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Catalysis

Working Paper

Selective Activation of Methane C-H Bond in the Presence of Methanol

Yongjie Xi, Andreas Heyden

Version 1 posted 10 December 2019

657

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Earth, Space, and Environmental Chemistry

Working Paper

Base-Catalyzed Dehydrogenative Coupling of Formate Anions to Oxalates: Effect of Alkali Metal Cations

Atsushi Tahara, Aska Mori, Jun-ichiro Hayashi, Shinji Kudo

Version 1 posted 12 May 2022

365

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Catalysis

Working Paper

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

zhijian Liu, jihao Wei, guikai zhang, dewang zhang, jing zhang, weijie yang, chonghchong Wu, Gates Ian D.

Version 1 posted 07 June 2022

305

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Materials Science

Working Paper

Efficient defect-driven cation exchange beyond the nanoscale semiconductors toward antibacterial functionalization

Svetlana Polivtseva, Olga Volobujeva, Ivan Kuznietsov, Reelika Kaupmees, Mati Danilson, Jüri Krustok, Palanivel Molaiyan, Tao Hu, Ulla Lassi, Mihhail Klopov, Heleen van Gog, Marijn A. van Huis, Harleen Kaur, Angela Ivask, Merilin Rosenberg, Nicholas Gathergood, Chaoying Ni, Maarja Grossberg-Kuusk

Version 1 posted 30 January 2024

224

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Theoretical and Computational Chemistry

Working Paper

Secondary Coordination Effects of Adjacent Metal Center in Metal-Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis

Ke Ye, Yulan Han, Min Hu, P Hu, Mårten Ahlquist, Guozhen Zhang

Version 2 posted 06 January 2025

360

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Physical Chemistry

Working Paper

Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

Hengyue Xu

Version 2 posted 13 September 2021

646

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Catalysis

Working Paper

Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature

Raghu Nath Dhital, keigo nomura, Yoshinori Sato, Setsiri Haesuwannakij, Masahiro Ehara, Hidehiro Sakurai

Version 2 posted 16 December 2019

615

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Biological and Medicinal Chemistry

Working Paper

Learning Structure Activity Relationship (SAR) of the Wittig Reaction from Genetically-Encoded Substrates

Kejia Yan, Vivian Triana, Sunil Vasu Kalmady, Kwami Aku-Dominguez, Sharyar Memon, Alex Brown, Russell Greiner, Ratmir Derda

Version 1 posted 19 May 2021

368

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Theoretical and Computational Chemistry

Working Paper

Systematic search for thermal decomposition pathways of formic acid on anatase TiO2 (101) surface

Hitoshi Nabata, Satoshi Maeda

Version 1 posted 28 February 2023

354

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Catalysis

Working Paper

Anion-π Catalysis Enabled by the Mechanical Bond

John Maynard, Bartomeu Galmés, Athanasios Stergiou, Mark Symes, Antonio Frontera, Steve Goldup

Version 1 posted 23 November 2021

410

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Refine Search

17 results in DFT Calculation in Keywords: DFT Calculation

Selective Activation of Methane C-H Bond in the Presence of Methanol

Base-Catalyzed Dehydrogenative Coupling of Formate Anions to Oxalates: Effect of Alkali Metal Cations

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

Efficient defect-driven cation exchange beyond the nanoscale semiconductors toward antibacterial functionalization

Secondary Coordination Effects of Adjacent Metal Center in Metal-Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis

Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature

Learning Structure Activity Relationship (SAR) of the Wittig Reaction from Genetically-Encoded Substrates

Systematic search for thermal decomposition pathways of formic acid on anatase TiO2 (101) surface

Anion-π Catalysis Enabled by the Mechanical Bond

17 results in Keywords: DFT Calculation