Atom tunneling in chemistry
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
The structures, relative stabilities, and infrared spectra of the six low-energy conformers of
glycine have been characterized using a state-of-the-art quantum-mechanical approach …
glycine have been characterized using a state-of-the-art quantum-mechanical approach …
Computational challenges in Astrochemistry
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 …
newborn universe starts with the simplest atoms formed after the Big Bang and proceeds …
IR-induced and tunneling reactions in cryogenic matrices: the (incomplete) story of a successful endeavor
In this article, IR-induced and tunneling-driven reactions observed in cryogenic matrices are
described in a historical perspective, the entangling of the two types of processes being …
described in a historical perspective, the entangling of the two types of processes being …
[HTML][HTML] Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of …
A full-dimensional, permutationally invariant potential energy surface (PES) for the glycine
amino acid is reported. A precise fit to energies and gradients calculated at the density …
amino acid is reported. A precise fit to energies and gradients calculated at the density …
Non-energetic, Low-Temperature Formation of Cα-Glycyl Radical, a Potential Interstellar Precursor of Natural Amino Acids
A Schneiker, S Góbi, PR Joshi, G Bazsó… - The Journal of …, 2021 - ACS Publications
The reaction of H atoms with glycine was investigated at 3.1 K in para-H2, a quantum-solid
host. The reaction was followed by IR spectroscopy, with the spectral analysis aided by …
host. The reaction was followed by IR spectroscopy, with the spectral analysis aided by …
CC/DFT route toward accurate structures and spectroscopic features for observed and elusive conformers of flexible molecules: pyruvic acid as a case study
The structures and relative stabilities as well as the rotational and vibrational spectra of the
three low-energy conformers of pyruvic acid (PA) have been characterized using a state-of …
three low-energy conformers of pyruvic acid (PA) have been characterized using a state-of …
Glycine conformers: a never-ending story?
The structure and vibrational spectra of a marginally stable conformer of glycine (usually
referred to as VIp or ttc) recently detected in low-temperature matrices have been …
referred to as VIp or ttc) recently detected in low-temperature matrices have been …