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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

356

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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

600

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Theoretical and Computational Chemistry

Working Paper

Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

Yumiao Ma

Version 2 posted 20 November 2020

601

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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

597

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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

652

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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

337

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Materials Chemistry

Working Paper

Machine Learning, Divergent Syntheses, and X-ray Analyses of Dithienobenzothiazole-based Semiconductors Controlled by S•••N and S•••S Interactions

Takuya Ogaki, Yasunori Matsui, Haruki Okamoto, Naoyuki Nishida, Hiroyasu Sato, Toshio Asada, Hiroyoshi Naito, Hiroshi Ikeda

Version 2 posted 18 March 2024

310

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Organic Chemistry

Working Paper

Regioselective anti-Silyllithiation of Propargylic Alcohols

Somnath N. Karad, Hayate Saito, Jun Shimokawa, Hideki Yorimitsu

Version 5 posted 28 July 2022

1,268

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1

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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

264

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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

399

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16 results in DFT Calculation in Keywords: DFT Calculation

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

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

Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

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

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

Machine Learning, Divergent Syntheses, and X-ray Analyses of Dithienobenzothiazole-based Semiconductors Controlled by S•••N and S•••S Interactions

Regioselective anti-Silyllithiation of Propargylic Alcohols

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

Anion-π Catalysis Enabled by the Mechanical Bond

16 results in Keywords: DFT Calculation