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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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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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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

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

Citations

Theoretical and Computational 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

162

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Catalysis

Working Paper

Directed Evolution and Predictive Modelling of Galactose Oxidase towards Bulky Benzylic and Unactivated Secondary Alcohols

Wan Lin Yeo, Dillon W. P. Tay, Jhoann M.T. Miyajima, Shreyas Supekar, Tong Mei Teh, Jin Xu, Yee Ling Tan, Jie Yang See, Hao Fan, Sebastian Maurer-Stroh, Yee Hwee Lim, Ee Lui Ang

Version 1 posted 17 February 2023

517

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Chemical Engineering and Industrial 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

810

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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

925

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Chemical Engineering and Industrial Chemistry

Working Paper

Post-Combustion CO2 capture by vacuum swing adsorption using a hydrophobic metal-organic framework (MOF), CALF-20: Multi-objective optimization and experimental validation

Tai Nguyen, George Shimizu, Arvind Rajendran

Version 1 posted 28 July 2022

1,047

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2

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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

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

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

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

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

Directed Evolution and Predictive Modelling of Galactose Oxidase towards Bulky Benzylic and Unactivated Secondary Alcohols

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

Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

Post-Combustion CO2 capture by vacuum swing adsorption using a hydrophobic metal-organic framework (MOF), CALF-20: Multi-objective optimization and experimental validation

21 results in Keywords: Modelling