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Catalysis

Working Paper

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

Kang Sun, Zhipeng Wu, Ruitao Wu, Yifei Chen, Minhua Zhang, Lichang Wang

Version 1 posted 25 January 2023

138

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Inorganic Chemistry

Working Paper

Disproportionation and ligand lability in low oxidation state boryl-tin chemistry

Xiongfei Zheng, Agamemnon Crumpton, Andrey Protchenko, Andreas Heilmann, Mathias Ellwanger, Simon Aldridge

Version 1 posted 27 October 2022

320

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Inorganic Chemistry

Working Paper

Benchmarking the dynamic luminescent properties and UV stability of B18H22-based materials

Kierstyn Anderson, Ash Hua, John Plumley, Austin Ready, Arnold Rheingold, Thomas Peng, Peter Djurovic, Christopher Kerestes, Neil Snyder, Andrew Andrews, Justin Caram, Alexander Spokoyny

Version 1 posted 29 March 2022

235

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Theoretical and Computational Chemistry

Working Paper

Error quantification of phase transition quantities from cluster weighting calculations

Jan Blasius, Paul Zaby, Jürgen Dölz, Barbara Kirchner

Version 1 posted 08 April 2022

161

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Inorganic Chemistry

Working Paper

Preliminary crystal structure for tris(triethylmethylmmonium) tetra(µ2-chlorido)pentachloridotricupraate(II)

Subhash Akkina, Marcus Bond

Version 1 posted 13 September 2022

70

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1

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Biological and Medicinal Chemistry

Working Paper

Towards Copper(I) Clusters for Photo-Induced Oxidation of Biological Thiols in Living Cells

Lisa Gourdon-Grünewaldt, Olivier Blacque, Gilles Gasser, Kevin Cariou

Version 1 posted 05 July 2023

154

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Inorganic Chemistry

Working Paper

An [FeIII8] molecular oxyhydroxide

Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack

Version 1 posted 04 May 2022

132

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Theoretical and Computational Chemistry

Working Paper

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

Yasuharu Okamoto

Version 1 posted 19 March 2019

576

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Inorganic Chemistry

Working Paper

Oxidation state variation in bis-calix[4]arene supported decametallic Mn clusters

Euan Brechin, Scott Dalgarno, Lucinda Wilson, Marco Coletta, Gopalan Rajaraman, Reshma Jose

Version 1 posted 11 October 2021

160

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Theoretical and Computational Chemistry

Working Paper

Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis

Yichi ZHANG, Fu Kit Sheong, Zhenyang Lin

Version 1 posted 27 March 2024

49

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Refine Search

18 results in Cluster in Keywords: Cluster

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

Disproportionation and ligand lability in low oxidation state boryl-tin chemistry

Benchmarking the dynamic luminescent properties and UV stability of B18H22-based materials

Error quantification of phase transition quantities from cluster weighting calculations

Preliminary crystal structure for tris(triethylmethylmmonium) tetra(µ2-chlorido)pentachloridotricupraate(II)

Towards Copper(I) Clusters for Photo-Induced Oxidation of Biological Thiols in Living Cells

An [FeIII8] molecular oxyhydroxide

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

Oxidation state variation in bis-calix[4]arene supported decametallic Mn clusters

Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis

18 results in Keywords: Cluster