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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

926

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1

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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

562

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Theoretical and Computational Chemistry

Working Paper

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

633

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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

573

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Materials Science

Working Paper

Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

Manuel Tsotsalas, Alexander Schug, Momin Ahmad, Christof Wöll, Yi Luo

Version 2 posted 02 September 2020

574

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Theoretical and Computational Chemistry

Working Paper

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Clemence Corminboeuf

Version 2 posted 27 April 2020

889

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Energy

Working Paper

Designing Efficient Tandem Organic Solar Cells with Machine Learning and Genetic Algorithms

Brianna Greenstein, Geoffrey Hutchison

Version 1 posted 19 July 2022

367

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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

161

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1

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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

1,096

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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

269

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18 results in Computational Screening in Keywords: Computational Screening

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

Computational Screening for Nested Organic Cage Complexes

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

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

Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Designing Efficient Tandem Organic Solar Cells with Machine Learning and Genetic Algorithms

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

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

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