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Theoretical and Computational Chemistry

Working Paper

Deep Neural Network Potential Demonstrates the Impact of Proton Transfer in CO2 Capture by Liquid Ammonia

Marcos Felipe Calegari Andrade, Sichi Li, Sneha Akhade, Simon Pang

Version 1 posted 07 June 2023

258

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Theoretical and Computational Chemistry

Working Paper

Electrostatic Embedding of Machine Learning Potentials

Kirill Zinovjev

Version 3 posted 07 September 2022

563

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1

Citations

Physical Chemistry

Working Paper

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti

Version 1 posted 19 September 2022

320

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Catalysis

Working Paper

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

Jiayan Xu, Wenbo Xie, Yulan Han, Peijun Hu

Version 1 posted 08 August 2022

271

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Nanoscience

Working Paper

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Antti Pihlajamaki, Joonas Hamalainen, Joakim Linja, Paavo Nieminen, Sami Malola, Tommi Karkkainen, Hannu Hakkinen

Version 1 posted 21 February 2020

556

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Theoretical and Computational Chemistry

Working Paper

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Version 1 posted 06 December 2023

83

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Materials Science

Working Paper

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

Tyler Sours, Ambarish Kulkarni

Version 2 posted 23 December 2022

264

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Physical Chemistry

Working Paper

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

Marko Melander, Tongwei Wu, Karoliina Honkala

Version 3 posted 01 March 2023

1,206

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5

Citations

Catalysis

Working Paper

Screening Cu-Zeolites for Methane Activation using Curriculum-based Training

Jiawei Guo, Tyler Sours, Sam Holton, Chenghan Sun, Ambarish Kulkarni

Version 3 posted 09 October 2023

501

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Theoretical and Computational Chemistry

Working Paper

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

Xiliang Lian, Mathieu Salanne

Version 2 posted 18 September 2023

311

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Refine Search

12 results in machine learning potential in Keywords: machine learning potential

Deep Neural Network Potential Demonstrates the Impact of Proton Transfer in CO2 Capture by Liquid Ammonia

Electrostatic Embedding of Machine Learning Potentials

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

Screening Cu-Zeolites for Methane Activation using Curriculum-based Training

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

12 results in Keywords: machine learning potential