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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

420

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Theoretical and Computational Chemistry

Working Paper

Moving Mountains: Reshaping the Activity Volcano of Electrocatalysis with Fluxional Subnano Clusters

Zisheng Zhang, Borna Zandkarimi, Julen Munarriz, Claire Dickerson, Anastassia N. Alexandrova

Version 1 posted 16 December 2021

459

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1

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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

800

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Organic Chemistry

Working Paper

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

Timothy Wilson, Anastassia Alexandrova, Mark Eberhart

Version 4 posted 01 December 2021

1,280

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Inorganic Chemistry

Working Paper

Electrostatic Regulation of Blue Copper Sites

Daniel Bím, Anastassia N. Alexandrova

Version 1 posted 21 April 2021

291

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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

269

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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

1,328

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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

390

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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

1,067

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Physical Chemistry

Working Paper

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

Santiago Vargas, Shobhit Chaturvedi, Anastassia Alexandrova

Version 1 posted 20 June 2024

459

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55 results in Anastassia Alexandrova in Authors: Anastassia Alexandrova

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

Moving Mountains: Reshaping the Activity Volcano of Electrocatalysis with Fluxional Subnano Clusters

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

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

Electrostatic Regulation of Blue Copper Sites

Understanding Hardness of Doped WB4.2

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

Surface Chemical Trapping of Optical Cycling Centers

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

55 results in Authors: Anastassia Alexandrova