Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy

C Puzzarini, J Bloino, N Tasinato, V Barone - Chemical reviews, 2019 - ACS Publications
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

The hydrogen bond and beyond: Perspectives for rotational investigations of non‐covalent interactions

M Juanes, RT Saragi, W Caminati… - Chemistry–A European …, 2019 - Wiley Online Library
In the last decade, experiment and theory have expanded our vision of non‐covalent
interactions (NCIs), shifting the focus from the conventional hydrogen bond to new bridging …

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

CM Western - Journal of Quantitative Spectroscopy and Radiative …, 2017 - Elsevier
The pgopher program is a general purpose program for simulating and fitting molecular
spectra, particularly the rotational structure. The current version can handle linear …

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

JO Richardson, C Pérez, S Lobsiger, AA Reid… - Science, 2016 - science.org
The nature of the intermolecular forces between water molecules is the same in small
hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give …

High-resolution spectroscopic studies of complexes formed by medium-size organic molecules

M Becucci, S Melandri - Chemical Reviews, 2016 - ACS Publications
A wealth of structural and dynamical information has been obtained in the last 30 years from
the study of high-resolution spectra of molecular clusters generated in a cold supersonic …

Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion

AH Cheng, A Lo, S Miret, BH Pate… - The Journal of Chemical …, 2024 - pubs.aip.org
Structure determination is necessary to identify unknown organic molecules, such as those
in natural products, forensic samples, the interstellar medium, and laboratory syntheses …

Water Arrangements upon Interaction with a Rigid Solute: Multiconfigurational Fenchone-(H2O)4–7 Hydrates

E Burevschi, M Chrayteh… - Journal of the …, 2024 - ACS Publications
Insight into the arrangements of water molecules around solutes is important to understand
how solvation proceeds and to build reliable models to describe water–solute interactions …

Accuracy of quantum chemistry structures of chiral tag complexes and the assignment of absolute configuration

K Mayer, C West, FE Marshall, G Sedo… - Physical Chemistry …, 2022 - pubs.rsc.org
The absolute configuration of a molecule can be established by analysis of molecular
rotational spectra of the analyte complexed with a small chiral molecule of known …

Exhaustive product analysis of three benzene discharges by microwave spectroscopy

MC McCarthy, KLK Lee, PB Carroll… - The Journal of …, 2020 - ACS Publications
Using chirped and cavity microwave spectroscopies, automated double resonance, new
high-speed fitting and deep learning algorithms, and large databases of computed …

Alternating 1-phenyl-2, 2, 2-trifluoroethanol conformational landscape with the addition of one water: Conformations and large amplitude motions

CD Carlson, AS Hazrah, D Mason, Q Yang… - The Journal of …, 2022 - ACS Publications
The 1: 1 adduct of 1-phenyl-2, 2, 2-trifluoroethanol (PhTFE), a chiral fluoroalcohol, with water
was investigated using chirped pulse Fourier transform microwave spectroscopy and …