Browsing Articles publicats (D-Q) by Subject "Espectres vibracionals"

Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?