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Materials Science

Working Paper

The Search for Molecular Corks Beyond Carbon Monoxide: A Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Pd/Cu(111) and Pt/Cu(111) Single Atom Alloys

Scott Simpson

Version 1 posted 10 February 2021

225

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Theoretical and Computational Chemistry

Working Paper

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 23 May 2024

105

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Catalysis

Working Paper

Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2

Michael Nolan, Marco Fronzi

Version 1 posted 26 March 2018

641

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Physical Chemistry

Working Paper

Reconsidering XPS Quantification of Substitution Levels of Monolayers on Unoxidized Silicon Surfaces

Minjia Hu, Erik Luber, Jillian Buriak

Version 1 posted 08 May 2020

756

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Polymer Science

Working Paper

Solvent-structured PEDOT:PSS surfaces: fabrication strategies and nanoscale properties

Matteo Sanviti, Lars Mester, Rainer Hillenbrand, Angel Alegria, Daniel E. Martinez-Tong

Version 1 posted 15 November 2021

442

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Catalysis

Working Paper

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 20 September 2021

188

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Earth, Space, and Environmental Chemistry

Working Paper

The molecular impact of life in an indoor environment

Alexander A. Aksenov, Rodolfo A. Salido, Alexey V. Melnik, Caitriona Brennan, Asker Brejnrod, Andrés Mauricio Caraballo-Rodríguez, Julia M. Gauglitz, Franck Lejzerowicz, Delphine K. Farmer, Marina E. Vance, Rob Knight, Pieter C. Dorrestein

Version 1 posted 20 December 2021

282

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Theoretical and Computational Chemistry

Working Paper

Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

Version 2 posted 22 February 2019

750

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Physical Chemistry

Working Paper

Structure of an ultrathin oxide film solved by machine learning enhanced global optimization

Lindsay Richard Merte, Malthe Kjær Bisbo, Igor Sokolović, Martin Setvín, Benjamin Hagman, Mikhail Shipilin, Michael Schmid, Ulrike Diebold, Edvin Lundgren, Bjørk Hammer

Version 1 posted 22 November 2021

381

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2

Citations

Catalysis

Working Paper

Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

Daniel Schwalbe-Koda, Nitish Govindarajan, Joel Varley

Version 2 posted 17 October 2024

577

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12 results in surfaces in Keywords: surfaces

The Search for Molecular Corks Beyond Carbon Monoxide: A Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Pd/Cu(111) and Pt/Cu(111) Single Atom Alloys

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2

Reconsidering XPS Quantification of Substitution Levels of Monolayers on Unoxidized Silicon Surfaces

Solvent-structured PEDOT:PSS surfaces: fabrication strategies and nanoscale properties

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

The molecular impact of life in an indoor environment

Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

Structure of an ultrathin oxide film solved by machine learning enhanced global optimization

Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

12 results in Keywords: surfaces