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Theoretical and Computational Chemistry

Working Paper

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics

Alexander R. Epstein, Evan Walter Clark Spotte-Smith, Maxwell C. Venetos, Oxana Andriuc, Kristin A. Persson

Version 1 posted 10 February 2023

324

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1

Citations

Polymer Science

Review

A review of recent theoretical advances in polymer brushes

Mike Edwards

Version 1 posted 16 May 2024

98

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Materials Science

Working Paper

Data-Driven Deep Generative Design of Stable Spintronic Materials

Edirisuriya Siriwardane, Yong Zhao, Jianjun Hu

Version 1 posted 22 February 2023

368

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Polymer Science

Working Paper

Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study

Jian Jiang, Leying Qing

Version 1 posted 17 August 2022

180

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Theoretical and Computational Chemistry

Working Paper

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.

Timothy Duignan

Version 2 posted 22 October 2021

653

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1

Citations

Catalysis

Working Paper

Modelling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys

Amanda Schramm Petersen, Kim Degn Jensen, Hao Wan, Alexander Bagger, Ib Chorkendorff, Ifan E.L. Stephens, Jan Rossmeisl, María Escudero-Escribano

Version 3 posted 23 January 2023

527

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Energy

Working Paper

Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

Stephanie van der Lubbe, Pieremanuele Canepa

Version 1 posted 22 December 2022

277

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7 results in Density functional theory in Keywords: Density functional theory

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics

A review of recent theoretical advances in polymer brushes

Data-Driven Deep Generative Design of Stable Spintronic Materials

Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.

Modelling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys

Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

7 results in Keywords: Density functional theory