  Virendrakumar G. Deonikar,et al.  Synergistic effect of a binary ionic liquid/base catalytic system for efficient conversion of epoxide and carbon dioxide into cyclic carbonates , 2019, Journal of CO2 Utilization.

[20]  P. Pescarmona,et al.  The role of water revisited and enhanced: a sustainable, affordable catalytic system for the conversion of CO2 into cyclic carbonates under mild conditions. , 2019, ChemSusChem.

[21]  Fusheng Liu,et al.  Cooperative Conversion of CO2 to Cyclic Carbonates in Dual-Ionic Ammonium Salts Catalytic Medium at Ambient Temperature , 2019, ACS Sustainable Chemistry & Engineering.

[22]  Mietek Jaroniec,et al.  Cocatalysts for Selective Photoreduction of CO2 into Solar Fuels. , 2019, Chemical reviews.

[23]  M. Arai,et al.  Hydrogen bond activation strategy for cyclic carbonates synthesis from epoxides and CO2: current state-of-the art of catalyst development and reaction analysis , 2018, Catalysis Reviews.

[24]  Li Wang,et al.  Solvent effects on the coupling reaction of CO2 with PO catalyzed by hydroxyl imidazolium ionic liquid: Comparison of different models , 2018, Journal of CO2 Utilization.

[25]  Jun Li,et al.  Amino-Functional Ionic Liquids as Efficient Catalysts for the Cycloaddition of Carbon Dioxide to Yield Cyclic Carbonates: Catalytic and Kinetic Investigation , 2018 .

[26]  Li Wang,et al.  Protic Pyrazolium Ionic Liquids for Efficient Chemical Fixation of CO2:Design, Synthesis, and Catalysis , 2018 .

[27]  Derek T. Ahneman,et al.  Predicting reaction performance in C–N cross-coupling using machine learning , 2018, Science.

[28]  Li Wang,et al.  Protic Pyrazolium Ionic Liquids: An Efficient Catalyst for Conversion of CO2 in the Absence of Metal and Solvent , 2017 .

[29]  S. Zang,et al.  Dual amino-functionalized ionic liquids as efficient catalysts for carbonate synthesis from carbon dioxide and epoxide under solvent and cocatalyst-free conditions , 2017 .

[30]  Scott Lundberg,et al.  A Unified Approach to Interpreting Model Predictions , 2017, NIPS.

[31]  M. Arai,et al.  Heterogeneous catalytic conversion of CO2 and epoxides to cyclic carbonates over multifunctional tri-s-triazine terminal-linked ionic liquids , 2017 .

[32]  Xiangping Zhang,et al.  Temperature-Controlled Reaction–Separation for Conversion of CO2 to Carbonates with Functional Ionic Liquids Catalyst , 2017 .

[33]  Young Jin Kim,et al.  Highly Active and Non‐corrosive Catalytic Systems for the Coupling Reactions of Ethylene Oxide and CO2 , 2017 .

[34]  S. Yin,et al.  Recent advances in metal-free catalysts for the synthesis of cyclic carbonates from CO2 and epoxides , 2016 .

[35]  Arjan W. Kleij,et al.  Recent advances in the catalytic preparation of cyclic organic carbonates , 2015 .

[36]  Xiangping Zhang,et al.  Experimental and theoretical studies on hydrogen bond-promoted fixation of carbon dioxide and epoxides in cyclic carbonates. , 2012, Physical chemistry chemical physics : PCCP.

[37]  Wei Wu,et al.  Brønsted Acidic Ionic Liquids Mediated Metallic Salts Catalytic System for the Chemical Fixation of Carbon Dioxide to Form Cyclic Carbonates , 2011 .

[38]  Liang‐Nian He,et al.  Lewis basic ionic liquids-catalyzed synthesis of 5-aryl-2-oxazolidinones from aziridines and CO2 under solvent-free conditions , 2010 .

[39]  Liang‐Nian He,et al.  Natural Amino Acid-Based Ionic Liquids as Efficient Catalysts for the Synthesis of Cyclic Carbonates from CO2 and Epoxides under Solvent- Free Conditions , 2010 .

[40]  Liang‐Nian He,et al.  Solventless synthesis of cyclic carbonates from carbon dioxide and epoxides catalyzed by silica-supported ionic liquids under supercritical conditions , 2007 .

[41]  Dae-Won Park,et al.  Addition of carbon dioxide to allyl glycidyl ether using ionic liquids catalysts , 2006 .

[42]  M. Arai,et al.  Synthesis of styrene carbonate from styrene oxide and carbon dioxide in the presence of zinc bromide and ionic liquid under mild conditions , 2004 .

[43]  Jiajian Peng,et al.  Cycloaddition of carbon dioxide to propylene oxide catalyzed by ionic liquids , 2001 .

[44]  Wang,et al.  Generalized gradient approximation for the exchange-correlation hole of a many-electron system. , 1996, Physical review. B, Condensed matter.

[45]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[46]  Michael J. Frisch,et al.  The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets , 1992 .