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Theoretical and Computational Chemistry

Working Paper

Cheap turns superior: A linear regression-based correction method to reaction energy from DFT

Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik

Version 1 posted 15 June 2022

390

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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

110

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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

507

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1

Citations

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

462

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1

Citations

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

782

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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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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

495

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Theoretical and Computational Chemistry

Working Paper

Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

Magnus Strandgaard, Julius Seumer, Bardi Benediktsson, Arghya Bhowmik, Tejs Vegge, Jan H. Jensen

Version 1 posted 23 June 2023

438

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3

Citations

Materials Chemistry

Working Paper

Brokering between tenants for an international materials acceleration platform

Monika Vogler, Jonas Busk, Hamidreza Hajiyani, Peter Bjørn Jørgensen, Nehzat Safaei, Ivano Castelli, Francisco Fernando Ramírez, Johan Carlsson, Giovanni Pizzi, Simon Clark, Felix Hanke, Arghya Bhowmik, Helge Sören Stein

Version 1 posted 06 September 2022

502

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1

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Analytical Chemistry

Working Paper

Autonomous battery optimisation by deploying distributed experiments and simulations

Monika Vogler, Simon Steensen, Francisco Ramirez, Leon Merker, Jonas Busk, Johan M. Carlsson, Laura Rieger, Bojing Zhang, Francois Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyani, Stefan Fuchs, Alexey Sanin, Miran Gaberscek, Ivano Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik, Helge Sören Stein

Version 1 posted 16 May 2024

492

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1

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Refine Search

17 results in Arghya Bhowmik in Authors: Arghya Bhowmik

Cheap turns superior: A linear regression-based correction method to reaction energy from DFT

Phase Separating Electrode Materials – Chemical Inductors?

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

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

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

Nanosecond MD of battery cathode materials with electron density description

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

Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

Brokering between tenants for an international materials acceleration platform

Autonomous battery optimisation by deploying distributed experiments and simulations

17 results in Authors: Arghya Bhowmik