Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

Noncovalent interactions are essential for the existence of solid and liquid phases. 1, 2
Traditionally touted as weak forces, quantification of these interactions, which govern the …

With numerous new quantum chemistry methods being developed in recent years and the
promise of even more new methods to be developed in the near future, it is clearly critical …

We analyze the error compensations that are responsible for the relatively good
performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry …

Boron-based compounds exhibiting a multiresonance thermally activated delayed
fluorescence are regarded promising as a narrowband blue emitter desired for efficient …

Chemists continuously harvest the power of non-covalent interactions to control phenomena
in both the micro-and macroscopic worlds. From the quantum chemical perspective, the …

Advances in computational chemistry create an ongoing need for larger and higher-quality
datasets that characterize noncovalent molecular interactions. We present three benchmark …

Noncovalent interactions are of fundamental importance across the disciplines of chemistry,
materials science, and biology. Quantum chemical calculations on noncovalently bound …

Dynamic macroscopically chiral nanocomposites are prepared by combining silver
nanoparticles (AgNPs) and dynamic helical poly (phenylacetylene) s (PPAs) bearing …