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Organic Chemistry

Working Paper

cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization

Tom A. Young, Razvan Gheorghe, Fernanda Duarte

Version 1 posted 24 April 2020

606

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Materials Chemistry

Working Paper

Cooperative CO2 adsorption mechanism in a perfluorinated CeIV-based metal organic framework

Margherita Cavallo, Cesare Atzori, Matteo Signorile, Ferdinando Costantino, Diletta Morelli Venturi, Athanasios Koutsianos, Kirill A. Lomachenko, Lucia Calucci, Francesca Martini, Andrea Giovanelli, Marco Geppi, Valentina Crocellà, Marco Taddei

Version 2 posted 06 February 2023

323

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Catalysis

Working Paper

Direct SN2 or SN2X Manifold – Mechanistic Study of Ion-Pair Catalyzed Carbon(sp3)-Carbon(sp3) Bond Formation

Richmond Lee, Chi Bong Eric Chao, Xu Ban, Siu Min Tan, Haibo Yu, Christopher J. T. Hyland, Choon-Hong Tan

Version 1 posted 15 November 2021

410

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1

Citations

Theoretical and Computational Chemistry

Review

Challenges in the modelling of elementary steps in electrocatalysis

Axel Gross

Version 1 posted 27 September 2022

275

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Theoretical and Computational Chemistry

Working Paper

Enzymatic control over reactive intermediates enables direct oxidation of alkenes to carbonyls by a P450 iron-oxo species

Jordi Soler, Sebastian Gergel, Stephan Hammer, Marc Garcia-Borràs

Version 1 posted 27 January 2022

418

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Streamlining the Automated Discovery of Porous Organic Cages

Annabel Basford, Steven Bennett, Muye Xiao, Lukas Turcani, Jasmine Allen, Kim Jelfs, Rebecca Greenaway

Version 1 posted 16 November 2023

383

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Materials Science

Working Paper

Reaction Mechanism of Hydrogen Generation and Nitrogen Fixation at Carbon Nitride/Double Perovskite Heterojunctions

Lorenzo Malavasi, Costanza Tedesco, Antonella Profumo, Andrea Speltini, Francesca Merlo, Edoardo Mosconi, Filippo De Angelis, Waldemar Kaiser, Asma Alothman, Andrea Listorti, Silvia Colella, Luca Gregori, Michele Saba, Angelica Simbula, Federico Pitzalis

Version 1 posted 19 September 2023

289

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Biological and Medicinal Chemistry

Review

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

Nehad El Salamouni, Jordan Cater, Lisanne Spenkelink, Haibo Yu

Version 1 posted 05 April 2024

183

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Refine Search

8 results in Computational modelling in Keywords: Computational modelling

cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization

Cooperative CO2 adsorption mechanism in a perfluorinated CeIV-based metal organic framework

Direct SN2 or SN2X Manifold – Mechanistic Study of Ion-Pair Catalyzed Carbon(sp3)-Carbon(sp3) Bond Formation

Challenges in the modelling of elementary steps in electrocatalysis

Enzymatic control over reactive intermediates enables direct oxidation of alkenes to carbonyls by a P450 iron-oxo species

Streamlining the Automated Discovery of Porous Organic Cages

Reaction Mechanism of Hydrogen Generation and Nitrogen Fixation at Carbon Nitride/Double Perovskite Heterojunctions

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

8 results in Keywords: Computational modelling