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 ...
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 ...
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 ...
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 ...
Discoveries and progress in materials science often lay the foundation for technological breakthroughs that reshape many industrial and commercial fields, including medicine, consumer electronics, and ...
A useful tool for analyzing the chemical interactions between any two fragments of a molecule on the basis of a standard DFT or Hartree-Fock calculation. The Author ...
Abstract: Correlated electronic structure calculations enable an accurate prediction of the physicochemical properties of complex molecular systems; however, the scale of these calculations is limited ...
Abstract: In this paper, the quantum chemical calculation was applied to obtain the effects of DMP-30 contents on the molecular orbital energy level distribution of anhydride cured epoxy resin. When ...
A detailed map of thousands of neurons in the mouse brain was created by a team of researchers from the Allen Institute, Baylor College of Medicine, and Princeton University. This wiring diagram ...
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