This is the official repository of the modern open-source version of MOPAC, which is now released under an Apache license (versions 22.0.0 through 23.0.3 are available under an LGPL license). This is ...

Single-atom catalysts (SACs), with their excellent metal atom utilization and unique physicochemical properties, hold promise for broad applications, especially in heterogeneous catalysis and energy ...

Organic light-emitting diodes (OLEDs) have become a cornerstone in display and lighting technologies, driving the demand for efficient organic thermally activated delayed fluorescence (TADF) materials ...

The disagreements between calculations of the benzene energy states by the method of antisymmetric molecular orbitals (A.S.M.O.) and by the augmented valence-bond theory given in previous papers ...

ABSTRACT: In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide ...

School of Chemistry, Xi’an Jiaotong University, Engineering Research Center of Energy Storage Materials and Devices, Ministry of Education, Xi’an 710049, China School of Chemistry, Xi’an Jiaotong ...

The properties of equivalent orbitals, as defined in previous parts, are examined in more detail. It is shown that the character of an equivalent set can be deduced knowing the symmetry group of a ...

Are there any exciting practical applications for electrochemistry on the horizon or that people might encounter in their everyday lives and might not even realize? The first application is the ...

In chemistry, understanding the stability and bonding strength of molecules is crucial for predicting their behavior and properties. One important factor that affects the bond strength between atoms ...