By combining extensive transport data with the off-resonant single-level model and z-score statistics, we demonstrate that the odd–even alternation is platform-independent, of dual interface–bulk ori....

Abstract. Gold–sulfur interfaces underpin surface chemistry, molecular sensing and nanoelectronics, yet the atomic-scale factors governing whether thiols b

Context A systematic computational investigation was conducted to evaluate the efficacy of sulfur- and nitrogen-based linking agents in facilitating charge transport between a gold electrode and 2,5-b...

We demonstrate a method to impart rheostatic behavior by extending the core π-system with ethynyl substituents. Compressing and relaxing single molecule junctions gave continuous changes in conductan...

Abstract. Counterions are ubiquitous in charged molecular films, yet their influence on charge transport in solid-state molecular junctions (MJs) remains i

Three different theoretical methods, which are density functional theory (DFT), a minimal tight-binding (Hückel) model (TBM), and an orbital analysis (OA)

Abstract. The identification of molecular materials with high thermoelectric performance has attracted considerable attention due to their unique quantum p

Abstract. The exploration of unique metallophilic interactions, a pivotal category of intermolecular interactions that govern material properties and react

Electron transfer (ET) is involved in many fundamental biological processes. While spectroscopic and electrochemical techniques have established the theoreti...

Abstract. Integrating the selectivity of biological recognition with the robustness of solid-state electronics remains a formidable challenge. Here, we dem

Magnetic impurities and weak links create distinct subgap excitations in superconductors. Here, the authors tune a nickelocene/Fe junction on Pb to show that combined Yu-Shiba-Rusinov (YSR) and multip...

AbstractChiral 8-amino-2-carboxylic acid quinoline-based aromatic oligoamide foldamers with lengths up to circa 5 nm were synthesized to investigate their

Electron transmission from an input electrode, through a molecular system, to an output electrode has been widely studied using the steady-state non-equilibrium Green's function (NEGF) method. Recentl...

Abstract. The Electric Double Layer (EDL) that self-organizes at electrode–electrolyte interfaces plays a fundamental role in electrochemistry. While its s

The Non-Equilibrium Green's Function (NEGF) approach is applied to a chain of Hubbard atoms in a helical geometry sandwiched between two leads, one of which is magnetic, to assess what role the electr...

This review highlights recent advances in STM-BJ-based single-molecule detection, covering ion sensing, biomolecular recognition, and organic small-molecule analysis. It summarizes molecular recognit...

Abstract. Successive oxidations, or reductions, of an extended molecular π-system can give rise to significant changes in the electronic structure compared

The development of molecular diodes has been hindered by trial-and-error approaches due to the breakdown of classical transport models at the metal–molecule interface. Su et al. investigate 144 molecu...

Porphyrins, phthalocyanines and their numerous analogues and derivatives are materials of tremendous importance. The journal represents a timely ongoing research in this field.

Weak vdW contact, strong chemisorption, and weak coordination lead to conventional, reversed, and suppressed odd–even conductance trends, respectively, providing a conceptual framework for tailoring ...

Abstract. Conjugated molecules with diradical character have emerged as promising building blocks for high-conductance single-molecule electronics because

Abstract. The construction of robust Au-C covalent bonds is a pivotal goal in molecular electronics. We herein report that the transmetalation of organoger

While single-molecule junction performance depends on the molecule–electrode interface, the limited range of anchoring groups restricts integration of many

Single-molecule detection and quantification of O 6-methylguanine using electrical tunneling fingerprints, Sakano, Shinya, Takahagi, Wataru, Suzuki, Miyuka, Komoto, Yuki, Ohshiro, Takahito, Taniguchi, Masateru

ANT.UI is a Python graphical interface that automates the construction of molecular-junction geometries for NEGF-DFT quantum transport calculations. Through a real-time 3D viewer, users interactively ...

AbstractWe report highly efficient, long-range hole transport—exhibiting weak dependence on molecular length and temperature—in conjugated molecular device

Abstract. Molecular topology offers a powerful yet underexplored strategy for controlling charge transport in molecular electronics. Here, we construct dou

Stacking antiaromatic rings does more than switch aromaticity: it rewires how electrons interfere and flow through space. Here, we show that stacked-ring aromaticity (SRA), generated by cofacial coupl...

Abstract. Understanding the structural origins of conductance dispersion remains a central challenge in single-molecule electronics. Here, we correlate vib

Abstract. In molecular electronics, the development of molecular wires capable of carrying high electrical current with minimal loss remains a central chal

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

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

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...

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 ...

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....

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...

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

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...

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...

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

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...

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...

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.

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...

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...

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 ...

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...