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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

447

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Theoretical and Computational Chemistry

Working Paper

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

Rodrigo Ochoa

Version 1 posted 21 March 2023

426

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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

133

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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

744

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1

Citations

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

712

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Theoretical and Computational Chemistry

Working Paper

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

Angela F Harper, Steffen P Emge, Pieter C M M Magusin, Clare P Grey, Andrew J Morris

Version 2 posted 02 August 2022

676

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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

84

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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

460

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Catalysis

Working Paper

Lattice oxygen evolution in rutile Ru(1−x)Ni(x)O2 electrocatalysts

Adrian Frandsen, Kateřina Minhová, Jan Rossmeisl, Petr Krtil

Version 1 posted 20 November 2023

283

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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

739

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18 results in modelling in Keywords: modelling

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

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

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

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

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

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

Insights into chemically-fueled supramolecular polymers

Lattice oxygen evolution in rutile Ru(1−x)Ni(x)O2 electrocatalysts

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

18 results in Keywords: modelling