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Energy

Working Paper

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

David Carrasco-Busturia, Steen Lysgaard, Piotr Jankowski, Tejs Vegge, Arghya Bhowmik, Juan Maria García Lastra

Version 2 posted 08 March 2021

500

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Theoretical and Computational Chemistry

Working Paper

Autonomous Discovery of Materials for Intercalation Electrodes

Felix Tim Bölle, Nicolai Rask Mathiesen, Alexander Juul Nielsen, Tejs Vegge, Juan Maria García Lastra, Ivano E. Castelli

Version 1 posted 16 October 2019

714

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2

Citations

Materials Science

Working Paper

PerQueue: Managing Complex and Dynamic Workflows

Benjamin Sjølin, William Hansen, Armando Antonio Morin-Martinez, Martin Hoffmann Petersen, Laura Hannemose Rieger, Tejs Vegge, Juan Maria Garcia-Lastra, Ivano Eligio Castelli

Version 1 posted 16 May 2024

212

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Energy

Working Paper

Oxygen-Powered Sustainable FePO4 Preparation Routines for Sodium Metal Batteries with Li Acetate Recovery

Fumiyasu Nozaki, Jinkwang Hwang, Martin Hoffmann Petersen, Jin Hyun Chang, Juan María García-Lastra, Kazuhiko Matsumoto

Version 1 posted 30 August 2024

88

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Theoretical and Computational Chemistry

Working Paper

CURATOR: Building Robust Machine Learning Potentials for Atomistic Simulations Autonomously with Batch Active Learning

Xin Yang, Martin Hoffmann Petersen, Renata Sechi, William Sandholt Hansen, Sam Walton Norwood, Yogeshwaran Krishnan, Smobin Vincent, Jonas Busk, Francois Raymond J Cornet, Ole Winther, Juan Maria Garcia Lastra, Tejs Vegge, Heine Anton Hansen, Arghya Bhowmik

Version 1 posted 16 February 2024

856

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1

Citations

Energy

Working Paper

Nanosecond MD of battery cathode materials with electron density description

Paolo Vincenzo Freiesleben de Blasio, Peter Bjørn Jørgensen, Juan Maria Garcia Lastra, Arghya Bhowmik

Version 1 posted 14 June 2023

124

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Theoretical and Computational Chemistry

Working Paper

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

Alexander Tygesen, Jinhyun Chang, Tejs Vegge, Juan Maria García Lastra

Version 1 posted 20 November 2019

774

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7 results in Juan Maria Garcia Lastra in Authors: Juan Maria Garcia Lastra

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

Autonomous Discovery of Materials for Intercalation Electrodes

PerQueue: Managing Complex and Dynamic Workflows

Oxygen-Powered Sustainable FePO4 Preparation Routines for Sodium Metal Batteries with Li Acetate Recovery

CURATOR: Building Robust Machine Learning Potentials for Atomistic Simulations Autonomously with Batch Active Learning

Nanosecond MD of battery cathode materials with electron density description

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

7 results in Authors: Juan Maria Garcia Lastra