Results 21 to 30 of about 4,448,305 (256)

HSQC Spectra Simulation and Matching for Molecular Identification [PDF]

, 2023
In the pursuit of improved compound identification and database search tasks, this study explores Heteronuclear Single Quantum Coherence (HSQC) spectra simulation and matching methodologies. HSQC spectra serve as unique molecular fingerprints, enabling a
Magnus J., Jonahnsson, Martin, Priessner, Jon Paul, Janet, Richard J., Lewis, Anna, Tomberg, Jonathan M., Goodman   +5 more
core   +1 more source

Graphene Domain Signature of Raman Spectra of sp² Amorphous Carbons

Nanomaterials, 2020
The standard D-G-2D pattern of Raman spectra of sp2 amorphous carbons is considered from the viewpoint of graphene domains presenting their basic structure units (BSUs) in terms of molecular spectroscopy. The molecular approximation allows connecting the
Elena F. Sheka, Yevgeny A. Golubev, Nadezhda A. Popova   +2 more
doaj   +1 more source

The ExoMol Atlas of Molecular Opacities

Atoms, 2018
The ExoMol project is dedicated to providing molecular line lists for exoplanet and other hot atmospheres. The ExoMol procedure uses a mixture of ab initio calculations and available laboratory data.
Jonathan Tennyson, Sergei N. Yurchenko
doaj   +1 more source

Vibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths

Scientific Reports, 2021
Quenching of vibrational excitations in resonant inelastic X-ray scattering (RIXS) spectra of liquid acetic acid is observed. At the oxygen core resonance associated with localized excitations at the O–H bond, the spectra lack the typical progression of ...
Viktoriia Savchenko, Iulia Emilia Brumboiu, Victor Kimberg, Michael Odelius, Pavel Krasnov, Ji-Cai Liu, Jan-Erik Rubensson, Olle Björneholm, Conny Såthe, Johan Gråsjö, Minjie Dong, Annette Pietzsch, Alexander Föhlisch, Thorsten Schmitt, Daniel McNally, Xingye Lu, Sergey P. Polyutov, Patrick Norman, Marcella Iannuzzi, Faris Gel’mukhanov, Victor Ekholm   +20 more
doaj   +1 more source

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

Frontiers in Chemistry, 2022
Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the geometrical structure of molecules and molecular complexes. The analysis of experimental IR spectra can nowadays be reliably supported by the results of quantum-chemical ...
Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny   +3 more
doaj   +1 more source

Isoniazid–Saccharin Salts: Synthesis, Structural Aspects, Thermal Properties and Spectroscopic Characterization

Molecules
This investigation focused on isoniazid (INH)—saccharin (SAC) salts. One hydrate and one anhydrous INH-SAC salt form were synthesized and characterized spectroscopically by Raman and infrared spectroscopy.
Rezvan Mohammadi, Ayberk Yilmaz, Nihal Sarier, José António Paixão, Gulce Ogruc Ildiz, Rui Fausto   +5 more
doaj   +1 more source

Molecular Spectra, Reaction Dynamics, Symmetries and Life

CHIMIA, 2003
We provide a short review of the work of the group for molecular kinetics and spectroscopy at the Laboratory for Physical Chemistry of ETH Zürich contributing to our understanding of the fundamental physical-chemical primary processes in ...
Martin Quack
doaj   +1 more source

Interpretable Deep Supramolecular Language Modeling for Cocrystal Design: PCA-Augmented DeepCocrystal Screening of Picolinamide, Nicotinamide, and Isonicotinamide Systems

Molecules
Cocrystallization is an effective strategy for modifying the physicochemical properties of active pharmaceutical ingredients (APIs), yet rational coformer selection remains challenging. In this work, we propose an interpretable extension of DeepCocrystal
Bahadır Bozkurt, Ayberk Yilmaz, Gulce Ogruc Ildiz, Rui Fausto   +3 more
doaj   +1 more source

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules, 2020
We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin.
Sulejman Skoko, Matteo Ambrosetti, Tommaso Giovannini, Chiara Cappelli   +3 more
doaj   +1 more source

Interference Structures in the High-Order Above-Threshold Ionization Spectra of Polyatomic Molecules in a Bicircular Laser Field

Molecules
We analyze the high-order above-threshold ionization (HATI) process of a small polyatomic molecule with C3 symmetry, which is induced by a bicircular strong laser field.
Elvedin Hasović, Azra Gazibegović-Busuladžić, Mustafa Busuladžić   +2 more
doaj   +1 more source