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 …

Experimental evidence for ultrafast intermolecular relaxation processes in hydrated biomolecules

X Ren, E Wang, AD Skitnevskaya, AB Trofimov… - Nature Physics, 2018 - nature.com
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 …

Differentiation of ferrocene D5d and D5h conformers using IR spectroscopy

N Mohammadi, A Ganesan, CT Chantler… - Journal of Organometallic …, 2012 - Elsevier
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) …

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 …

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 …

Thermodynamics of hydration and oxidation in the proton conductor Gd-doped barium cerate from density functional theory calculations

J Hermet, F Bottin, G Dezanneau, G Geneste - Physical Review B …, 2012 - APS
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 …

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 …

Deciphering the conformational preference and ionization dynamics of tetrahydrofuran: Insights from advanced spectroscopic techniques

SM Park, CH Kwon - The Journal of Chemical Physics, 2024 - pubs.aip.org
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 …

Dynamical (e, 2e) investigations of tetrahydrofuran and tetrahydrofurfuryl alcohol as DNA analogues

DB Jones, JD Builth-Williams, SM Bellm, L Chiari… - Chemical Physics …, 2013 - Elsevier
Triple differential cross section measurements for the electron-impact ionization of the
highest occupied molecular orbital of tetrahydrofuran (THF) are reported. Experimental …

OH··· X (X= O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene

HS Biswal, S Wategaonkar - The Journal of chemical physics, 2011 - pubs.aip.org
In this article, hydrogen bonding interaction between p-cresol (p-CR) and cyclic ether,
tetrahydrofuran (THF) and thioether, tetrahydrothiophene (THT) has been investigated. Two …