The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …

We review several methods for computing kinetic isotope effects in chemical reactions
including semiclassical and quantum instanton theory. These methods describe both the …

Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms
are typically forced to use lower-level electronic structure methods such as density functional …

The'in silico'exploration of chemical, physical and biological systems requires accurate and
efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level …

By near-infrared (NIR) spectroscopy and anharmonic density functional theory (DFT)
calculations, we investigate five kinds of saturated and unsaturated carboxylic acids …

We present a full-dimensional potential energy surface for acetylacetone (AcAc) using full
and fragmented permutationally invariant polynomial approaches. Previously reported …

The harmonic vibrational frequencies of the cis-enol forms of some of β-diketones with
different substitution in beta position, vis. H, CH3, and Ph ring, as the symmetric and …

The properties of colloidal nanoparticles are the key parameters in the fabrication of
inexpensive solar cells based on the solution methods. In this study, Different nanostructures …

We present the isolated gas phase infrared spectra of formic acid dimer,(HCOOH) 2, and its
deuterated counterpart formic-d acid,(DCOOH) 2, at room temperature. The formic acid …

The vibrational signatures and ultrafast dynamics of the intramolecular H-bond in a series of
β-diketones are investigated with 2D IR spectroscopy and computational modeling. The …