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Theoretical and Computational Chemistry

Working Paper

Completion of Partial Reaction Equations

Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

Version 1 posted 24 November 2020

667

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf

Version 1 posted 04 September 2023

569

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Chemical Education

Working Paper

LEGO Biochemistry: Fatty Acid Beta-Oxidation Made Visual

Yvonne Shuen Lann Choo

Version 1 posted 08 April 2024

157

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2

Citations

Biological and Medicinal Chemistry

Review

Biochemical transformations of inorganic nanomedicines in buffers, cell cultures and organisms

Anna Neuer, Inge Herrmann, Alexander Gogos

Version 1 posted 12 July 2023

100

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Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Chenghan Li, Gregory A. Voth

Version 2 posted 24 August 2021

378

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Theoretical and Computational Chemistry

Working Paper

Reaction SPL - extension of a public document markup standard to chemical reactions

Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt, Alexander Godfrey, Marc Nicklaus

Version 2 posted 19 April 2022

495

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Theoretical and Computational Chemistry

Working Paper

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Andrea Byekwaso, Alain C. Vaucher, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 08 December 2021

447

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1

Citations

Organic Chemistry

Working Paper

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Version 1 posted 06 July 2021

983

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Theoretical and Computational Chemistry

Working Paper

Developing General Reactive Element-Based Machine Learning Potentials as the Main Computational Engine for Heterogeneous Catalysis

Changxi Yang, Chenyu Wu, Wenbo Xie, Daiqian Xie, Peijun Hu

Version 1 posted 14 October 2024

233

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9 results in reactions in Keywords: reactions

Completion of Partial Reaction Equations

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

LEGO Biochemistry: Fatty Acid Beta-Oxidation Made Visual

Biochemical transformations of inorganic nanomedicines in buffers, cell cultures and organisms

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Reaction SPL - extension of a public document markup standard to chemical reactions

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Developing General Reactive Element-Based Machine Learning Potentials as the Main Computational Engine for Heterogeneous Catalysis

9 results in Keywords: reactions