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Quantifying the Characteristic Turnover Frequency of an Individual Redox Enzyme via Real-Time Electrical Transduction of Catalytic Events in a Label-Free Single-Protein Junction

Abstract. Understanding redox enzymatic reactions remains a fundamental challenge in biochemistry, as these processes involve intricate dynamics that are i

pubs.acs.org

Nonuniform Distance Decay of Conductance in a Series of Multiheme Cytochrome Bioelectronic Junctions

Abstract. Multiheme cytochromes have emerged as a promising new class of bioelectronic materials for potential use in soft and biocompatible electronics. T

pubs.acs.org

Tuning of Thermopower in Molecular Junctions by Molecularly Controlled Sculpting of the Density of States in Their Leads

Molecular junctions are promising for (low power) thermoelectric applications, providing their transmission landscape can be made sufficiently nonlinear at the Fermi level to efficiently break their e...

pubs.acs.org

AI-Driven Two-Dimensional Molecular Electronics Spectroscopy for Chiral Discrimination of Natural Products

For centuries, natural products (NPs) have captivated attention with their rich stereochemical diversity and potent biological activities, serving as a cornerstone in drug discovery, particularly for ...

pubs.acs.org

Electric‐Field Effects on Structure and Conductance in a Cytochrome b₅₆₂ Junction

Proteins can act as tiny electrical components, but their response to voltage depends on both structure and surroundings. Using multiscale simulations, we show how an applied field polarizes a cytoch....

onlinelibrary.wiley.com

Fundamentals, Measurement and Regulation of the Conductance of Single Molecule Junctions

This review highlights of key features in single-molecule conductance including experimental platform, structure-property relationship in molecular electronics, data analysis methods, theory and simu...

onlinelibrary.wiley.com

Insights to Orientation Dependence of Molecular Conduction Modeled by High‐Level Quantum Embedding

Quantum-embedded transport calculations show that conductance histograms sensitively reflect molecular orientation and contact effects in single-molecule junctions. Advanced embedding schemes improve...

onlinelibrary.wiley.com

Enhanced electronic coupling in tetraaryl molecular junctions with osmium(IV) centers

Structural motifs based on tetraphenylmethane are widely used in molecular electronic circuits, self-assembled monolayers, and porous frameworks, but their performance in conductive systems is often l...

pubs.rsc.org

Large Magnetoresistance in a Si-Based Double-Tunnel Junction with Purely Organic Radical Molecules

Organic radicals have shown promise for tunable and low-cost spintronic devices. However, integrating the radicals with a Si metal–oxide–semiconductor (MOS) structure remains a challenge. Here, we inc...

pubs.acs.org

Effects of inserted methylene groups on structure and flexibility of molecule junction system

Effects of inserted methylene groups on structure and flexibility of molecule junction system, Furushima, Miku, Tahara, Tomoki, Uemoto, Mitsuharu, Majima, Yutaka, Ono, Tomoya

iopscience.iop.org

Conformational Gating of Single-Molecule Conductance in Crown Ether Junctions by Li⁺ Coordination - Chemical Communications (RSC Publishing) DOI:10.1039/D6CC02238C

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Designing effective single-molecule electromagnets with radially π-conjugated carbon structures - Nature Communications

Single-molecule electromagnets are currently limited to generating weak magnetic fields in µT range. Shi et al. demonstrate in theory that radially π-conjugated carbon structures can sustain amplified...

nature.com

Antiaromaticity‐Driven Enhancement of Single‐Molecule Electrical Conductance by s‐Indacene Molecular Bridges

Within the same molecular length scale, antiaromatic s-indacene exhibits a marked increase in conductance compared to its aromatic benzodithiophene counterpart. Notably, the inherently small HOMO–LUM...

onlinelibrary.wiley.com

Exploring Nanoscale Thermal Transport with Microcalorimetric Tools

Nanoscale heat transport plays an important role in energy conversion and thermal management. Therefore, understanding how nanoscale heat transport can be tuned is critical for developing novel technologies, including cooling strategies for microelectronics and nanostructured materials and devices for high-efficiency energy conversion. To probe nanoscale thermal transport phenomena, many calorimetric tools and approaches have been developed. Specifically, suspended microcalorimeters featuring picowatt resolution have been extensively employed for measuring thermal transport in low-dimensional materials, radiative heat transfer in nanoscale gaps, and between subwavelength structures. Further, scanning calorimetric probes, combined with atomic force microscopy and scanning tunneling microscopy, have been utilized for probing atomic-scale thermal transport and near-field thermal radiation. Here, we discuss these advances in calorimetric tools and their use for studying nanoscale thermal transport. We conclude by discussing open experimental challenges and highlighting the importance of future developments in subpicowatt resolution calorimetric tools for accessing unexplored nanoscale thermal transport phenomena.

pubs.acs.org

Revealing Distinct σ–σ Stacked Supramolecular Configurations Through Electrode Interface Engineering

This chapter investigates the electronic properties of σ–σ stacked supramolecular junctions using Au–Ge alloy electrodes in scanning tunneling microscope break-junction (STM-BJ) measurements. It demo...

onlinelibrary.wiley.com

Charge transport through linear carbon atomic chains - Nature Chemistry

Extreme reactivity has long hindered the study of linear atomic carbon chains (carbyne). Now it has been shown that transmetallation of suitable precursors overcomes stability issues, delivering 1D Au...

nature.com

Captodative Radicals Enable the Coexistence of Monomer and Dimer Single-Molecule Junctions with 100-Fold Difference in Conductance

Atomic-scale manipulation of chemical bond cleavage and formation offers significant advantages of extending the reaction controllability to the single-molecule regime and enabling the elucidation of ...

pubs.acs.org

Real-time electrical monitoring of enzymatic catalytic dynamics at the single-molecule level - Nature Communications

Monitoring structural changes in enzymes is essential for elucidating the mechanisms and dynamics of enzymatic catalysis, however, the transient conformational fluctuations involved in catalytic proce...

nature.com

A Computationally Efficient and Accurate Method for Predicting Conductance of Single-Molecule Junctions

Despite significant progress in the field of molecular electronics over the last two decades, the quantitative prediction of metal-molecule-metal junction conductance remains a challenge. The standard computational framework combines density functional theory (DFT) with nonequilibrium Green’s functions (NEGF) using low-rung exchange-correlation functionals such as PBE, which overestimate the conductances. More advanced correction methods exist but require complex workflows and high computational cost, limiting their accessibility. Here, we introduce a physically motivated approach that approximates results obtained with high-rung functionals. Our method fits the PBE-calculated transmission to a Breit-Wigner form and subsequently refines the fit parameters using molecular orbital energies and metal densities of states computed for the isolated subsystems with high-rung functionals. This approach is applicable to a broad range of molecular junctions yielding conductance values in quantitative agreement with experiments. Our approach is simple, low-cost, and accurate, making it well-suited for routine and large-scale prediction of single-molecule junction conductance.

pubs.acs.org

Unraveling Multi-Anchoring Molecular Junctions via Chemical Surgery

The presence of unintended anchoring sites in functional molecular wires introduces significant complexity into single-molecule conductance measurements, leading to multimodal signals that are challen...

pubs.acs.org

Oriented Electric Field-Driven Cis-Azobenzene Selective Diborylation Reaction at the Single-Molecule Level

The development of catalysts with a built-in electric field to catalyze and control complex chemical reactions under mild conditions with exceptional stereo and regioselectivity remains a key objectiv...

pubs.acs.org

Thermal transport through molecular monolayers in plasmonic nanogaps - Nature Communications

Thermal conduction of single molecule layers has been extremely difficult to measure. Here, the authors use a transient optical technique on precision-assembled nanostructures to characterise differen...

nature.com

Memristive Switches in Rigid Conjugated Single-Molecule Junctions

Voltage-driven memristive switching has been reported in molecular junctions, yet its microscopic origin often remains elusive. Here, we study three rigid OPE-like derivatives that lack an obvious int...

pubs.acs.org

The narrowest armchair-edged graphene nanoribbon single molecule junctions

Graphene nanoribbons (GNRs) with atomically precise edge structures have attracted considerable attention owing to their exceptional electronic and ma…

sciencedirect.com

Thermoelectric enhancement by intramolecular rotation in tetraphenylporphyrin-based molecular junctions

Mechanical control of intramolecular rotation offers an effective means to modulate charge and thermoelectric (TE) transport at the molecular scale. In this work, first principles calculations combine...

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pubs.acs.org

Tuning phonon transmission via single-atom substituents - Nature Materials

Atomic-level changes to molecular junctions are found to tune the thermal conductance of the junctions by a factor of two. These observations, performed using high-resolution calorimetric scanning tun...

nature.com