A simple, four-step method for better introducing undergraduate students to the fundamentals of molecular orbital (MO) theory of the polyatomic molecules H2O, NH3, BH3 and SiH4 using group theory is ...

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 ...

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 ...

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 ...

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 ...

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF ...

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 ...

Ask the publishers to restore access to 500,000+ books. An icon used to represent a menu that can be toggled by interacting with this icon. A line drawing of the Internet Archive headquarters building ...

Royalty-free licenses let you pay once to use copyrighted images and video clips in personal and commercial projects on an ongoing basis without requiring additional payments each time you use that ...