Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Hydrogen bonds (H-bonds) can be interpreted as a classical electrostatic interaction or as a
covalent chemical bond if the interaction is strong enough. As a result, short strong H-bonds …

Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11
atoms and for clusters have been calculated using the permutationally invariant polynomial …

The CcCR quartic force field (QFF) methodology is capable of computing B 0 and C 0
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …

Quartic force fields have been defining the potential portion of the internuclear Hamiltonian
for decades. This review discusses the history of their development as a tool for analyzing …

Cosmic evolution is the tale of progressive transition from simplicity to complexity. The
newborn universe starts with the simplest atoms formed after the Big Bang and proceeds …

In this review, the origins of astrochemistry and the initial applications of quantum chemistry
to the discovery of new molecules in space are discussed. Furthermore, more recent …

The recent synthesis of diaminomethane ((NH2) 2CH2) under simulated interstellar
conditions implies that this molecule is likely present in the interstellar medium (ISM), and …

Quantum chemistry can uniquely answer astrochemical questions that no other technique
can provide. Computations can be parallelized, automated, and left to run continuously …