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Density functional theory

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6 results in Keywords: Density functional theory

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

330

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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

288

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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

586

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Citations

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

157

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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

256

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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

476

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6 results in Density functional theory in Keywords: Density functional theory

Data-Driven Deep Generative Design of Stable Spintronic Materials

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

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

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

Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

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

6 results in Keywords: Density functional theory