A methodology to locally characterize conical intersections (CIs) between two adiabatic
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …

Formic acid dimer as the prototypical doubly hydrogen-bonded gas-phase species is
discussed from the perspective of the three translational and the three rotational degrees of …

The ring-polymer instanton approach is applied to compute the ground-state tunnelling
splitting of four isotopomers of the formic acid dimer using the accurate PES of Qu and …

The rotationally resolved infrared spectra of (HCOOH) 2,(HCOOD) 2, and HCOOH—HCOOD
complexes have been measured in 7.2 μm region by using a segmented rapid-scan …

We report rigorous quantum five-dimensional (5D) calculations of the coupled translation-
rotation (TR) eigenstates of a H 2 molecule adsorbed in metal organic framework-5 (MOF-5) …

The Raman spectrum of formic acid dimer in the OH stretch fundamental range is analysed
in terms of a fully coupled vibrational Hamiltonian for the seven most important in-plane …

Nonadiabatic dynamics in the framework of time-dependent density functional theory was
used to simulate gas-phase relaxation dynamics of pairs of conformations of formic acid …

The interstellar medium is characterized by a complex chemistry, especially on the surface
of ice grains in molecular clouds. In an attempt to investigate possible reactions leading to …

Potential energy surface (PES) of cis-trans and trans-trans formic acid dimers were sampled
using a stochastic method, and the geometries, energies, and vibrational frequencies were …

En este trabajo, se construyeron las superficies de energía potencial (PES, por sus siglas en
inglé s) de dímeros cis-trans y trans-trans del ácido fórmico a partir de una versión …