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Theoretical and Computational Chemistry

Working Paper

The Matter Simulation (R)evolution

Alan Aspuru-Guzik, Roland Lindh, Markus Reiher

Version 1 posted 21 November 2017

1,647

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Analytical Chemistry

Working Paper

High Throughput Centrifugal Adhesion Screening Test for Soft Materials

Yusu Chen, Qifeng Wang, Carolyn Mills, Johanna Kann, Kenneth Shull, Danielle Tullman-Ercek, Muzhou Wang

Version 1 posted 26 March 2021

416

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Materials Science

Working Paper

Interface Failure in Nacre-like Alumina

Ronan Henry, Hassan Saad, Aurélien Doitrand, Sylvain Deville, Sylvain Meille

Version 1 posted 20 March 2020

741

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Chemical Education

Working Paper

Virtual computational chemistry teaching laboratories – hands-on at a distance

Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan P. Huber, Carl S. Adorf, Leopold Talirz

Version 3 posted 09 August 2021

1,307

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1

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Materials Chemistry

Working Paper

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

Raku Shirasawa, Ichiro Takemura, Shinnosuke Hattori, Yuuya Nagata

Version 1 posted 27 May 2022

345

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Materials Science

Working Paper

Multiple Objects Interacting with a Solidification Front

Sidhanth Tyagi, Cécile Monteux, Sylvain Deville

Version 1 posted 03 November 2020

342

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Materials Science

Working Paper

A Simple Approach to Bulk Bioinspired Tough Ceramics

Hassan Saad, Kaoutar Radi, Thierry Douillard, David Jauffres, Christophe Martin, Sylvain Deville

Version 1 posted 13 March 2020

365

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

Anthony Wang, Ryan Murdock, Steven Kauwe, Anton Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin Persson, Taylor Sparks

Version 1 posted 06 May 2020

2,677

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1

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Analytical Chemistry

Working Paper

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature

Leigh Weston, Vahe Tshitoyan, John Dagdelen, Olga Kononova, Kristin Persson, Gerbrand Ceder, Anubhav Jain

Version 1 posted 05 June 2019

2,577

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Polymer Science

Working Paper

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Pauric Bannigan, Zeqing Bao, Riley Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

Version 3 posted 05 October 2022

2,026

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1

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Refine Search

23 results in Materials science in Keywords: Materials science

The Matter Simulation (R)evolution

High Throughput Centrifugal Adhesion Screening Test for Soft Materials

Interface Failure in Nacre-like Alumina

Virtual computational chemistry teaching laboratories – hands-on at a distance

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

Multiple Objects Interacting with a Solidification Front

A Simple Approach to Bulk Bioinspired Tough Ceramics

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

23 results in Keywords: Materials science