Catalysis

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Catalysis

Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

Andrea N. Bootsma, Steven Wheeler

5,732

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19 Citations

Latest Content

Catalysis

Room Temperature design of Ce(IV)-MOFs: from photocatalytic HER and OER to overall water splitting under simulated sunlight irradiation

Shan Dai, Eva Montero-Lanzuela, Antoine Tissot, Hermenegildo Garcia Baldovi, Hermenegildo García, Sergio Navalón, Christian Serre

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Organic Chemistry

Photoinduced Halogen-Atom Transfer (XAT) by N-heterocyclic carbene boryl radicals for C(sp3)−C(sp3) bond formation

Ting Wan, Luca Capaldo, Davide Ravelli, Walter Vitullo, Felix de Zwart, Bas de Bruin, Timothy Noel

465

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Inorganic Chemistry

Theoretical Study on the Mechanism of Hydrogen Evolution Reaction Catalyzed by Platinum Subnanoclusters

Keita Kuge, Kosei Yamauchi, Ken Sakai

135

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Catalysis

Interfacial connections between organic perovskite/n+ silicon/catalyst that allow integration of solar cell and catalyst for hydrogen evolution from water

Hengfei Gu, Fei Zhang, Shinjae Hwang, Anders B. Laursen, Xin Liu, So Yeon Park, Mengjin Yang, Rosemary C. Bramante, Hussein Hijazi, Leila Kasaei, Leonard C. Feldman, Yao-Wen Yeh, Philip E. Batson, Bryon W. Larson, Mengjun Li, Yifei Li, Kai Zhu, Eric Garfunkel, G. Charles Dismukes

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Catalysis

Photo-Chlorination of Linear Alkanes with 2-Position Selectivity Using a Metal-Organic Layer Catalyst

Huihui Hu, Yuming Su, Xiaoqi Cui, Boxuan Zhao, Jiawei Chen, Suyang Chen, Manting Chen, Haohua Huo, Cheng Wang

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Catalysis

Directed Evolution of a Fe(II)- and α-Ketoglutarate-Dependent Dioxygenase for Site-Selective Azidation of Unactivated Aliphatic C-H Bonds

Christian A. Gomez, Dibyendu Mondal, Qian Du, Natalie Chan, Jared C. Lewis

179

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Catalysis

Catalyst Assisted Selective Vinylation and Methylallylation of Quaternary Carbon Centre by using tert-Butyl Acetate

Nirmala Mohanta, Akanksha M. Pandey, Shankhajit Mondal, Gnanaprakasam Boopathy

128

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Catalysis

A Mesoionic Carbene-Pyridine Bidentate Ligand Improves Stability in Electrocatalytic CO2 Reduction by a Molecular Manganese Catalyst

Thorsten Scherpf, Cody Carr, Laurie Donnelley, Zachary Dubrawski, Warren Piers, Benjamin Gelfand

201

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Catalysis

2-propanol decomposition at the Co3O4 (001)/H2O Interface: Influence of Temperature, Surface Composition and Electrochemical Environment

Amir H. Omranpoor, Tim Kox, Eckhard Spohr, Stephane Kenmoe

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Theoretical and Computational Chemistry

Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

Julen Munarriz, Zisheng Zhang, Philippe Sautet, Anastassia N. Alexandrova

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Catalysis

Three-center-four-electron halogen bond enables non-metallic complex catalysis for Mukaiyama–Mannich-type reaction

Shunya OISHI, Takeshi FUJINAMI, Yu MASUI, Toshiyasu SUZUKI, Masayuki KATO, Naoya OHTSUKA, Norie MOMIYAMA

497

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Theoretical and Computational Chemistry

β-NiOOH is An Active Electrocatalyst for the Ammonia Oxidation Reaction Predicted by Density Functional Theory

Rachelle M. Choueiri, Leanne D. Chen

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Catalysis

Most Read

Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

Most Cited

Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

Latest Content

Room Temperature design of Ce(IV)-MOFs: from photocatalytic HER and OER to overall water splitting under simulated sunlight irradiation

Photoinduced Halogen-Atom Transfer (XAT) by N-heterocyclic carbene boryl radicals for C(sp3)−C(sp3) bond formation

Theoretical Study on the Mechanism of Hydrogen Evolution Reaction Catalyzed by Platinum Subnanoclusters

Interfacial connections between organic perovskite/n+ silicon/catalyst that allow integration of solar cell and catalyst for hydrogen evolution from water

Photo-Chlorination of Linear Alkanes with 2-Position Selectivity Using a Metal-Organic Layer Catalyst

Directed Evolution of a Fe(II)- and α-Ketoglutarate-Dependent Dioxygenase for Site-Selective Azidation of Unactivated Aliphatic C-H Bonds

Catalyst Assisted Selective Vinylation and Methylallylation of Quaternary Carbon Centre by using tert-Butyl Acetate

A Mesoionic Carbene-Pyridine Bidentate Ligand Improves Stability in Electrocatalytic CO2 Reduction by a Molecular Manganese Catalyst

2-propanol decomposition at the Co3O4 (001)/H2O Interface: Influence of Temperature, Surface Composition and Electrochemical Environment

Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

Three-center-four-electron halogen bond enables non-metallic complex catalysis for Mukaiyama–Mannich-type reaction

β-NiOOH is An Active Electrocatalyst for the Ammonia Oxidation Reaction Predicted by Density Functional Theory