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

Andrea N. Bootsma, Steven Wheeler

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Catalysis

CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions

Iván Zelocualtecatl Montiel, Abhijit Dutta, Kiran Kiran, Alain Rieder, Anna Iarchuk, Soma Vesztergom, Marta Mirolo, Isaac Martens, Jakub Drnec, Peter Broekmann

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Catalysis

Inverse Potential Scaling in Co-Electrocatalytic Activity for CO2 Reduction Through Redox Mediator Tuning and Catalyst Design

Amelia Reid, Juan Moreno, Shelby Hooe, Kira Baugh, Isobel Thomas, Diane Dickie, Charles Machan

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Catalysis

Hydrolyze Cellulose from Banana Stem Midrib to Glucose Assisted by HY-Zeolite Catalyst and Ultrasonic

Sumari Sumari, Aman Santoso, Muhammad Roy Asrori, Yana Fajar Prakasa, Dinar Rachmadika Baharintasari

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Catalysis

Gradient bundle analysis of ketosteroid isomerase

Timothy Wilson, Amanda Morgenstern, Anastassia Alexandrova, Mark Eberhart

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Catalysis

Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

Natalie H. Chan, Christian Gomez, Vyshnavi Vennelakanti, Qian Du, Heather J. Kulik, Jared C. Lewis

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Organic Chemistry

Iron-mediated peptide formation in water and liquid sulfur dioxide under early Earth conditions

Constanze Sydow, Fabian Sauer, Alexander F. Siegle, Oliver Trapp

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Inorganic Chemistry

Generation and Aerobic Oxidative Catalysis of a Cu(II) Superoxo Complex Supported by a Redox-Active Ligand

Maia Czaikowski, Andrew McNeece, Jan-Niklas Boyn, Kate Jesse, Sophie Anferov, Alexander Filatov, David Mazziotti, John Anderson

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Catalysis

Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Z-Stereoselective (Asymmetric) Olefin Metathesis

Jennifer MORVAN, François VERMERSCH, Jan LORKOWSKI, Jakub TALCIK, Thomas VIVES, Thierry ROISNEL, Christophe CREVISY, Nicolas VANTHUYNE, Guy BERTRAND, Rodolphe JAZZAR, Marc MAUDUIT

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Catalysis

Suppressing the excitonic effect in covalent organic frameworks for metal-free hydrogen generation

Improving the Photocatalytic activity for Hydrogen Evolution of LaBaInO4 via Topochemical Fluorination to LaBaInO3F2

Shama Perween, Kerstin Wissel, Zsolt Dallos, Morten Weiss, Sami Vasala, Sabine Strobel, Peter Schuetzenduebe, Ute Kolb, Roland Marschall, Pieter Glatzel

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Catalysis

Light empowers contra-thermodynamic stereochemical editing

Peng-Zi Wang, Wen-Jing Xiao, Jia-Rong Chen

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Theoretical and Computational Chemistry

High-field NMR, reactivity, and DFT modeling reveal the gamma-Al2O3 surface hydroxyl network.

Nicolas Merle, Tarnuma Tabassum, Susannah Scott, Alessandro Motta, Kai Szeto, Mostafa Taoufik, Régis Gauvin, Laurent Delevoye

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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

CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions

Inverse Potential Scaling in Co-Electrocatalytic Activity for CO2 Reduction Through Redox Mediator Tuning and Catalyst Design

Hydrolyze Cellulose from Banana Stem Midrib to Glucose Assisted by HY-Zeolite Catalyst and Ultrasonic

Gradient bundle analysis of ketosteroid isomerase

Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

Iron-mediated peptide formation in water and liquid sulfur dioxide under early Earth conditions

Generation and Aerobic Oxidative Catalysis of a Cu(II) Superoxo Complex Supported by a Redox-Active Ligand

Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Z-Stereoselective (Asymmetric) Olefin Metathesis

Suppressing the excitonic effect in covalent organic frameworks for metal-free hydrogen generation

Improving the Photocatalytic activity for Hydrogen Evolution of LaBaInO4 via Topochemical Fluorination to LaBaInO3F2

Light empowers contra-thermodynamic stereochemical editing

High-field NMR, reactivity, and DFT modeling reveal the gamma-Al2O3 surface hydroxyl network.