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Future of computational molecular spectroscopy—from supporting interpretation to leading the innovation
F Wang - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Molecular spectroscopy measures transitions between discrete molecular energies which
follow quantum mechanics. Structural information of a molecule is encoded in the spectra …
follow quantum mechanics. Structural information of a molecule is encoded in the spectra …
Experimental evidence for ultrafast intermolecular relaxation processes in hydrated biomolecules
Cell and gene damage caused by ionizing radiation has been studied for many years. It is
accepted that DNA lesions (single-and double-strand breaks, for example) are induced by …
accepted that DNA lesions (single-and double-strand breaks, for example) are induced by …
Differentiation of ferrocene D5d and D5h conformers using IR spectroscopy
Fingerprinting in the infrared (IR) spectral region of 450–500 cm− 1 of ferrocene is
discovered to be a sensitive way to differentiate the eclipsed (D5h) and staggered (D5d) …
discovered to be a sensitive way to differentiate the eclipsed (D5h) and staggered (D5d) …
Vibrational effects on valence electron momentum distributions of ethylene
N Watanabe, M Yamazaki, M Takahashi - The Journal of Chemical …, 2012 - pubs.aip.org
We report an electron momentum spectroscopy study of vibrational effects on the electron
momentum distributions for the outer valence orbitals of ethylene (C 2 H 4). The symmetric …
momentum distributions for the outer valence orbitals of ethylene (C 2 H 4). The symmetric …
Investigation of formation in electron-impact double ionization and fragmentation of tetrahydrofuran by multiparticle coincidence momentum imaging and ab initio …
S Jia, J Zhou, C Zhang, T Yang, J Xu, X Xue, X Hao… - Physical Review A, 2024 - APS
We report the fragmentation dynamics of double ionization of tetrahydrofuran (THF) induced
by electron impact (E 0= 200 eV). Using a multiparticle coincidence momentum …
by electron impact (E 0= 200 eV). Using a multiparticle coincidence momentum …
Thermodynamics of hydration and oxidation in the proton conductor Gd-doped barium cerate from density functional theory calculations
Hydration and oxidation of gadolinium-doped barium cerate, a system with highly promising
properties when used as electrolyte for protonic ceramic fuel cells, are investigated by …
properties when used as electrolyte for protonic ceramic fuel cells, are investigated by …
Experimental and theoretical investigation of the triple differential cross section for electron impact ionization of pyrimidine molecules
JD Builth-Williams, SM Bellm, DB Jones… - The Journal of …, 2012 - pubs.aip.org
Cross-section data for electron impact induced ionization of bio-molecules are important for
modelling the deposition of energy within a biological medium and for gaining knowledge of …
modelling the deposition of energy within a biological medium and for gaining knowledge of …
Deciphering the conformational preference and ionization dynamics of tetrahydrofuran: Insights from advanced spectroscopic techniques
Tetrahydrofuran (THF) has garnered significant attention due to its pivotal role in biological
and chemical processes. The diverse array of conformations exhibited by THF profoundly …
and chemical processes. The diverse array of conformations exhibited by THF profoundly …
Dynamical (e, 2e) investigations of tetrahydrofuran and tetrahydrofurfuryl alcohol as DNA analogues
Triple differential cross section measurements for the electron-impact ionization of the
highest occupied molecular orbital of tetrahydrofuran (THF) are reported. Experimental …
highest occupied molecular orbital of tetrahydrofuran (THF) are reported. Experimental …
OH··· X (X= O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene
In this article, hydrogen bonding interaction between p-cresol (p-CR) and cyclic ether,
tetrahydrofuran (THF) and thioether, tetrahydrothiophene (THT) has been investigated. Two …
tetrahydrofuran (THF) and thioether, tetrahydrothiophene (THT) has been investigated. Two …