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Theoretical and Computational Chemistry

Working Paper

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

Martin Hangaard Hansen, Jens K. Nørskov, Thomas Bligaard

Version 2 posted 20 March 2019

1,333

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Materials Science

Working Paper

Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes

Mingguang Chen, Wangxiang Li, Anshuman Kumar, Guanghui Li, Mikhail Itkis, Bryan Wong, elena bekyarova

Version 1 posted 29 April 2019

506

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Inorganic Chemistry

Working Paper

Bond-Length Distributions for Ions Bonded to Oxygen: Results for the Transition Metals and Quantification of the Factors Underlying Bond-Length Variation in Inorganic Solids

Olivier Charles Gagné, Frank Christopher Hawthorne

Version 2 posted 20 February 2020

660

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1

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Materials Science

Working Paper

Mechanochemistry Enables Targeted Synthesis of Mixed-Metal Microporous Metal-Organic Frameworks Using Pre-Assembled Precursors

Ghada Ayoub, Bahar Karadeniz, Ashlee J. Howarth, Omar Farha, Ivica Đilović, Luzia S. Germann, Robert E. Dinnebier, Krunoslav Užarević, Tomislav Friscic

Version 1 posted 07 February 2019

978

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Theoretical and Computational Chemistry

Working Paper

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Diptarka Hait, Norman Tubman, Daniel Levine, K. Birgitta Whaley, Martin Head-Gordon

Version 2 posted 22 August 2019

1,438

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Physical Chemistry

Working Paper

Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortes-Arriagada

Version 1 posted 23 July 2020

254

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Organometallic Chemistry

Working Paper

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

Xianghai Sheng, Lee Thompson, Hrant Hratchian

Version 4 posted 27 November 2019

807

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Theoretical and Computational Chemistry

Working Paper

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Conor Rankine, Thomas Penfold

Version 1 posted 03 February 2022

402

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Catalysis

Working Paper

A Foundational Model for Reaction Networks on Metal Surfaces

Santiago Morandi, Oliver Loveday, Tim Renningholtz, Sergio Pablo-García, Rodrigo A. Vargas-Hernández, Ranga Rohit Seemakurthi, Pol Sanz Berman, Rodrigo García-Muelas, Alán Aspuru-Guzik, Núria López

Version 1 posted 01 July 2024

1,264

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Inorganic Chemistry

Working Paper

Unravelling the Highest Magnetic Anisotropy Among All the nd-Shells in [WCp2]0 Metallocene

Sakshi Nain, Aritra Mukhopadhyaya, Md. Ehesan Ali

Version 1 posted 11 August 2023

223

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1

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Refine Search

22 results in Transition metals in Keywords: Transition metals

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes

Bond-Length Distributions for Ions Bonded to Oxygen: Results for the Transition Metals and Quantification of the Factors Underlying Bond-Length Variation in Inorganic Solids

Mechanochemistry Enables Targeted Synthesis of Mixed-Metal Microporous Metal-Organic Frameworks Using Pre-Assembled Precursors

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

A Foundational Model for Reaction Networks on Metal Surfaces

Unravelling the Highest Magnetic Anisotropy Among All the nd-Shells in [WCp2]0 Metallocene

22 results in Keywords: Transition metals