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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

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

528

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Energy

Working Paper

Phase Separating Electrode Materials – Chemical Inductors?

Klemen Zelič, Igor Mele, Arghya Bhowmik, Tomaž Katrašnik

Version 1 posted 16 June 2022

124

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1

Citations

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

951

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Materials Funnel 2.0 - Data-driven hierarchical search for exploration of vast chemical spaces

Raul Ortega Ochoa, Bardi Benediktsson, Renata Sechi, Peter Bjørn Jørgensen, Arghya Bhowmik

Version 2 posted 27 September 2023

332

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Theoretical and Computational Chemistry

Working Paper

GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION

Pol Febrer, Peter Jørgensen, Miguel Pruneda, Alberto Garcia, Pablo Ordejon, Arghya Bhowmik

Version 1 posted 04 July 2024

341

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Energy

Working Paper

Uncertainty-aware and explainable machine learning for early prediction of battery degradation

Laura Hannemose Rieger, Eibar Flores, Kristian Frellesen Nielsen, Poul Norby, Elixabete Ayerbe, Ole Winther, Tejs Vegge, Arghya Bhowmik

Version 1 posted 29 June 2022

480

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1

Citations

Energy

Working Paper

Learning the laws of lithium-ion electrolyte transport using symbolic regression

Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic, Arghya Bhowmik

Version 1 posted 28 February 2022

520

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1

Citations

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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Theoretical and Computational Chemistry

Working Paper

Large dataset of molecular and reaction energies from multi-level quantum chemical methods

Surajit Nandi, Tejs Vegge, Arghya Bhowmik

Version 2 posted 09 September 2022

799

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18 results in Arghya Bhowmik in Authors: Arghya Bhowmik

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

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

Phase Separating Electrode Materials – Chemical Inductors?

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

Materials Funnel 2.0 - Data-driven hierarchical search for exploration of vast chemical spaces

GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION

Uncertainty-aware and explainable machine learning for early prediction of battery degradation

Learning the laws of lithium-ion electrolyte transport using symbolic regression

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

Large dataset of molecular and reaction energies from multi-level quantum chemical methods

18 results in Authors: Arghya Bhowmik