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A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Jacek Dziedzic, Arihant Bhandari, Lucian Anton, Chao Peng, James Womack, marjan famili, Denis Kramer, Chris-Kriton Skylaris

Version 1 posted 29 January 2020

722

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Theoretical and Computational Chemistry

Working Paper

Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

Tuan Anh Pham, Kyoung E. Kweon, Amit Samanta, Mitchell Ong, Vincenzo Lordi, John Pask

Version 1 posted 26 December 2018

1,183

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Theoretical and Computational Chemistry

Working Paper

Modulating Activity and Selectivity of CO2 Electroreductions at Au-Water Interfaces via Engineering Local Cation Condition

Xueping Qin, Tejs Vegge, Heine Hansen

Version 2 posted 29 January 2024

699

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Theoretical and Computational Chemistry

Working Paper

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Laflèche, Benjamin Rotenberg, Sara Bonella, Mathieu Salanne

Version 1 posted 07 June 2022

435

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Catalysis

Working Paper

Concentrated zwitterion interfaces for the selective promotion of ionic electrocatalysis

Jianxiang Wu, Yuxin Chen, Yaming Hao, Shaoyan Wang, Ran Wang, Wei Du, Shuangshuang Cha, Xuejing Yang, Qiang Yang, Cheng Lian, Honglai Liu, Ming Gong

Version 1 posted 20 March 2023

168

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Physical Chemistry

Working Paper

Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

Kaitlyn Dwelle, Adam Willard

Version 1 posted 15 July 2019

628

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Energy

Working Paper

Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode-Electrolyte Interfaces

Abhishek Aggarwal, Kiarash Gordiz, Artem Baskin, Daniele Vivona, Joakim Halldin Stenlid, John W. Lawson, Jeffrey C. Grossman, Yang Shao-Horn

Version 1 posted 16 May 2024

70

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7 results in Electrode-electrolyte interface in Keywords: Electrode-electrolyte interface

A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

Modulating Activity and Selectivity of CO2 Electroreductions at Au-Water Interfaces via Engineering Local Cation Condition

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Concentrated zwitterion interfaces for the selective promotion of ionic electrocatalysis

Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode-Electrolyte Interfaces

7 results in Keywords: Electrode-electrolyte interface