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Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
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 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 …
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 …
spectra, particularly the rotational structure. The current version can handle linear …
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
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 …
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
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 …
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
Structure determination is necessary to identify unknown organic molecules, such as those
in natural products, forensic samples, the interstellar medium, and laboratory syntheses …
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 …
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 …
rotational spectra of the analyte complexed with a small chiral molecule of known …
Exhaustive product analysis of three benzene discharges by microwave spectroscopy
Using chirped and cavity microwave spectroscopies, automated double resonance, new
high-speed fitting and deep learning algorithms, and large databases of computed …
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
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 …
was investigated using chirped pulse Fourier transform microwave spectroscopy and …