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Chemical Education

Working Paper

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

Gianmarc Grazioli, Adam Ingwerson, David Santiago, Heekun Cho, Patrick Regan

Version 1 posted 26 August 2022

316

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1

Citations

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

761

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1

Citations

Theoretical and Computational Chemistry

Working Paper

VSFlow: an open-source ligand-based virtual screening tool

Sascha Jung, Helge Vatheuer, Paul Czodrowski

Version 1 posted 24 May 2022

1,197

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Materials Chemistry

Working Paper

Automated statistical analysis of Raman spectra of nanomaterials

Natalia Martín, Matthew Eaton, Sara Moreno-Da Silva, Alicia Naranjo, Emilio Perez

Version 3 posted 27 October 2023

633

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Analytical Chemistry

Working Paper

ChemPrice, a Python package for automated chemical price search

Murat Cihan Sorkun, Baptiste Saliou, Süleyman Er

Version 1 posted 22 January 2024

401

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Solving Response Expressions in the ADC/ISR Framework

Maximilian Scheurer, Antonia Papapostolou, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk Rehn

Version 1 posted 23 December 2022

199

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Inorganic Chemistry

Working Paper

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Anselm W. Hahn, Joseph Zsombor-Pindera, Pierre Kennepohl, Serena DeBeer

Version 1 posted 12 October 2023

526

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Analytical Chemistry

Working Paper

CCSfind: A tool for chemically informed LC-IM-MS database building

Sangeeta Kumari, Tim Causon

Version 1 posted 01 March 2024

215

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Theoretical and Computational Chemistry

Working Paper

TORO Indexer: A PyTorch-Based Indexing Algorithm for kHz Serial Crystallography

Piero Gasparotto, Luis Barba, Hans-Christian Stadler, Greta Assmann, Henrique Mendonça, Alun Ashton, Markus Janousch, Filip Leonarski, Benjamı́n Béjar

Version 1 posted 06 November 2023

367

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1

Citations

Theoretical and Computational Chemistry

Working Paper

peptidy: A light-weight Python library for peptide representation in machine learning

Rıza Özçelik, Laura van Weesep, Sarah de Ruiter, Francesca Grisoni

Version 1 posted 22 April 2024

413

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51 results in Python in Keywords: Python

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

VSFlow: an open-source ligand-based virtual screening tool

Automated statistical analysis of Raman spectra of nanomaterials

ChemPrice, a Python package for automated chemical price search

Solving Response Expressions in the ADC/ISR Framework

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

CCSfind: A tool for chemically informed LC-IM-MS database building

TORO Indexer: A PyTorch-Based Indexing Algorithm for kHz Serial Crystallography

peptidy: A light-weight Python library for peptide representation in machine learning

51 results in Keywords: Python