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 …

Nanobowls represent vital molecular building blocks of end-capped nanotubes and
fullerenes detected in combustion systems and in deep space such as toward the planetary …

Molecular beam experiments together with electronic structure calculations provide the first
evidence of a complex network of elementary gas-phase reactions culminating in the bottom …

We investigate the influence of sumanene modifications on its adsorption properties towards
the hydrogen molecule. The benzylic positions of sumanene were substituted with boron …

Intramolecular ring‐expansion reactions (RER) of the N‐heterocyclic carbene 1, 3‐
dimethylimidazolin‐2‐ylidene were observed upon vacuum ultraviolet (VUV) …

Density functional theory (DFT) was performed in the gas phase to investigate the
tautomerization and transitions in efavirenz. The amide and imidic tautomers' geometrical …

The H/D loss and CH3/CD3 loss reactions from energy selected ethanol isotopologue ions
C2H5OH+, C2D5OD+, CD3CH2OH+, and CH3CD2OH+ have been studied by imaging …

Adipic acid, a model compound for oxygenated organic aerosol, has been studied at the
VUV beamline of the Swiss Light Source. Internal energy selected cations were prepared by …

Circumtrindene as a π-bowl shaped carbon structure decorated by Li and Li+ and examined
for H 2 adsorption using M06-2X/6-311++ G (d, p)//B3LYP/GEN level of theory. All polygons …

The non-covalent interactions in organic molecules are known to drive their self-assembly to
form molecular crystals. We compare, in the case of anthracene and against experimental …