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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

1,309

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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

379

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Biological and Medicinal Chemistry

Working Paper

Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β

David Reilley, Zaher Arraf, Anastassia N. Alexandrova

Version 1 posted 24 May 2021

203

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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

263

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Theoretical and Computational Chemistry

Working Paper

Titr-DMD – A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

David Reilley, Anastassia N. Alexandrova, Jian Wang, Nikolay Dokholyan

Version 2 posted 05 April 2021

455

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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

359

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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

688

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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

233

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Theoretical and Computational Chemistry

Working Paper

Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

Julen Munarriz, Zisheng Zhang, Philippe Sautet, Anastassia N. Alexandrova

Version 1 posted 10 August 2022

329

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Inorganic Chemistry

Working Paper

Toward liquid cell quantum sensing: Ytterbium complexes with ultra-narrow absorption

Ashley J. Shin, Changling Zhao, Yi Shen, Claire E. Dickerson, Barry Y. Li, Daniel Bím, Timothy L. Atallah, Paul H. Oyala, Lianne K. Alson, Anastassia N. Alexandrova, Paula L. Diaconescu, Wesley C. Campbell, Justin R. Caram

Version 1 posted 14 November 2022

779

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2

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30 results in Anastassia N Alexandrova in Authors: Anastassia N Alexandrova

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

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

Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β

Electrostatic Regulation of Blue Copper Sites

Titr-DMD – A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

Surface Chemical Trapping of Optical Cycling Centers

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

Understanding Hardness of Doped WB4.2

Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

Toward liquid cell quantum sensing: Ytterbium complexes with ultra-narrow absorption

30 results in Authors: Anastassia N Alexandrova