Max-Planck-Institut für Kohlenforschung

High-Resolution X-ray Absorption Spectroscopy of Soluble Methane Monooxygenase: Room Temperature and Cryogenic Insights into Active Site Electronic Structure Modulation

Abstract Room temperature HERFD XAS (High Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy) data collected on the stable Fe(III)Fe(III) (ox) and Fe(II)Fe(II) (red) states of the soluble methane monooxygenase hydroxylase (sMMOH) from Methylosinus trichosporium...

Coordination-Controlled Stability of Pd Single-Atom Catalysts under Electrochemical Conditions

Abstract Single-atom catalysts (SACs) maximize atom utilization and site-specificity for diverse chemical and electrochemical transformations. While activity and selectivity have been optimized through advanced synthetic methods, the electrochemical stability of SACs remains insu...

Increasing the (Re)Activity of MgO for Carbon Capture under Continuous Ball Milling

Abstract Carbon capture and storage from point emission sources is a crucial technology able to mitigate the progress of climate change by slowing down the emission of greenhouse gases. Current technologies, such as amine scrubbing and calcium looping, face challenges including h...

Access to Unsupported Iminobismuthane and Tetraazabismole Species Enabled by a Rigid and Bulky Organobismuthinidene

ABSTRACT Herein, we report the reactivity of a monocoordinate bismuthinidene ( 1 ) with various organic azides. The reaction of 1 with p ‐toluenesulfonyl azide resulted in the formation of an unprecedented, unsupported iminobismuthane ( 2 ), which features the shortest reported B...

Fully internally contracted multi-reference configuration interaction methods as efficient tools for the calculation of exchange couplings in organic biradicals

The accurate computation of magnetic exchange interactions in organic biradicals often requires computationally demanding multi-reference configuration interaction (MRCI) methods. However, the large configuration spaces associated with uncontracted approaches limit their applicat...

Intramolecular Nickel‐Catalyzed Reductive Coupling: Enantioselective Synthesis of Tetrahydroisoquinolines and Related Heterocycles

ABSTRACT The P ‐chiral phosphine AntPhos was found to be the ligand of choice for nickel‐catalyzed intramolecular reductive coupling reactions of 5‐amino substituted 2,4‐dienoates bearing a tethered aldehyde. This approach to heterocyclic compounds has little precedent in the lit...

Intramolecular Nickel‐Catalyzed Reductive Coupling: Enantioselective Synthesis of Tetrahydroisoquinolines and Related Heterocycles

ABSTRACT The P ‐chiral phosphine AntPhos was found to be the ligand of choice for nickel‐catalyzed intramolecular reductive coupling reactions of 5‐amino substituted 2,4‐dienoates bearing a tethered aldehyde. This approach to heterocyclic compounds has little precedent in the lit...

The Catalytic AsymmetricAlkylation of Olefins withAlcohol Derivatives

Abstract Both olefins and arenes are abundant and versatile feedstock chemicals. Although the electrophilic alkylation of arenes constitutes an advanced technology, the corresponding alkylation of olefins is rather undeveloped. Here, we report an asymmetric catalytic benzylation...

Building a Physics-Aware AI Ecosystem for Solid-State Hydrogen Storage Materials

Abstract Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has acce...

IdentifyingQuantum Tunneling at Ambient Temperaturethrough Rate–Driving Force Responsiveness

Abstract Quantum mechanical tunneling can strongly influence chemical reactivity, yet its experimental identification remains limited. Here we derive a new diagnostic principle: tunneling leaves a distinct signature in the rate-driving force relationship. We show that tunneling r...

Modulating Local Coordination in Single‐Atom Catalysts: From Fundamental Concepts to Emerging Breakthroughs in Electrocatalysis

ABSTRACT Single‐atom catalysts (SACs) have attracted significant interest due to their maximized atom efficiency, structural precision, and unique catalytic properties. While the central metal atom in SACs serves as the primary active site, its catalytic behavior is strongly infl...

Modulating Local Coordination in Single‐Atom Catalysts: From Fundamental Concepts to Emerging Breakthroughs in Electrocatalysis

ABSTRACT Single‐atom catalysts (SACs) have attracted significant interest due to their maximized atom efficiency, structural precision, and unique catalytic properties. While the central metal atom in SACs serves as the primary active site, its catalytic behavior is strongly infl...