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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

268

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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

141

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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

435

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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

235

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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

916

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1

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Polymer Science

Working Paper

Tetrazole functionalization: A new strategy toward stable ion-solvating polymer electrolytes for alkaline water electrolysis

Dmytro Serhiichuk, Sinu C. Rajappan, Yogeshwaran Krishnan, Yifan Xia, Mikkel Rykær Kraglund, Heine Anton Hansen, Jens Oluf Jensen, David Aili

Version 1 posted 10 April 2024

107

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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

343

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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

744

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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

265

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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

385

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10 results in Heine Anton Hansen in Authors: Heine Anton Hansen

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

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

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

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

Ternary Ruthenium Complex Hydrides for Ammonia Synthesis

Tetrazole functionalization: A new strategy toward stable ion-solvating polymer electrolytes for alkaline water electrolysis

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

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

Impact of Hydrogen Concentration for CO2 reduction on PdHx

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

10 results in Authors: Heine Anton Hansen