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pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

Małgorzata Z. Makoś, Julian Holland, Difan Zhang, Loukas Kollias, Mal-Soon Lee, Roger Rousseau, Chris-Kriton Skylaris, Vassiliki-Alexandra Glezakou

Version 1 posted 23 December 2024

0

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Inorganic Chemistry

Working Paper

Electrochemical Activation and Functionalization of the Uranyl Ion

Riddhi Golwankar, Malgorzata Makos, Nathalia Cajiao, Michael Neidig, Allen Oliver, Cynthia Day, Victor Day, Vassiliki-Alexandra Glezakou, James Blakemore

Version 1 posted 30 August 2023

407

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2

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Inorganic Chemistry

Working Paper

Synthesis, Isolation, and Study of a Heterobimetallic Uranyl Crown-Ether Complex

Riddhi Golwankar, Alexander Ervin, Malgorzata Makos, Emily Mikeska, Vassiliki-Alexandra Glezakou, James Blakemore

Version 1 posted 11 October 2023

361

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Inorganic Chemistry

Working Paper

Reactivity and Cross-Reactivity in Redox Activation of the Uranyl Ion

Emily Mikeska, Malgorzata Makos, Vassiliki-Alexandra Glezakou, James Blakemore

Version 1 posted 27 May 2024

241

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Theoretical and Computational Chemistry

Working Paper

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

Version 3 posted 17 April 2023

2,273

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

Julian Holland, Malgorzata Makos, Difan Zhang, Loukas Kollias, Mal-soon Lee, Roger Rousseau, Vanda Glezakou, Chris-Kriton Skylaris

Version 2 posted 14 November 2024

147

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Theoretical and Computational Chemistry

Working Paper

Adaptive Learning Reaction Pathways Search

Malgorzata Z Makos, Difan Zhang, Roger Rosseau, Vassiliki-Alexandra Glezakou

Version 1 posted 07 November 2024

117

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7 results in Małgorzata Makoś in Authors: Małgorzata Makoś

pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

Electrochemical Activation and Functionalization of the Uranyl Ion

Synthesis, Isolation, and Study of a Heterobimetallic Uranyl Crown-Ether Complex

Reactivity and Cross-Reactivity in Redox Activation of the Uranyl Ion

Exploring the frontiers of chemistry with a general reactive machine learning potential

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

Adaptive Learning Reaction Pathways Search

7 results in Authors: Małgorzata Makoś