Molecules where the energy of the lowest excited singlet state is found below the energy of
the lowest triplet state (inverted singlet–triplet molecules) are extremely rare. It is particularly …

Energy storage is a more sustainable choice to meet net‐zero carbon foot print and
decarbonization of the environment in the pursuit of an energy independent future, green …

Molecular materials are poised to play a significant role in the development of future
optoelectronic and quantum technologies. A crucial aspect of these areas is the role of spin …

We have recently discussed an algorithm to automatically generate auxiliary basis sets
(ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) …

The thermostable four-coordinate divalent lanthanide (Ln) bis-amidinate complexes [Ln
(Piso) 2](Ln= Tb, Dy; Piso={(NDipp) 2CtBu}, Dipp= C6H3iPr2-2, 6) were prepared by the …

The implementation of multireference configuration interaction (MRCI) methods in quantum
systems with large active spaces is hindered by the expansion of configuration bases or the …

A systematic analysis was conducted to explore the spin-state energetics of a series of 19
FeN4 complexes. The performance of a large number of multireference methods was …

Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …

The thermolysis of trans-3, 4-dimethyl-1, 2-dioxetane is studied by trajectory surface
hopping. The significant difference between long and short dissociation times is rationalized …

Molecular rings of N carbon atoms (cyclo [N] carbons, or CN) are excellent benchmarking
systems for testing quantum chemical theoretical methods and valuable precursors to other …