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5 results in Authors: Sandip De

Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu surface: A Comprehensive Investigation with the Aid of Machine Learning Forcefield

Srishti Gupta, Ajin Rajan, Edvin Fako, Tiago Goncalves, Imke Mueller, Jithin John Varghese, Ansgar Schaefer, Sandip De

Version 2 posted 17 December 2024

383

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Theoretical and Computational Chemistry

Machine Learning Guided Approach for Studying Solvation Environments

Yasemin Basdogan, Mitchell C. Groenenboom, Ethan Henderson, Sandip De, Susan Rempe, John Keith

Version 1 posted 19 June 2019

1,058

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Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

Lucas Foppa, Christopher Sutton, Luca M. Ghiringhelli, Sandip De, Patricia Löser, Stephan Schunk, Ansgar Schaefer, Matthias Scheffler

Version 1 posted 21 October 2021

831

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Theoretical and Computational Chemistry

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,161

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From poison to promotor –unique Rh4 structural motifs in supported rhodium sulphides as hydroformylation catalysts

Arjun Neyyathala, Edvin Fako, Sandip De, Daria Gashnikova, Florian Maurer, Jan-Dierk Grunwaldt, Stephan A. Schunk, Schirin Hanf

Version 2 posted 03 May 2024

629

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