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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

333

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Theoretical and Computational Chemistry

Working Paper

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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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

1,284

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Catalysis

Review

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Robert H. Lavroff, Harry W.T. Morgan, Zisheng Zhang, Patricia Poths, Anastassia N. Alexandrova

Version 1 posted 11 March 2022

189

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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

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

531

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Catalysis

Working Paper

Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst

Guangjing Li, Patricia Poths, Tsugunosuke Masubuchi, Harry W. T. Morgan, Anastassia N. Alexandrova, Scott L. Anderson

Version 1 posted 16 February 2022

184

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1

Citations

Catalysis

Working Paper

Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111)

Robert H. Lavroff, Jason Wang, Michael G. White, Philippe Sautet, Anastassia N. Alexandrova

Version 1 posted 04 April 2023

103

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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

534

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Shobhit S. Chaturvedi, Santiago Vargas, Pujan Ajmera, Anastassia N. Alexandrova

Version 1 posted 28 February 2024

348

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28 results in Anastassia N Alexandrova in Authors: Anastassia N Alexandrova

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

Surface Chemical Trapping of Optical Cycling Centers

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

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

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

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

Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst

Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111)

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

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

28 results in Authors: Anastassia N Alexandrova