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Organic Chemistry

Working Paper

Computational Screening for Nested Organic Cage Complexes

Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim Jelfs

Version 1 posted 25 July 2019

565

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Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,103

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Would It Be Possible to Stabilize Prefusion SARS-COV-2 Spikes with Ligands?

Lorenzo, M.M., Rafael Blasco, Julio Coll

Version 2 posted 09 June 2021

587

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Theoretical and Computational Chemistry

Working Paper

Computational Large-Scale Screening of Bioorthogonal 1,2,4,5-Tetrazine/trans-Cyclooctene Cycloadditions

Dennis Svatunek

Version 1 posted 25 April 2024

220

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Agriculture and Food Chemistry

Working Paper

Computational Screening of Umami Tastants Using Deep Learning

Prantar Dutta, Kishore Gajula, Rakesh Gupta, Beena Rai

Version 1 posted 20 March 2024

195

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Materials Science

Working Paper

Reactive Processing of Furan-Based Monomers via Frontal Ring-Opening Metathesis Polymerization for High Performance Materials

Zhenchuang Xu, Lauren Chua, Avni Singhal, Pranav Krishnan, Jacob Lessard, Benjamin Suslick, Valerie Chen, Nancy Sottos, Rafael Gomez-Bombarelli, Jeffrey Moore

Version 1 posted 24 April 2024

363

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Energy

Working Paper

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Johannes Döhn, Axel Gross

Version 1 posted 21 September 2023

169

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1

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Energy

Working Paper

Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

Chuhong Wang, Koutarou Aoyagi, Tim Mueller

Version 2 posted 29 September 2021

1,130

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Energy

Working Paper

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Matthew Witman, Gustav Ek, Sanliang Ling, Jeffery Chames, Sapan Agarwal, Justin Chuan-Chi Wong, Mark Allendorf, Martin Sahlberg, Vitalie Stavila

Version 1 posted 04 February 2021

942

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1

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Biological and Medicinal Chemistry

Working Paper

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis

Akash Vanzara, Saloni Ambasana, Swati Patel, Vishal Patel, Hardik Soni, Vikram Trivedi

Version 2 posted 03 January 2024

283

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18 results in Computational screening in Keywords: Computational screening

Computational Screening for Nested Organic Cage Complexes

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Would It Be Possible to Stabilize Prefusion SARS-COV-2 Spikes with Ligands?

Computational Large-Scale Screening of Bioorthogonal 1,2,4,5-Tetrazine/trans-Cyclooctene Cycloadditions

Computational Screening of Umami Tastants Using Deep Learning

Reactive Processing of Furan-Based Monomers via Frontal Ring-Opening Metathesis Polymerization for High Performance Materials

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis

18 results in Keywords: Computational screening