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Theoretical and Computational Chemistry

Working Paper

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David Mobley

Version 2 posted 13 August 2020

1,485

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Catalysis

Working Paper

Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

David M. Koshy, Md Delowar Hossain, Ryo MASUDA, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan C. Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas Jaramillo

Version 1 posted 25 April 2022

682

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Theoretical and Computational Chemistry

Working Paper

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Hannah M. Baumann, Eric Dybeck, Christopher Lee McClendon, Frank C. Pickard IV, Vytautas Gapsys, Laura Pérez-Benito, David F. Hahn, Gary Tresadern, Alan M. Mathiowetz, David L. Mobley

Version 1 posted 10 March 2023

943

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2

Citations

Catalysis

Working Paper

Using pH dependence to understand mechanisms in electrochemical CO reduction

Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan

Version 3 posted 03 December 2021

1,683

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1

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Earth, Space, and Environmental Chemistry

Working Paper

Burnt plastic (pyroplastic) from the M/V X-Press Pearl ship fire and plastic spill contain compounds that activate endocrine and metabolism-related human and fish transcription factors

Bryan James, Alexander Medvedev, Lyubov Medvedeva, Elena Martsen, Kristen Gorman, Benjamin Lin, Sergei Makarov, Lihini Aluwihare, Asha de Vos, Christopher Reddy, Mark Hahn

Version 1 posted 02 September 2024

116

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Polymer Science

Working Paper

Moldable plastics (polycaprolactone) can be acutely toxic to developing zebrafish and activate nuclear receptors in mammalian cells

Bryan James, Alexander Medvedev, Sergei Makarov, Robert Nelson, Christopher Reddy, Mark Hahn

Version 1 posted 12 April 2024

391

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Materials Science

Working Paper

Minimizing the environmental impacts of plastic through eco-design

Bryan James, Collin Ward, Mark Hahn, Steven Thorpe, Christopher Reddy

Version 1 posted 30 August 2023

252

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Catalysis

Working Paper

A high entropy oxide as high-activity electrocatalyst for water oxidation

Mohana V. Kante, Daniel Monteiro Cunha, Moritz L. Weber, Iris C. G. van den Bosch, Lisa Heymann, Emma van der Minne, Shu Ni, Lorenz J. Falling, Gertjan Koster, Felix Gunkel, Slavomír Nemšák, Horst Hahn, Leonardo Velasco, Christoph Baeumer

Version 1 posted 12 October 2022

607

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,487

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2

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Polymer Science

Working Paper

Unravelling a novel mechanism in polymer self-assemblies: An order-order transition based on molecular interactions between hydrophilic and hydrophobic polymer blocks

Lukas Hahn, Theresa Zorn, Josef Kehrein, Tobias Kielholz, Anna-Lena Ziegler, Stefan Forster, Benedikt Sochor, Ekaterina S. Lisitsyna, Nikita Durandin, Timo Laaksonen, Vladimir Aseyev, Christoph Sotriffer, Maike Windbergs, Ann-Christin Pöppler, Robert Luxenhofer

Version 2 posted 31 August 2021

876

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1

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Refine Search

13 results in Christopher Hahn in Authors: Christopher Hahn

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Using pH dependence to understand mechanisms in electrochemical CO reduction

Burnt plastic (pyroplastic) from the M/V X-Press Pearl ship fire and plastic spill contain compounds that activate endocrine and metabolism-related human and fish transcription factors

Moldable plastics (polycaprolactone) can be acutely toxic to developing zebrafish and activate nuclear receptors in mammalian cells

Minimizing the environmental impacts of plastic through eco-design

A high entropy oxide as high-activity electrocatalyst for water oxidation

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Unravelling a novel mechanism in polymer self-assemblies: An order-order transition based on molecular interactions between hydrophilic and hydrophobic polymer blocks

13 results in Authors: Christopher Hahn