Computational molecular spectroscopy

V Barone, S Alessandrini, M Biczysko… - Nature Reviews …, 2021 - nature.com
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

Exploring hydroperoxides in combustion: History, recent advances and perspectives

Z Wang, O Herbinet, N Hansen… - Progress in Energy and …, 2019 - Elsevier
The aim of this paper is to review recent progress in detection and quantification of
hydroperoxides, and to understand their reaction kinetics in combustion environments …

Evolution of Solute–Water Interactions in the Benzaldehyde-(H2O)1–6 Clusters by Rotational Spectroscopy

W Li, C Pérez, AL Steber, M Schnell, D Lv… - Journal of the …, 2023 - ACS Publications
The investigation on the preferred arrangement and intermolecular interactions of gas phase
solute–water clusters gives insights into the intermolecular potentials that govern the …

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 …

Rotational dive into the water clusters on a simple sugar substrate

AL Steber, B Temelso, Z Kisiel… - Proceedings of the …, 2023 - National Acad Sciences
Most biomolecular activity takes place in aqueous environments, and it is strongly influenced
by the surrounding water molecules. The hydrogen bond networks that these water …

Conformer-specific desorption in propanol ices probed by chirped-pulse millimeter-wave rotational spectroscopy

Q Borengasser, T Hager… - The Journal of …, 2023 - ACS Publications
We present a new technique for the detection of molecules desorbed from an ice surface
using broad-band millimeter-wave rotational spectroscopy. The approach permits …

Substitution reactions in the pyrolysis of acetone revealed through a modeling, experiment, theory paradigm

DP Zaleski, R Sivaramakrishnan… - Journal of the …, 2021 - ACS Publications
The development of high-fidelity mechanisms for chemically reactive systems is a
challenging process that requires the compilation of rate descriptions for a large and …

Highly efficient detection and separation of chiral molecules through shortcuts to adiabaticity

NV Vitanov, M Drewsen - Physical Review Letters, 2019 - APS
A highly efficient method for optical or microwave detection and separation of left-and right-
handed chiral molecules is proposed. The method utilizes a closed-loop three-state system …

[HTML][HTML] Molecular structure determination: Equilibrium structure of pyrimidine (m-C4H4N2) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) …

ZN Heim, BK Amberger, BJ Esselman… - The Journal of …, 2020 - pubs.aip.org
The pure rotational spectrum of pyrimidine (mC 4 H 4 N 2), the meta-substituted dinitrogen
analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 …

Conformational panorama and chirality controlled structure–energy relationship in a chiral carboxylic acid dimer

F Xie, NA Seifert, W Jäger, Y Xu - … Chemie International Edition, 2020 - Wiley Online Library
Chirality recognition in dimers of tetrahydro‐2‐furoic acid (THFA) was studied in a conformer‐
specific manner using rotational spectroscopy and theoretical approaches. THFA shows a …