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Theoretical and Computational Chemistry

Working Paper

Multi-dimensional neural network interatomic potentials for CO on NaCl(100)

Shreya Sinha, Bruno Mladineo, Ivor Lončarić, Peter Saalfrank

Version 1 posted 28 August 2024

99

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Materials Chemistry

Working Paper

Chemical and Optoelectronic Control of Ti3C2Tx MXene Work Function Values via Covalently-Tethered Electron Withdrawing or Electron Donating Organic Monolayers

Julia Martin, Olivia Dube, Rebecca Ramthun, Kiana Montazeri, Mary Qin Hassig, Daniel Harris, Ken Ngo, Varun Natu, Lyubov Titova, Joshua Uzarski, Michel Barsoum, Ronald Grimm

Version 1 posted 08 August 2024

176

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Theoretical and Computational Chemistry

Working Paper

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Jin Soo Lim, Jonathan Vandermause, Matthijs A. van Spronsen, Albert Musaelian, Yu Xie, Lixin Sun, Christopher R. O’Connor, Tobias Egle, Nicola Molinari, Jacob Florian, Kaining Duanmu, Robert J. Madix, Philippe Sautet, Cynthia M. Friend, Boris Kozinsky

Version 4 posted 16 June 2020

1,758

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Nanoscience

Working Paper

Lipid Corona Formation from Nanoparticle Interactions with Bilayers and Membrane-Specific Biological Outcomes

Laura L. Olenick, Julianne M. Troiano, Ariane Vartanian, Eric S. Melby, Arielle C Mensch, Leili Zhang, Jiewei Hong, Tian Qiu, Jared Bozich, Samuel Lohse, Xi Zhang, Thomas R Kuech, Augusto Millevolte, Ian Gunsolus, Alicia C. McGeachy, Merve Dogangun, Tianzhe Li, Dehong Hu, Stephanie R. Walter, Aurash Mohaimani, Angela Schmoldt, Marco D. Torelli, Katherine R. Hurley, Joe Dalluge, Gene Chong, Z. Vivian Feng, Christy L. Haynes, Robert J. Hamers, Joel A. Pedersen, Qiang Cui, Rigoberto Hernandez, Rebecca Klaper, Galya Orr, Catherine J. Murphy, Franz Geiger

Version 1 posted 20 October 2017

1,239

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

334

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Physical Chemistry

Working Paper

Circuit Analysis of Ionizing Surface Potential Measurements of Electrolyte Solutions

Tehseen Adel, Juan Velez-Alvarez, Anne C. Co, Heather Allen

Version 1 posted 25 September 2020

303

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Theoretical and Computational Chemistry

Working Paper

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Qing Zhao, Heather Kulik

Version 1 posted 06 June 2019

536

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Materials Science

Working Paper

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version 2 posted 28 April 2021

490

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Nanoscience

Working Paper

A metastable brominated nanodiamond surface enables room temperature and catalysis-free amine chemistry

Cynthia Melendrez, Jorge Lopez-Rosas, Camron Stokes, Tsz Cheung, Sang-Jun Lee, Charles Titus, Jocelyn Valenzuela, Grace Jeanpierre, Halim Muhammad, Polo Tran, Perla Sandoval, Tyanna Supreme, Virginia Altoe, Jan Vavra, Helena Raabova, Vaclav Vanek, Sami Sainio, William Doriese, Galen O'Neil, Daniel Swetz, Joel Ullom, Kent Irwin, Dennis Nordlund, Petr Cigler, Abraham Wolcott

Version 1 posted 05 January 2022

327

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Physical Chemistry

Working Paper

Dynamic Wetting of Photo-Responsive Arylazopyrazole Monolayers is Controlled by the Molecular Kinetics of the Monolayer

Christian Honnigfort, Leon Topp, Natalia García Rey, Andreas Heuer, Björn Braunschweig

Version 2 posted 17 February 2022

391

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14 results in Surface Science in Keywords: Surface Science

Multi-dimensional neural network interatomic potentials for CO on NaCl(100)

Chemical and Optoelectronic Control of Ti3C2Tx MXene Work Function Values via Covalently-Tethered Electron Withdrawing or Electron Donating Organic Monolayers

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Lipid Corona Formation from Nanoparticle Interactions with Bilayers and Membrane-Specific Biological Outcomes

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Circuit Analysis of Ionizing Surface Potential Measurements of Electrolyte Solutions

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Phosphorene–Fullerene Nanostructures: A First-Principles Study

A metastable brominated nanodiamond surface enables room temperature and catalysis-free amine chemistry

Dynamic Wetting of Photo-Responsive Arylazopyrazole Monolayers is Controlled by the Molecular Kinetics of the Monolayer

14 results in Keywords: Surface Science