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 ...

IIT JAM Chemistry (CY) Syllabus 2026: The IIT JAM Chemistry (CY) syllabus is a very important guide for students who want to get into an IIT or IISc for their master's degree. It clearly lists all the ...

The recently synthesized Möbius carbon nanobelts (CNBs) have gained attention owing to their unique π-conjugation topology, which results in distinctive electronic properties with both fundamental and ...

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 ...

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 ...

I'm currently working on visualizing 4-component SCF molecular orbitals. I've attempted using both molden and cube file formats, but both seem to require real numbers. Converting complex molecular ...

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 ...

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 ...