Oxidative Evolution of Z/E-Diaminotetraphenylethylene

We report that Z/E-diaminotetraphenylethylene (Z/E-2NH2-TPE) molecules suffer primarily from oxidative evolution rather than recognized isomerization. The oxide is separated and its structure is deciphered by single crystal. The oxidative evolution...

Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions

A new ReaxFF reactive force field has been developed for metal carbonate systems including Na+, Ca2+, and Mg2+ cations and the CO32- anion. This force field is fully transferable with...

Photoelectron Spectroscopy in Molecular Physical Chemistry

Photoelectron spectroscopy has long been a powerful method in the toolbox of experimental physical chemistry and molecular physics. Recent improvements in coincidence methods, charged-particle imaging, and electron energy resolution have...

Polarization-dependent excitons and plasmon activity in nodal-line semimetal ZrSiS

The optical properties of ZrSiS arise from intense excitonic activity, with different character and spatial extension depending on the polarization of the incident light. The system also exhibits plasmonic activity, while the plasmons are unstable and decay into electron–hole pairs.

Decomposing and Analyzing Contact Resonance Frequency in Contact Mode Voltage Modulated Scanning Probe Microscopies

The contact mode voltage modulated scanning probe microscopy (SPM) techniques, such as switching spectroscopy piezoresponse force microscope (SS-PFM), are powerful tools for detecting local electromechanical behaviors. However, interpreting their signals,...

An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method.

We report on the molecular dynamics atomistic applying the constant potential method to determine the structural and electrostatic interactions at the electrode-electrolyte interface of electrochemical supercapacitors as a function of...

The Impact of Twisting on the Intersystem Crossing in Acenes: An Experimental and Computational Study

Due to their unique excited state dynamics, acenes play a dominant role in optoelectronic and light-harvesting applications. Their optical and electronic properties are typically tailored by side-group engineering, which often...

CO2 Reduction on Single-Atom Ir Catalysts with Chemical Functionalization

As promising catalytic systems, single-atom catalysts (SACs) demonstrate improved catalytic performance for electrochemical reactions. However, the pinning of metal atoms on surfaces usually depends on the adsorption on defects. In...

Solvent and cosolute dependence of Mg surface enrichment in submicron aerosol particles

The formation of multicomponent aerosol particles from precursor solution droplets often involves segregation and surface enrichment of the different solutes, resulting in non-homogeneous particle structures and diverse morphologies. In particular,...