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Surface Chemical Trapping of Optical Cycling Centers

Han Guo, Claire E. Dickerson, Ashley Shin, Changling Zhao, Timothy Atallah, Justin Caram, Wesley C. Campbell, Anastassia N. Alexandrova

Version 1 posted 27 August 2020

325

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Inorganic Chemistry

Working Paper

Understanding Hardness of Doped WB4.2

Kirill Shumilov, Zerina Mehmedovic,, Hang Ying, Patricia Poths, Selbi Nuryyeva, Ieva Liepuoniute, Chelsea Jang, Isabelle Winardi, Anastassia N. Alexandrova

Version 1 posted 09 March 2021

207

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Theoretical and Computational Chemistry

Working Paper

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Santiago Vargas, Matthew Hennefarth, Zhihao Liu, Anastassia N. Alexandrova

Version 1 posted 03 June 2021

597

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Theoretical and Computational Chemistry

Working Paper

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity

Matthew Hennefarth, Anastassia N. Alexandrova

Version 1 posted 23 November 2020

1,283

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Inorganic Chemistry

Working Paper

Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity

Daniel Bím, Anastassia N. Alexandrova

Version 1 posted 22 January 2021

352

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Theoretical and Computational Chemistry

Working Paper

Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

Zisheng Zhang, Ive Hermans, Anastassia N. Alexandrova

Version 1 posted 04 May 2023

284

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Theoretical and Computational Chemistry

Working Paper

H and CO Co-induced Adatom Formation on Cu in CO2 Electroreduction Conditions

Zisheng Zhang, Wiston Gee, Philippe Sautet, Anastassia N. Alexandrova

Version 1 posted 07 March 2024

229

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Theoretical and Computational Chemistry

Working Paper

Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2

Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova

Version 1 posted 30 December 2021

527

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Theoretical and Computational Chemistry

Working Paper

Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Zisheng Zhang, Tsugunosuke Masubuchi, Philippe Sautet, Scott L. Anderson, Anastassia N. Alexandrova

Version 1 posted 14 December 2022

322

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Theoretical and Computational Chemistry

Working Paper

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

Zisheng Zhang, Ziyang Wei, Philippe Sautet, Anastassia N Alexandrova

Version 1 posted 19 May 2022

529

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1

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27 results in Anastassia N. Alexandrova in Authors: Anastassia N. Alexandrova

Surface Chemical Trapping of Optical Cycling Centers

Understanding Hardness of Doped WB4.2

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity

Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity

Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

H and CO Co-induced Adatom Formation on Cu in CO2 Electroreduction Conditions

Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2

Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

27 results in Authors: Anastassia N. Alexandrova