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Theoretical and Computational Chemistry

Working Paper

Modelling of framework materials at multiple scales: current practices and open questions

Guillaume Fraux, Siwar Chibani, François-Xavier Coudert

Version 3 posted 18 February 2019

1,464

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Physical Chemistry

Working Paper

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

JAY BULLEN, Sarawud Saleesongsom, Dominik Weiss

Version 1 posted 20 March 2020

5,340

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1

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Materials Science

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

813

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Chemical Engineering and Industrial 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

161

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Energy

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

299

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Biological and Medicinal 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

228

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Physical 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

490

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Physical Chemistry

Working Paper

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

Aniket S. Mule, Sergio Mazzotti, Aurelio A. Rossinelli, Marianne Aellen, P. Tim Prins, Johanna C. van der Bok, Simon F. Solari, Yannik M. Glauser, Priyank V. Kumar, Andreas Riedinger, David J. Norris

Version 1 posted 02 December 2020

797

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1

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Organic Chemistry

Working Paper

Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

Xingjian Li, Daniel Payne, Badarinath Ampolu, Nicholas Bland, Jane T Brown, Mark Dutton, Catherine Fitton, Abigail Guliver, Lee Hale, Daniel Hamza, Geraint Jones, Rebecca Lane, Andrew Leach, Louise Male, Elena Merisor, Michael Morton, Alex Quy, Ruth Roberts, Rosanna Scarll, Timothy Schulz-Utermoehl, Tatjana Stankovic, Brett Stevenson, John Fossey, Angelo Agathanggelou

Version 1 posted 28 January 2019

923

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Theoretical and Computational 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

1,468

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Refine Search

21 results in modelling in Keywords: modelling

Modelling of framework materials at multiple scales: current practices and open questions

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

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

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

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

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

Insights into chemically-fueled supramolecular polymers

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

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

21 results in Keywords: modelling