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Chemistry

Working Paper

PepFun 2.0: improved protocols for the analysis of natural and modified peptides

Rodrigo Ochoa

Version 1 posted 21 March 2023

648

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Chemistry

Working Paper

Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif

Jacopo Lupi, Mark Kelly, Ailis O'Shea, Mohammad Reza Ghaani, Stephen Dooley

Version 1 posted 03 March 2023

296

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Chemistry

Review

Insights into chemically-fueled supramolecular polymers

Anastasiia Sharko, Dimitri Livitz, Serena De Piccoli, Kyle Bishop, Thomas Hermans

Version 1 posted 09 March 2022

667

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Chemistry

Working Paper

Exploring the pyrolysis of agave species as a novel bioenergy source: thermo-kinetics, modeling, and product composition insights

Jean Constantino Gomes da Silva, Santiago Arias, José Geraldo Pacheco, Gonçalo Amarante Guimarães Pereira, Gustavo Mockaitis

Version 1 posted 05 March 2024

396

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Chemistry

Review

Catalysing (organo-) catalysis: Trends in the application of machine learning to enantioselective organocatalysis

Stefan P. Schmid, Leon Schlosser, Frank Glorius, Kjell Jorner

Version 1 posted 09 May 2024

1,258

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Chemistry

Working Paper

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

Marina Gorostiola González, Olivier J. M. Béquignon, Emma Manners, Anna Gaulton, Prudence Mutowo, Elisabeth Dawson, Barbara Zdrazil, Andrew R. Leach, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen

Version 1 posted 24 June 2024

506

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Chemistry

Working Paper

Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling

Wenqing Lu, Zhenfeng Pang, Aran Lamaire, Fu Liu, Shan Dai, Moisés L. Pinto, Rezan Demir-Cakan, Kong Ooi Tan, Veronique Van Speybroeck, Vanessa Pimenta, Christian Serre

Version 1 posted 23 August 2023

460

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Chemistry

Working Paper

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky

Version 1 posted 11 September 2018

981

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Chemistry

Working Paper

The impact of binary water-CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes.

John Young, Enrique García-Díez, Susana Garcia, Mijndert van der Spek

Version 2 posted 06 July 2021

1,101

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Chemistry

Working Paper

Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations

Amin Alibakhshi, Bernd Hartke

Version 3 posted 02 March 2021

1,905

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29 results in modelling in Keywords: modelling

PepFun 2.0: improved protocols for the analysis of natural and modified peptides

Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif

Insights into chemically-fueled supramolecular polymers

Exploring the pyrolysis of agave species as a novel bioenergy source: thermo-kinetics, modeling, and product composition insights

Catalysing (organo-) catalysis: Trends in the application of machine learning to enantioselective organocatalysis

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

The impact of binary water-CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes.

Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations

29 results in Keywords: modelling