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DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Samuel Tovey, Anand Narayanan Krishnamoorthy, ganesh sivaraman, Jicheng Guo, Chris Benmore, Andreas Heuer, Christian Holm

Version 1 posted 22 May 2020

972

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Energy

Working Paper

Enhancing the Stability and Performance of Ni-rich Cathode Materials through Ta Doping: A Combined Theoretical and Experimental Study

Frederike Monsees, Casimir Misiewicz, Mert Dalkilic, Diddo Diddens, Andreas Heuer

Version 1 posted 24 September 2024

126

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Materials Science

Working Paper

Reactive molecular dynamics simulations of Lithium-ion battery electrolyte degradation

Youssef Abdelhamid Mabrouk, Nehzat Safaei, Diddo Diddens, Felix Hanke, Johan Carlsson, Andreas Heuer

Version 1 posted 30 April 2024

545

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Physical Chemistry

Working Paper

Photoswitchable arylazopyrazoles surfactants at the water-air interface: a microscopic perspective

Gökberk Özcelik, David Bienek, Michael Hardt, Dana Glikman, Björn Braunschweig, Andreas Heuer

Version 1 posted 08 April 2024

181

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Energy

Working Paper

Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

Anand Narayanan Krishnamoorthy, Christian Wölke, Diddo Diddens, Moumita Maiti, Youssef Mabrouk, Peng Yan, Mariano Grünebaum, Martin Winter, Andreas Heuer, Isidora Cekic-Laskovic

Version 1 posted 07 February 2022

821

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1

Citations

Physical Chemistry

Working Paper

Dynamic Wetting of Photo-Responsive Arylazopyrazole Monolayers is Controlled by the Molecular Kinetics of the Monolayer

Christian Honnigfort, Leon Topp, Natalia García Rey, Andreas Heuer, Björn Braunschweig

Version 2 posted 17 February 2022

398

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Energy

Working Paper

Multimodal investigation of electronic transport in PTMA: Impact on organic radical battery performance

Davis Thomas Daniel, Steffen Oevermann, Souvik Mitra, Katharina Rudolf, Andreas Heuer, Rüdiger-A. Eichel, Martin Winter, Diddo Diddens, Gunther Brunklaus, Josef Granwehr

Version 1 posted 13 April 2023

212

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Energy

Working Paper

Mechanistic understanding of the correlation between structure and dynamics of liquid carbonate electrolytes: Impact of polarization

Moumita Maiti, Anand Narayanan Krishnamoorthy, Youssef Mabrouk, Nataliia Mozhzhukhina, Aleksandar Matic, Diddo Diddens, Andreas Heuer

Version 1 posted 12 July 2023

262

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Theoretical and Computational Chemistry

Working Paper

Electron transfer reaction of TEMPO-based organic radical batteries in different solvent environments: comparing quantum and classical approaches

Souvik Mitra, Andreas Heuer, Diddo Diddens

Version 2 posted 28 August 2023

279

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9 results in Andreas Heuer in Authors: Andreas Heuer

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Enhancing the Stability and Performance of Ni-rich Cathode Materials through Ta Doping: A Combined Theoretical and Experimental Study

Reactive molecular dynamics simulations of Lithium-ion battery electrolyte degradation

Photoswitchable arylazopyrazoles surfactants at the water-air interface: a microscopic perspective

Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

Dynamic Wetting of Photo-Responsive Arylazopyrazole Monolayers is Controlled by the Molecular Kinetics of the Monolayer

Multimodal investigation of electronic transport in PTMA: Impact on organic radical battery performance

Mechanistic understanding of the correlation between structure and dynamics of liquid carbonate electrolytes: Impact of polarization

Electron transfer reaction of TEMPO-based organic radical batteries in different solvent environments: comparing quantum and classical approaches

9 results in Authors: Andreas Heuer