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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

949

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1

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Physical Chemistry

Working Paper

First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions

Renata Sechi, Georg Kastlunger, Arghya Bhowmik, Heine Anton Hansen

Version 1 posted 24 December 2024

6

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Energy

Working Paper

The Role of Oxygenic Groups and Sp3 Carbon Hybridization in Activated Graphite Electrodes for Vanadium Redox Flow Batteries

Ali Hassan, Asnake Sahele Haile, Theodore Tzedakis, Heine Anton Hansen, Piotr de Silva

Version 1 posted 10 May 2021

442

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Catalysis

Working Paper

Ternary Ruthenium Complex Hydrides for Ammonia Synthesis

Qianru Wang, Jaysree Pan, Jianping Guo, Heine Anton Hansen, Hua Xie, Ling Jiang, Lei Hua, Haiyang Li, Yeqin Guan, Peikun Wang, Wenbo Gao, Lin Liu, Hunjun Cao, Zhitao Xiong, Tejs Vegge, Ping Chen

Version 1 posted 22 December 2020

1,004

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1

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Catalysis

Working Paper

Low-temperature ammonia synthesis on electron-rich [RuH6] catalytic centers

Jaysree Pan, Qianru Wang, Jianping Guo, Heine Anton Hansen, Ping Chen, Tejs Vegge

Version 1 posted 17 September 2021

389

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Catalysis

Working Paper

High-throughput compositional screening of PdxTi1–xHy and PdxNb1–xHy hydrides for CO2 reduction

Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge, Heine Anton Hansen

Version 1 posted 24 August 2023

175

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Catalysis

Working Paper

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

Changzhi Ai, Shuang Han, Xin Yang, Tejs Vegge, Heine Anton Hansen

Version 1 posted 25 August 2023

284

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Theoretical and Computational Chemistry

Working Paper

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

Shuang Han, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen

Version 4 posted 28 April 2023

834

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Catalysis

Working Paper

Impact of Hydrogen Concentration for CO2 reduction on PdHx

Changzhi Ai, Jinhyun Chang, Alexander Tygesen, Tejs Vegge, Heine Anton Hansen

Version 2 posted 25 August 2023

351

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Catalysis

Working Paper

Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces

Xin Yang, Arghya Bhowmik, Tejs Vegge, Heine Anton Hansen

Version 1 posted 29 November 2022

297

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11 results in Heine Anton Hansen in Authors: Heine Anton Hansen

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

First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions

The Role of Oxygenic Groups and Sp3 Carbon Hybridization in Activated Graphite Electrodes for Vanadium Redox Flow Batteries

Ternary Ruthenium Complex Hydrides for Ammonia Synthesis

Low-temperature ammonia synthesis on electron-rich [RuH6] catalytic centers

High-throughput compositional screening of PdxTi1–xHy and PdxNb1–xHy hydrides for CO2 reduction

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

Impact of Hydrogen Concentration for CO2 reduction on PdHx

Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces

11 results in Authors: Heine Anton Hansen