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Theoretical and Computational Chemistry

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PythiaCHEM : a user-friendly machine learning toolkit for chemistry

Stamatia Zavitsanou, Zonghua Bo, Emanuele Casali, Matthew Langton, Fernanda Duarte

Version 1 posted 12 January 2024

815

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Chemical Education

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Customized Software Environment for Remote Learning: Providing Students a Specialized Learning Experience

Thomas Gerlach, Lukas Schauer, Michael Rademacher, Wolfgang Heiden, Karl Kirschner

Version 1 posted 07 April 2021

332

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Physical Chemistry

Working Paper

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

Stefano Toso, Dmitry Baranov, Davide Altamura, Francesco Scattarella, Jakob Dahl, Xingzhi Wang, Sergio Marras, Paul Alivisatos, Andrej Singer, Cinzia Giannini, Liberato Manna

Version 1 posted 19 October 2020

753

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2

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Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Version 1 posted 13 December 2021

741

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Chemical Education

Working Paper

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

Jacob S. Hirschi, Dayana Bashirova, Tim J. Zuehlsdorff

Version 1 posted 07 June 2023

328

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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

2,622

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1

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Theoretical and Computational Chemistry

Working Paper

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version 1 posted 25 October 2022

744

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1

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7 results in Jupyter Notebooks in Keywords: Jupyter Notebooks

PythiaCHEM : a user-friendly machine learning toolkit for chemistry

Customized Software Environment for Remote Learning: Providing Students a Specialized Learning Experience

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

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

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

7 results in Keywords: Jupyter Notebooks