Catalysis

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Catalysis

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

Andrea N. Bootsma, Steven Wheeler

5,817

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19 Citations

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Theoretical and Computational Chemistry

Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries

Hyunwook Jung, Lena Sauerland, Sina Stocker, Karsten Reuter, Johannes T. Margraf

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Catalysis

Rhodium-catalyzed Anti-Markovnikov Transfer Hydroiodination of Terminal Alkynes

Philip Boehm, Niklas Kehl, Bill Morandi

171

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Organic Chemistry

Functionalized Hybrid Cycloolefin Ligand as a New Solution to Ortho-Constraint in the Catellani-Type Reaction

Feng-Yuan Wang, Yu-Xiu Li, Lei Jiao

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Biological and Medicinal Chemistry

Protein Cargo Encapsulation by Virus-Like Particles: Strategies and Applications

Donna McNeale, Noor Dashti, Li Chen Cheah, Frank Sainsbury

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Organic Chemistry

Selective Enyne Ring-Closing Metathesis with Main Group Metal Catalysts

Yi Wang, Lian-Gang Zhuo, Chi Zhang, Zhi-Xiang Yu

169

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Catalysis

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys

Andrew Rosen, Sudarshan Vijay, Kristin Persson

114

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Physical Chemistry

Protein electric fields enable faster and longer-lasting covalent inhibition of beta-lactamases

Zhe Ji, Jacek Kozuch, Irimpan Mathews, Christian Diercks, Yasmin Shamsudin, Mirjam Schulz, Steven Boxer

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Catalysis

Discovery of a Simple Iron Catalyst Reveals the Intimate Steps of C–H Amination to Form C–N Bonds

Wowa Stroek, martin albrecht

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Biological and Medicinal Chemistry

A dual-metal catalyzed sequential cascade reaction in an engineered protein cage

Paul Ebensperger, Mariia Zmyslia, Philipp Lohner, Judith Braunreuther, Benedikt Deuringer, Anita Becherer, Regine Suess, Anna Fischer, Claudia Jessen-Trefzer

137

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Catalysis

Gold-Catalyzed Heck Reaction

Vivek W. Bhoyare, Chetan C. Chintawar, Nitin T. Patil

272

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Theoretical and Computational Chemistry

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

An Su, Chengwei Zhang, Yuanbin She, Yun-Fang Yang

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Catalysis

Reversible transition of an amorphous Cu-Al oxyfluoride into a highly active electrocatalyst for nitrate reduction to ammonia

Amandine Guiet, Alexandre Simonin, Hossein Bemana, Junnan Li, Kiran Kuruvinashetti, Romain Moury, Annie Hémon-Ribaud, Daniel Chartrand, Vincent Maisonneuve, Jérôme Lhoste, Dominic Rochefort, Nikolay Kornienko

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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

Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries

Rhodium-catalyzed Anti-Markovnikov Transfer Hydroiodination of Terminal Alkynes

Functionalized Hybrid Cycloolefin Ligand as a New Solution to Ortho-Constraint in the Catellani-Type Reaction

Protein Cargo Encapsulation by Virus-Like Particles: Strategies and Applications

Selective Enyne Ring-Closing Metathesis with Main Group Metal Catalysts

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys

Protein electric fields enable faster and longer-lasting covalent inhibition of beta-lactamases

Discovery of a Simple Iron Catalyst Reveals the Intimate Steps of C–H Amination to Form C–N Bonds

A dual-metal catalyzed sequential cascade reaction in an engineered protein cage

Gold-Catalyzed Heck Reaction

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

Reversible transition of an amorphous Cu-Al oxyfluoride into a highly active electrocatalyst for nitrate reduction to ammonia