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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

416

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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

211

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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

201

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1

Citations

Catalysis

Working Paper

Pt:Ge ratio as a lever of activity and selectivity control of supported PtGe clusters in thermal dehydrogenation

Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, Elisa Jimenez-Izal

Version 1 posted 26 October 2022

155

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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

539

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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

704

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1

Citations

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

293

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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

302

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Chemical Education

Working Paper

A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry

Barry (Yangtao) Li, Tim Duong, Daniel Neuhauser, Anastassia N. Alexandrova, Justin R. Caram

Version 2 posted 03 July 2024

141

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Catalysis

Working Paper

Corrosion and Enhanced Hydrogen Evolution in Electrochemical Reduction of Ammonium Carbamate on Transition Metal Surfaces

Jounghwan Choi, Shawn Chiu, Avishek Banerjee, Robert L. Sacci, Gabriel M. Veith, Chantal Stieber, Christopher Hahn, Anastassia N. Alexandrova, Carlos G. Morales-Guio

Version 2 posted 05 June 2024

593

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Refine Search

29 results in Anastassia N Alexandrova in Authors: Anastassia N Alexandrova

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

Understanding Hardness of Doped WB4.2

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

Pt:Ge ratio as a lever of activity and selectivity control of supported PtGe clusters in thermal dehydrogenation

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

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

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

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

A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry

Corrosion and Enhanced Hydrogen Evolution in Electrochemical Reduction of Ammonium Carbamate on Transition Metal Surfaces

29 results in Authors: Anastassia N Alexandrova