Related publications (75)

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...
Amer Chemical Soc2024

Streamlined Alkylation via Nickel-Hydride-Catalyzed Hydrocarbonation of Alkenes

Xile Hu, Chao Fan, Srikrishna Bera, Zhikun Zhang

Compounds rich in sp(3)-hybridized carbons are desirable in drug discovery. Nickel-catalyzed hydrocarbonation of alkenes is a potentially efficient method to synthesize these compounds. By using abundant, readily available, and stable alkenes as pro-nucleo ...
AMER CHEMICAL SOC2022

Mapping Spatial Distribution of Pores in an Additively Manufactured Gold Alloy Using Neutron Microtomography

Roland Logé, Jamasp Jhabvala, Markus Strobl, Hossein Ghasemi Tabasi, Michaël Meyer

A crucial criterion for the quality of the additively manufactured parts is the porosity content for achieving an acceptable final relative density. In addition, for jewelry applications, visible pores are unacceptable at or in the vicinity of the surface. ...
2021

Asymmetric (CpRh)-Rh-x(III)-Catalyzed Acrylic Acid C-H Functionalization with Allenes Provides Chiral gamma-Lactones

Nicolai Cramer, Shouguo Wang

A chiral cyclopentadienyl (Cp-x) ligand featuring the semi-saturated H8-binaphthyl backbone as the chiral element was developed. Its application potential was demonstrated by (CpRhIII)-Rh-x-catalyzed C-H bond functionalization of acryl acids and allenes, e ...
AMER CHEMICAL SOC2020

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